Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1168.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= 1170. 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 17-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.905 8.06424 6.67567 F -1.75209 11.0042 3.03586 F 2.29631 9.2588 -0.10003 O 1.1823 8.3231 4.44376 N 1.08887 11.26155 5.00216 N 2.34539 11.04702 5.44034 N 2.23018 12.96597 4.24775 N -0.46917 7.32127 6.50481 N 3.56077 4.03188 12.06019 C 2.98583 12.09576 4.9631 C 1.04337 12.40334 4.29051 C 0.04121 10.30315 5.22938 C 0.0607 9.13144 4.21926 C -1.25124 8.29939 4.3784 C -1.23637 7.07098 3.46812 C -1.41665 7.87252 5.80572 C -2.17277 7.35091 8.05104 C -0.87259 7.02249 7.7859 C 2.81305 4.54258 11.33733 C 0.07391 6.39368 8.71218 C -0.17436 6.35332 10.08697 C 0.71754 5.74644 10.94945 C 1.88825 5.17012 10.44822 C 2.1502 5.21359 9.07695 C 1.2495 5.8201 8.2214 C 0.16908 9.64218 2.79499 C 1.20709 9.217 1.97298 C 1.28929 9.68402 0.67407 C 0.36948 10.57038 0.14497 C -0.6667 11.00705 0.95791 C -0.74467 10.53791 2.25333 H 4.03724 12.24222 5.14432 H 0.13376 12.7701 3.84409 H 1.06442 7.91494 5.3148 H -2.08782 8.94521 4.10964 H -2.73258 7.19183 8.95606 H -1.06406 6.81717 10.49009 H 0.52216 5.72115 12.01169 H 3.05675 4.76969 8.69177 H 1.44445 5.84969 7.15963 H 1.94572 8.53285 2.35865 H 0.47246 10.91154 -0.87415 H -1.40921 11.70714 0.60447 H -0.91099 10.82617 5.18306 H 0.17414 9.90105 6.23136 H -0.36985 6.455 3.69907 H -2.13862 6.478 3.60878 H -1.17804 7.37289 2.42391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 estimate D2E/DX2 ! ! R2 R(1,17) 1.7137 estimate D2E/DX2 ! ! R3 R(2,31) 1.3582 estimate D2E/DX2 ! ! R4 R(3,28) 1.3395 estimate D2E/DX2 ! ! R5 R(4,13) 1.4006 estimate D2E/DX2 ! ! R6 R(4,34) 0.9691 estimate D2E/DX2 ! ! R7 R(5,6) 1.3479 estimate D2E/DX2 ! ! R8 R(5,11) 1.3462 estimate D2E/DX2 ! ! R9 R(5,12) 1.438 estimate D2E/DX2 ! ! R10 R(6,10) 1.3182 estimate D2E/DX2 ! ! R11 R(7,10) 1.3565 estimate D2E/DX2 ! ! R12 R(7,11) 1.3141 estimate D2E/DX2 ! ! R13 R(8,16) 1.3001 estimate D2E/DX2 ! ! R14 R(8,18) 1.3759 estimate D2E/DX2 ! ! R15 R(9,19) 1.1586 estimate D2E/DX2 ! ! R16 R(10,32) 1.0769 estimate D2E/DX2 ! ! R17 R(11,33) 1.0776 estimate D2E/DX2 ! ! R18 R(12,13) 1.5471 estimate D2E/DX2 ! ! R19 R(12,44) 1.0874 estimate D2E/DX2 ! ! R20 R(12,45) 1.0878 estimate D2E/DX2 ! ! R21 R(13,14) 1.5617 estimate D2E/DX2 ! ! R22 R(13,26) 1.5169 estimate D2E/DX2 ! ! R23 R(14,15) 1.529 estimate D2E/DX2 ! ! R24 R(14,16) 1.4989 estimate D2E/DX2 ! ! R25 R(14,35) 1.0905 estimate D2E/DX2 ! ! R26 R(15,46) 1.0879 estimate D2E/DX2 ! ! R27 R(15,47) 1.0888 estimate D2E/DX2 ! ! R28 R(15,48) 1.0885 estimate D2E/DX2 ! ! R29 R(17,18) 1.367 estimate D2E/DX2 ! ! R30 R(17,36) 1.076 estimate D2E/DX2 ! ! R31 R(18,20) 1.466 estimate D2E/DX2 ! ! R32 R(19,23) 1.4281 estimate D2E/DX2 ! ! R33 R(20,21) 1.3976 estimate D2E/DX2 ! ! R34 R(20,25) 1.3971 estimate D2E/DX2 ! ! R35 R(21,22) 1.3812 estimate D2E/DX2 ! ! R36 R(21,37) 1.0813 estimate D2E/DX2 ! ! R37 R(22,23) 1.3978 estimate D2E/DX2 ! ! R38 R(22,38) 1.0804 estimate D2E/DX2 ! ! R39 R(23,24) 1.3967 estimate D2E/DX2 ! ! R40 R(24,25) 1.3824 estimate D2E/DX2 ! ! R41 R(24,39) 1.0804 estimate D2E/DX2 ! ! R42 R(25,40) 1.0799 estimate D2E/DX2 ! ! R43 R(26,27) 1.3907 estimate D2E/DX2 ! ! R44 R(26,31) 1.3895 estimate D2E/DX2 ! ! R45 R(27,28) 1.3828 estimate D2E/DX2 ! ! R46 R(27,41) 1.0781 estimate D2E/DX2 ! ! R47 R(28,29) 1.3826 estimate D2E/DX2 ! ! R48 R(29,30) 1.3875 estimate D2E/DX2 ! ! R49 R(29,42) 1.0796 estimate D2E/DX2 ! ! R50 R(30,31) 1.38 estimate D2E/DX2 ! ! R51 R(30,43) 1.08 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4202 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.8418 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.7765 estimate D2E/DX2 ! ! A4 A(6,5,12) 121.4481 estimate D2E/DX2 ! ! A5 A(11,5,12) 128.6243 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.0392 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1976 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.2748 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.509 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.439 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0502 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.4755 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.426 estimate D2E/DX2 ! ! A14 A(7,11,33) 127.096 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.1047 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.1007 estimate D2E/DX2 ! ! A17 A(5,12,45) 107.6307 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.3342 estimate D2E/DX2 ! ! A19 A(13,12,45) 108.6576 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.9075 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0299 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4197 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.714 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.0497 estimate D2E/DX2 ! ! A25 A(12,13,26) 111.0341 estimate D2E/DX2 ! ! A26 A(14,13,26) 109.5779 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.0518 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.9664 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.6871 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.8273 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.6658 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.5833 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.6485 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.6451 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4137 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.919 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5417 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.6254 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.7342 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.7369 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.5282 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.5331 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.9502 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.497 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0346 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4803 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4816 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.2797 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.8279 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8924 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.8128 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0323 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1445 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8726 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.496 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.629 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0173 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2287 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7538 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9379 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6425 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.4195 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7277 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.0798 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1911 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.3557 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4169 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.2273 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.7591 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5993 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.639 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7078 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.85 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.442 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3173 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0231 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6577 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0259 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.7146 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.2588 estimate D2E/DX2 ! ! A81 A(2,31,26) 118.9796 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.7782 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2267 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8847 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1498 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.037 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.648 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.36 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.1576 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 65.799 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -54.6264 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.6467 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.3691 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 176.2655 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.5007 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.9717 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -176.019 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.5101 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -80.8516 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 156.6742 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 39.1842 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 94.2038 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -28.2704 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -145.7605 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.1344 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.386 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1518 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6636 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.3826 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8227 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2986 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.9807 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.5917 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.9549 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 69.1304 estimate D2E/DX2 ! ! D31 D(5,12,13,14) -169.6209 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -48.7841 estimate D2E/DX2 ! ! D33 D(44,12,13,4) -169.6489 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -48.4002 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 72.4366 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -50.3163 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 70.9324 estimate D2E/DX2 ! ! D38 D(45,12,13,26) -168.2308 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -55.0243 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 66.7466 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -175.106 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -176.0352 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -54.2644 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 63.8831 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 62.241 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -175.9881 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -57.8407 estimate D2E/DX2 ! ! D48 D(4,13,26,27) 3.6727 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -176.4521 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 123.5816 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -56.5432 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -115.8936 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 63.9816 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.9357 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.0963 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.6127 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -63.9163 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 56.2443 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 176.5353 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.8348 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.0047 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2863 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 131.9394 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -48.4065 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -105.5632 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 74.0908 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 14.3471 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -165.9989 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6083 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.9188 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.7672 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.5433 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.0181 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -15.0168 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.7052 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.2599 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.3387 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -1.8427 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6267 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.1919 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.5193 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.0422 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4467 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.9919 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3528 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7904 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4762 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9614 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9583 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1077 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5158 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3348 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8647 estimate D2E/DX2 ! ! D94 D(19,23,24,39) 0.0018 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.285 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8521 estimate D2E/DX2 ! ! D97 D(23,24,25,20) 0.0042 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.5524 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8659 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.3093 estimate D2E/DX2 ! ! D101 D(13,26,27,28) 179.5973 estimate D2E/DX2 ! ! D102 D(13,26,27,41) -0.9778 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.2842 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1407 estimate D2E/DX2 ! ! D105 D(13,26,31,2) 1.867 estimate D2E/DX2 ! ! D106 D(13,26,31,30) -179.6005 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -178.2542 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.2783 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.8783 estimate D2E/DX2 ! ! D110 D(26,27,28,29) -0.0267 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.7029 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.4456 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.7928 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.2827 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.3558 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8659 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.3592 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.3321 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8609 estimate D2E/DX2 ! ! D120 D(42,29,30,43) -0.1696 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 178.5959 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0469 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -1.103 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.6521 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 -2.905003 8.064238 6.675673 2 9 0 -1.752087 11.004201 3.035856 3 9 0 2.296313 9.258796 -0.100034 4 8 0 1.182298 8.323105 4.443765 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345385 11.047025 5.440343 7 7 0 2.230184 12.965967 4.247755 8 7 0 -0.469174 7.321272 6.504812 9 7 0 3.560772 4.031875 12.060191 10 6 0 2.985825 12.095759 4.963096 11 6 0 1.043372 12.403341 4.290505 12 6 0 0.041209 10.303145 5.229384 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236366 7.070979 3.468120 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172769 7.350911 8.051038 18 6 0 -0.872587 7.022493 7.785896 19 6 0 2.813049 4.542581 11.337335 20 6 0 0.073906 6.393682 8.712180 21 6 0 -0.174359 6.353321 10.086974 22 6 0 0.717542 5.746438 10.949453 23 6 0 1.888253 5.170115 10.448217 24 6 0 2.150197 5.213589 9.076947 25 6 0 1.249503 5.820102 8.221399 26 6 0 0.169080 9.642185 2.794994 27 6 0 1.207092 9.217003 1.972980 28 6 0 1.289286 9.684024 0.674068 29 6 0 0.369475 10.570379 0.144972 30 6 0 -0.666697 11.007048 0.957913 31 6 0 -0.744668 10.537906 2.253330 32 1 0 4.037243 12.242218 5.144321 33 1 0 0.133764 12.770097 3.844093 34 1 0 1.064421 7.914943 5.314798 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732583 7.191830 8.956063 37 1 0 -1.064056 6.817174 10.490091 38 1 0 0.522158 5.721150 12.011692 39 1 0 3.056753 4.769686 8.691772 40 1 0 1.444446 5.849693 7.159628 41 1 0 1.945717 8.532847 2.358650 42 1 0 0.472459 10.911542 -0.874149 43 1 0 -1.409210 11.707138 0.604465 44 1 0 -0.910991 10.826166 5.183064 45 1 0 0.174140 9.901055 6.231360 46 1 0 -0.369853 6.455000 3.699069 47 1 0 -2.138621 6.477998 3.608782 48 1 0 -1.178043 7.372887 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664167 4.216764 4.771023 0.000000 5 N 5.382796 3.464626 5.612601 2.992487 0.000000 6 N 6.163573 4.751070 5.822023 3.125009 1.347904 7 N 7.502791 4.601707 5.714084 4.763681 2.185579 8 N 2.552343 5.219529 7.417945 2.824702 4.495693 9 N 9.330554 12.580875 13.296264 9.059897 10.401648 10 C 7.340840 5.230063 5.844576 4.213708 2.072645 11 C 6.332970 3.368431 5.543903 4.085476 1.346184 12 C 3.972986 2.918725 5.880379 2.416576 1.437974 13 C 3.996036 2.862491 4.865230 1.400642 2.491468 14 C 2.840364 3.060933 5.793273 2.434532 3.826175 15 C 3.749575 3.990370 5.477051 2.893033 5.031986 16 C 1.734580 4.194292 7.112369 2.968581 4.290553 17 C 1.713660 6.218967 9.489610 5.021360 5.935239 18 C 2.539398 6.260224 8.788110 4.133278 5.437473 19 C 8.174918 11.467674 12.382371 8.029509 9.394241 20 C 3.976433 7.537360 9.529065 4.813582 6.204075 21 C 4.692614 8.592914 10.877552 6.129141 7.179262 22 C 6.063021 9.816728 11.701296 7.012787 8.119399 23 C 6.751543 10.110971 11.320310 6.818589 8.210001 24 C 6.280714 9.233298 10.030056 5.663241 7.369404 25 C 4.968434 7.923022 9.064584 4.532114 6.324449 26 C 5.196111 2.367274 3.612934 2.342014 2.887894 27 C 6.352442 3.616700 2.342122 2.627631 3.656509 28 C 7.499002 4.070732 1.339461 4.009260 4.610977 29 C 7.723536 3.611985 2.343711 4.918388 4.958579 30 C 6.809033 2.344339 3.599315 4.772158 4.416188 31 C 5.508466 1.358187 4.052408 3.662860 3.382542 32 H 8.245928 6.284477 6.279722 4.899075 3.110435 33 H 6.276708 2.707041 5.706311 4.608120 2.128161 34 H 4.198880 4.761282 5.713484 0.969118 3.361266 35 H 2.833449 2.346312 6.086073 3.345492 4.031551 36 H 2.447653 7.109458 10.562909 6.080042 6.841016 37 H 4.415205 8.577307 11.375603 6.623594 7.382749 38 H 6.760813 10.660603 12.741918 8.029911 8.952695 39 H 7.103609 9.694509 9.900820 5.846874 7.722051 40 H 4.904705 7.334321 8.065380 3.682716 5.836890 41 H 6.510435 4.498884 2.587479 2.230360 3.894628 42 H 8.747240 4.499481 2.580168 5.956852 5.918907 43 H 7.236552 2.554084 4.496843 5.736534 5.077271 44 H 3.719168 2.312929 6.376094 3.345704 2.054688 45 H 3.612815 3.890826 6.708403 2.588784 2.049053 46 H 4.228097 4.800589 5.422444 2.540386 5.189299 47 H 3.536852 4.578664 6.415356 3.889745 5.936377 48 H 4.640885 3.726988 4.690215 3.248680 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651573 0.000000 9 N 9.721722 11.942471 7.610705 0.000000 10 C 1.318245 1.356454 6.091768 10.757581 0.000000 11 C 2.203851 1.314115 5.746162 11.695587 2.078487 12 C 2.430450 3.584108 3.283104 9.918471 3.457620 13 C 3.221844 4.405795 2.963318 9.986808 4.230461 14 C 4.648974 5.823605 2.467781 10.018830 5.719008 15 C 5.703293 6.883000 3.142090 10.299144 6.731290 16 C 4.935975 6.455216 1.300120 8.868126 6.158531 17 C 6.394584 8.085778 2.300854 7.743565 7.658986 18 C 5.661609 7.580931 1.375931 6.846026 6.970909 19 C 8.792100 11.025212 6.468956 1.158633 9.884901 20 C 6.125205 8.232591 2.455164 5.380106 7.419473 21 C 7.069027 9.143598 3.722329 4.820156 8.319644 22 C 7.816418 9.966064 4.862431 3.501060 9.016399 23 C 7.734717 9.966843 5.073005 2.586768 8.902570 24 C 6.876915 9.133830 4.233121 3.505127 8.061409 25 C 6.021292 8.234984 2.855527 4.824525 7.281155 26 C 3.702398 4.172073 4.422302 11.350023 4.319114 27 C 4.082560 4.502893 5.190488 11.583488 4.515741 28 C 5.068579 4.942436 6.532408 12.913181 5.204851 29 C 5.672069 5.102343 7.190799 13.960976 5.690904 30 C 5.400594 4.801286 6.662736 13.776252 5.528806 31 C 4.468185 4.327003 5.338327 12.531551 4.866859 32 H 2.092486 2.143153 6.809878 10.745511 1.076927 33 H 3.226183 2.143895 6.093657 12.474180 3.137061 34 H 3.386232 5.292488 2.029900 8.173758 4.614619 35 H 5.083474 5.901757 3.315725 10.920563 6.032929 36 H 7.280699 8.951976 3.338923 7.695924 8.525989 37 H 7.417269 9.360899 4.060843 5.622467 8.649432 38 H 8.652845 10.755624 5.819696 3.476949 9.817739 39 H 7.105126 9.360103 4.870888 3.484917 8.220669 40 H 5.547963 7.729020 2.501254 5.639044 6.798084 41 H 3.997206 4.827234 4.948765 10.816055 4.534237 42 H 6.587793 5.791732 8.259890 14.972129 6.464736 43 H 6.157796 5.301264 7.411719 14.657559 6.202018 44 H 3.273982 3.914145 3.771804 10.651475 4.104318 45 H 2.579391 4.189951 2.672809 8.938222 3.785603 46 H 5.611706 7.032350 2.938109 9.551424 6.684048 47 H 6.658598 7.847833 3.447485 10.482982 7.723558 48 H 5.917151 6.798893 4.142329 11.246180 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531728 1.561680 0.000000 15 C 5.857270 3.896299 2.547962 1.528993 0.000000 16 C 5.373629 2.892306 2.506853 1.498936 2.477774 17 C 7.071932 4.645333 4.779250 3.903467 4.685974 18 C 6.696431 4.258339 4.247306 3.658529 4.333345 19 C 10.704257 8.841621 8.905061 8.891499 9.204081 20 C 7.523767 5.235918 5.261356 4.916232 5.447542 21 C 8.466680 6.264484 6.496408 6.126550 6.741819 22 C 9.421365 7.344399 7.562092 7.319312 7.844903 23 C 9.536813 7.549555 7.604736 7.516075 7.880246 24 C 8.707906 6.719758 6.581241 6.570253 6.810114 25 C 7.670297 5.523568 5.328731 5.212406 5.507985 26 C 3.259589 2.525762 1.516947 2.515474 3.006572 27 C 3.943409 3.625349 2.523350 3.559703 3.579295 28 C 4.531421 4.763603 3.792511 4.700384 4.584065 29 C 4.582503 5.102001 4.331937 5.070116 5.086043 30 C 3.997517 4.386579 3.831888 4.401464 4.703010 31 C 3.290443 3.087007 2.547867 3.127864 3.706355 32 H 3.117407 4.442469 5.132790 6.640830 7.573791 33 H 1.077581 2.830804 3.658671 4.710732 5.873547 34 H 4.603839 2.599571 1.920297 2.527236 3.068569 35 H 4.668593 2.762352 2.159361 1.090497 2.156212 36 H 7.948906 5.591274 5.831112 4.937207 5.689533 37 H 8.607054 6.406921 6.778221 6.291638 7.028669 38 H 10.224484 8.199128 8.518514 8.249808 8.826498 39 H 9.038669 7.190327 6.928539 7.044340 7.142364 40 H 7.165405 5.052539 4.618487 4.582895 4.722872 41 H 4.418938 3.873270 2.715413 3.788727 3.673368 42 H 5.406020 6.148922 5.411200 6.114231 6.043617 43 H 4.481824 5.046265 4.675635 5.087273 5.452006 44 H 2.665272 1.087374 2.178345 2.673550 4.141054 45 H 3.283888 1.087797 2.157249 2.833814 4.199328 46 H 6.142456 4.161617 2.760314 2.154088 1.087939 47 H 6.760142 4.691456 3.500068 2.167305 1.088796 48 H 5.807264 4.235994 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718652 6.598852 5.687407 0.000000 20 C 3.585557 2.530009 1.466034 4.221483 0.000000 21 C 4.709604 3.022228 2.496052 3.710362 1.397613 22 C 5.960954 4.396481 3.763631 2.447626 2.416316 23 C 6.306991 5.195598 4.259283 1.428138 2.793348 24 C 5.522067 4.930382 3.751822 2.449281 2.415918 25 C 4.142015 3.752911 2.477635 3.712922 1.397100 26 C 3.835456 6.193561 5.732099 10.294082 6.750920 27 C 4.835448 7.200594 6.552170 10.588695 7.394056 28 C 6.077622 8.476375 7.895286 11.935726 8.770105 29 C 6.520181 8.906956 8.515511 12.945053 9.535681 30 C 5.821420 8.120838 7.908250 12.713393 9.053193 31 C 4.491694 6.768296 6.556202 11.450782 7.717603 32 H 7.019730 8.422478 7.637400 9.956731 7.914735 33 H 5.498908 7.237821 7.041698 11.446365 8.022501 34 H 2.529528 4.276043 3.264168 7.120497 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689176 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731867 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397059 39 H 6.161834 5.866955 4.619033 2.666453 3.396344 40 H 3.756430 4.016530 2.671388 4.586377 2.141196 41 H 4.860436 7.124758 6.299127 9.863634 6.960391 42 H 7.577931 9.966659 9.588025 13.970053 10.605075 43 H 6.461997 8.660900 8.591089 13.577660 9.806502 44 H 3.060620 4.679183 4.609136 9.551281 5.750791 45 H 2.612798 3.914389 3.434871 7.857994 4.297229 46 H 2.746479 4.795080 4.156554 8.493016 5.033087 47 H 2.700462 4.527337 4.398590 9.380587 5.563008 48 H 3.426836 5.714410 5.382093 10.168015 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006719 9.053886 9.029219 7.937268 6.724694 27 C 8.714699 9.636470 9.416524 8.208722 7.112206 28 C 10.091513 11.018848 10.782770 9.556900 8.479014 29 C 10.813082 11.837583 11.731428 10.566284 9.411071 30 C 10.258622 11.376335 11.430810 10.364255 9.128771 31 C 8.899550 10.035875 10.144044 9.126354 7.864620 32 H 8.766215 9.322828 9.097478 8.272129 7.647449 33 H 8.957875 10.007933 10.220196 9.410078 8.289036 34 H 5.171741 6.047485 5.879181 4.757099 3.587610 35 H 6.790269 8.055138 8.380815 7.520632 6.149031 36 H 2.920029 4.238647 5.259846 5.269686 4.275322 37 H 1.081306 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080355 2.148094 3.394239 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142610 40 H 3.382828 3.860288 3.387272 2.139819 1.079924 41 H 8.304941 9.114515 8.760843 7.496319 6.497348 42 H 11.888733 12.904880 12.773583 11.589037 10.452538 43 H 10.959297 12.127316 12.268064 11.252489 9.987173 44 H 6.678121 7.855380 8.218790 7.485601 6.241786 45 H 5.251060 6.310034 6.565201 5.828765 4.665923 46 H 6.391705 7.365633 7.231941 6.067399 4.845294 47 H 6.770586 7.910645 8.043889 7.063534 5.760942 48 H 7.795472 8.883884 8.868135 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217191 5.837704 6.421920 6.417064 33 H 3.299347 4.156630 4.572542 4.310199 3.475502 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936448 4.873790 4.939439 4.025437 36 H 7.237587 8.269572 9.538234 9.933412 9.099131 37 H 8.289501 9.135561 10.493396 11.097885 10.419950 38 H 10.022310 10.652036 12.034724 12.820194 12.310163 39 H 8.176301 8.266924 9.568607 10.673204 10.610435 40 H 5.921113 6.188411 7.535825 8.523253 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894344 3.393714 2.137986 1.079632 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875977 4.168971 5.145557 5.204555 4.236071 45 H 3.446107 4.434943 5.672226 6.126195 5.453391 46 H 3.356479 3.618674 4.725460 5.487673 5.321954 47 H 3.999977 4.622964 5.535494 5.919131 5.450317 48 H 2.664987 3.048438 3.806708 4.220467 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878341 4.148059 0.000000 34 H 4.418747 5.252813 5.157675 0.000000 35 H 2.790452 7.032584 4.431222 3.528523 0.000000 36 H 7.750784 9.266409 8.091060 5.310268 5.194024 37 H 9.043787 9.166876 9.002297 5.702558 6.803440 38 H 10.955894 10.101531 10.795748 7.067897 8.924628 39 H 9.443342 8.329736 9.800532 5.026528 8.055901 40 H 7.130450 7.186685 7.784770 2.795188 5.600138 41 H 3.357011 5.088603 4.841901 3.145997 4.416493 42 H 3.376704 7.120419 5.082396 6.901673 5.937982 43 H 2.127786 7.110587 3.742438 6.533516 4.513869 44 H 2.948576 5.147011 2.581322 3.520629 2.464787 45 H 4.132131 4.646102 3.732570 2.361637 3.245275 46 H 4.347501 7.416410 6.336806 2.607519 3.053048 47 H 4.501467 8.586350 6.693998 3.903176 2.518046 48 H 3.199103 7.636112 5.733029 3.698605 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940367 4.283845 0.000000 40 H 4.740895 4.280255 4.940614 2.472532 0.000000 41 H 8.198212 8.838699 10.154476 7.450115 5.522678 42 H 10.988249 12.176645 13.891995 11.657951 9.545085 43 H 9.585850 11.034332 13.026399 11.553251 9.242466 44 H 5.546361 6.652818 8.645534 8.045805 5.849801 45 H 4.817981 5.401874 7.141776 6.379187 4.346135 46 H 5.810456 6.836013 8.392492 6.285618 3.953928 47 H 5.427316 6.972958 8.846551 7.466393 5.083468 48 H 6.717019 8.086101 9.876457 7.999762 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940529 2.521894 0.000000 44 H 4.625733 6.213779 4.689126 0.000000 45 H 4.473071 7.183198 6.118078 1.769820 0.000000 46 H 3.387630 6.440852 6.183995 4.647813 4.310884 47 H 4.739942 6.824274 6.074691 4.784559 4.893271 48 H 3.332813 5.111111 4.706332 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114276250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716250429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39639675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2328 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1373 33. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54954758 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31579 -24.91839 -24.90107 -19.32240 -14.56848 Alpha occ. eigenvalues -- -14.50778 -14.50052 -14.48474 -14.46804 -10.40644 Alpha occ. eigenvalues -- -10.40114 -10.40036 -10.39857 -10.37155 -10.37155 Alpha occ. eigenvalues -- -10.36227 -10.36203 -10.36087 -10.35383 -10.35001 Alpha occ. eigenvalues -- -10.34882 -10.34692 -10.34211 -10.34136 -10.34015 Alpha occ. eigenvalues -- -10.33581 -10.33384 -10.33191 -10.33061 -10.32585 Alpha occ. eigenvalues -- -10.30902 -8.10345 -6.04016 -6.03670 -6.03409 Alpha occ. eigenvalues -- -1.27489 -1.26364 -1.11249 -1.07626 -1.02224 Alpha occ. eigenvalues -- -0.94080 -0.93465 -0.91249 -0.91063 -0.87410 Alpha occ. eigenvalues -- -0.85819 -0.84811 -0.83101 -0.80718 -0.79766 Alpha occ. eigenvalues -- -0.78583 -0.76850 -0.76234 -0.70166 -0.68908 Alpha occ. eigenvalues -- -0.67445 -0.66057 -0.65557 -0.64700 -0.63153 Alpha occ. eigenvalues -- -0.62067 -0.61645 -0.58813 -0.58670 -0.56987 Alpha occ. eigenvalues -- -0.56202 -0.55975 -0.54780 -0.54183 -0.52405 Alpha occ. eigenvalues -- -0.51382 -0.50781 -0.50207 -0.49524 -0.48938 Alpha occ. eigenvalues -- -0.48455 -0.48314 -0.47325 -0.46678 -0.46523 Alpha occ. eigenvalues -- -0.45975 -0.45843 -0.45207 -0.44768 -0.44552 Alpha occ. eigenvalues -- -0.43239 -0.43061 -0.42700 -0.42353 -0.40608 Alpha occ. eigenvalues -- -0.40568 -0.39929 -0.39844 -0.38979 -0.38635 Alpha occ. eigenvalues -- -0.38106 -0.37919 -0.37219 -0.36735 -0.36295 Alpha occ. eigenvalues -- -0.35143 -0.34664 -0.32432 -0.32205 -0.30823 Alpha occ. eigenvalues -- -0.30737 -0.30017 -0.29436 -0.29158 -0.28452 Alpha occ. eigenvalues -- -0.27197 -0.26103 -0.25194 Alpha virt. eigenvalues -- -0.06321 -0.03362 -0.01783 -0.01351 0.00248 Alpha virt. eigenvalues -- 0.01003 0.02010 0.03725 0.04484 0.06782 Alpha virt. eigenvalues -- 0.08164 0.09038 0.10155 0.10934 0.11059 Alpha virt. eigenvalues -- 0.12211 0.12820 0.13416 0.13892 0.14627 Alpha virt. eigenvalues -- 0.15248 0.15567 0.16290 0.16315 0.17044 Alpha virt. eigenvalues -- 0.17397 0.17984 0.18135 0.18529 0.18697 Alpha virt. eigenvalues -- 0.18930 0.19599 0.20045 0.20975 0.21798 Alpha virt. eigenvalues -- 0.22801 0.23329 0.23914 0.24176 0.25201 Alpha virt. eigenvalues -- 0.26033 0.26511 0.27582 0.27819 0.28558 Alpha virt. eigenvalues -- 0.29267 0.29870 0.31092 0.31814 0.32465 Alpha virt. eigenvalues -- 0.33149 0.33782 0.34548 0.35120 0.36476 Alpha virt. eigenvalues -- 0.37454 0.38791 0.39263 0.40758 0.41226 Alpha virt. eigenvalues -- 0.44017 0.44514 0.44801 0.46265 0.48139 Alpha virt. eigenvalues -- 0.49331 0.49902 0.50299 0.51102 0.51762 Alpha virt. eigenvalues -- 0.52171 0.52840 0.53179 0.53765 0.54147 Alpha virt. eigenvalues -- 0.54698 0.54909 0.55911 0.56142 0.56434 Alpha virt. eigenvalues -- 0.56941 0.57668 0.58024 0.58355 0.58693 Alpha virt. eigenvalues -- 0.59081 0.59249 0.59844 0.60131 0.60670 Alpha virt. eigenvalues -- 0.60858 0.61138 0.62472 0.62562 0.62890 Alpha virt. eigenvalues -- 0.63705 0.63802 0.65462 0.65881 0.66516 Alpha virt. eigenvalues -- 0.67099 0.67475 0.67993 0.68548 0.69495 Alpha virt. eigenvalues -- 0.69909 0.70681 0.70979 0.71882 0.73180 Alpha virt. eigenvalues -- 0.73549 0.73866 0.74989 0.75633 0.76960 Alpha virt. eigenvalues -- 0.77064 0.77991 0.78701 0.78849 0.79317 Alpha virt. eigenvalues -- 0.79849 0.80158 0.80260 0.80961 0.81528 Alpha virt. eigenvalues -- 0.82131 0.82411 0.82639 0.83147 0.83925 Alpha virt. eigenvalues -- 0.84749 0.84934 0.85205 0.85646 0.86577 Alpha virt. eigenvalues -- 0.86781 0.87694 0.87921 0.88351 0.89057 Alpha virt. eigenvalues -- 0.89241 0.89423 0.90299 0.90578 0.92075 Alpha virt. eigenvalues -- 0.92880 0.93593 0.93924 0.94259 0.95782 Alpha virt. eigenvalues -- 0.96046 0.96376 0.96560 0.98449 0.99095 Alpha virt. eigenvalues -- 1.00335 1.00720 1.01954 1.02306 1.03195 Alpha virt. eigenvalues -- 1.04443 1.04905 1.06055 1.07749 1.10076 Alpha virt. eigenvalues -- 1.11042 1.11552 1.12658 1.13372 1.13976 Alpha virt. eigenvalues -- 1.14567 1.14787 1.16839 1.18019 1.18531 Alpha virt. eigenvalues -- 1.19762 1.20033 1.20615 1.21274 1.21902 Alpha virt. eigenvalues -- 1.23516 1.23821 1.25436 1.26266 1.27248 Alpha virt. eigenvalues -- 1.27960 1.29745 1.31004 1.31195 1.32509 Alpha virt. eigenvalues -- 1.33019 1.33977 1.35076 1.35440 1.36349 Alpha virt. eigenvalues -- 1.36872 1.37222 1.37415 1.37733 1.38205 Alpha virt. eigenvalues -- 1.38669 1.39217 1.40394 1.40982 1.41549 Alpha virt. eigenvalues -- 1.43821 1.43947 1.44642 1.46768 1.47007 Alpha virt. eigenvalues -- 1.47836 1.48755 1.49274 1.50001 1.51008 Alpha virt. eigenvalues -- 1.52523 1.52589 1.52869 1.54698 1.55681 Alpha virt. eigenvalues -- 1.57626 1.58575 1.59221 1.60778 1.63328 Alpha virt. eigenvalues -- 1.63998 1.65921 1.66961 1.68000 1.69660 Alpha virt. eigenvalues -- 1.70272 1.74157 1.74938 1.75237 1.75922 Alpha virt. eigenvalues -- 1.76666 1.77107 1.77409 1.79269 1.79601 Alpha virt. eigenvalues -- 1.80200 1.81036 1.81859 1.82344 1.83251 Alpha virt. eigenvalues -- 1.83594 1.84902 1.85543 1.85989 1.86768 Alpha virt. eigenvalues -- 1.87515 1.88004 1.88830 1.90423 1.91103 Alpha virt. eigenvalues -- 1.91957 1.92589 1.92943 1.93251 1.93650 Alpha virt. eigenvalues -- 1.93937 1.94553 1.95058 1.95710 1.96544 Alpha virt. eigenvalues -- 1.96830 1.97286 1.97780 1.98302 1.99164 Alpha virt. eigenvalues -- 2.00306 2.01511 2.01901 2.03092 2.04218 Alpha virt. eigenvalues -- 2.05499 2.06338 2.06515 2.07200 2.08347 Alpha virt. eigenvalues -- 2.08877 2.09996 2.10503 2.10954 2.11610 Alpha virt. eigenvalues -- 2.13035 2.13176 2.14672 2.16243 2.16637 Alpha virt. eigenvalues -- 2.17873 2.18473 2.20537 2.22354 2.22889 Alpha virt. eigenvalues -- 2.24066 2.24501 2.25053 2.25737 2.26872 Alpha virt. eigenvalues -- 2.27200 2.27901 2.28443 2.29173 2.29516 Alpha virt. eigenvalues -- 2.30204 2.31793 2.32472 2.32889 2.33777 Alpha virt. eigenvalues -- 2.34546 2.35074 2.36135 2.36794 2.37690 Alpha virt. eigenvalues -- 2.39230 2.39695 2.39918 2.40592 2.40947 Alpha virt. eigenvalues -- 2.41567 2.43491 2.43713 2.44046 2.45697 Alpha virt. eigenvalues -- 2.46942 2.48168 2.48311 2.49191 2.50126 Alpha virt. eigenvalues -- 2.50711 2.52072 2.52673 2.52972 2.54048 Alpha virt. eigenvalues -- 2.54687 2.55928 2.57185 2.57899 2.58378 Alpha virt. eigenvalues -- 2.58906 2.59314 2.62077 2.62408 2.63013 Alpha virt. eigenvalues -- 2.63514 2.63994 2.64410 2.65231 2.65609 Alpha virt. eigenvalues -- 2.66309 2.68372 2.68807 2.69387 2.70600 Alpha virt. eigenvalues -- 2.71653 2.72667 2.73863 2.75157 2.75906 Alpha virt. eigenvalues -- 2.76729 2.77272 2.79872 2.81709 2.82066 Alpha virt. eigenvalues -- 2.82643 2.83371 2.84364 2.85793 2.87958 Alpha virt. eigenvalues -- 2.89466 2.90489 2.91497 2.93241 2.95812 Alpha virt. eigenvalues -- 2.96844 2.97391 3.01528 3.02685 3.05020 Alpha virt. eigenvalues -- 3.05382 3.05801 3.07601 3.09122 3.12279 Alpha virt. eigenvalues -- 3.15438 3.16788 3.18493 3.19128 3.21273 Alpha virt. eigenvalues -- 3.22966 3.24899 3.26343 3.29174 3.32703 Alpha virt. eigenvalues -- 3.35459 3.36011 3.37903 3.38938 3.44816 Alpha virt. eigenvalues -- 3.46014 3.47464 3.48043 3.49761 3.50851 Alpha virt. eigenvalues -- 3.51749 3.57183 3.58925 3.78417 3.79347 Alpha virt. eigenvalues -- 3.82761 3.93695 4.04492 4.05254 4.07108 Alpha virt. eigenvalues -- 4.09215 4.10484 4.12158 4.12937 4.13626 Alpha virt. eigenvalues -- 4.17889 4.19259 4.24912 4.25733 4.29933 Alpha virt. eigenvalues -- 4.32660 4.36643 4.40188 4.40757 4.42337 Alpha virt. eigenvalues -- 4.44965 4.47080 4.51748 4.61809 4.62986 Alpha virt. eigenvalues -- 4.68265 4.76573 4.83894 4.89486 5.32391 Alpha virt. eigenvalues -- 5.81958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.303349 -0.000074 0.000000 -0.000383 -0.000027 -0.000000 2 F -0.000074 9.126468 0.000000 0.000021 -0.001251 -0.000005 3 F 0.000000 0.000000 9.091948 0.000000 -0.000000 0.000000 4 O -0.000383 0.000021 0.000000 8.218288 -0.002817 0.003994 5 N -0.000027 -0.001251 -0.000000 -0.002817 6.736621 0.283653 6 N -0.000000 -0.000005 0.000000 0.003994 0.283653 6.783364 7 N -0.000000 0.000024 0.000000 0.000000 -0.078063 -0.065356 8 N -0.084426 -0.000000 0.000000 -0.013970 0.000079 -0.000016 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000185 -0.112632 0.469366 11 C -0.000000 -0.000870 -0.000000 0.000000 0.371731 -0.105597 12 C 0.001383 -0.002376 0.000000 -0.054041 0.261874 -0.053480 13 C 0.000870 0.000531 -0.000033 0.225645 -0.051449 -0.001500 14 C -0.058420 -0.007574 0.000000 -0.048822 0.003642 0.000086 15 C 0.001124 0.000034 -0.000000 -0.006641 -0.000096 0.000000 16 C 0.314023 0.000175 -0.000000 -0.010025 0.000203 -0.000016 17 C 0.314571 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079955 0.000000 0.000000 0.000424 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003673 -0.000000 -0.000000 0.000075 -0.000000 -0.000000 21 C 0.000257 -0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000071 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000216 -0.060755 0.003647 -0.052750 -0.004962 -0.000531 27 C 0.000003 0.003009 -0.038955 -0.009483 0.000694 0.000233 28 C -0.000000 -0.000064 0.287790 0.000825 -0.000025 -0.000009 29 C 0.000000 0.002972 -0.043931 -0.000008 0.000026 0.000001 30 C -0.000001 -0.044674 0.003369 -0.000061 0.000006 0.000004 31 C -0.000035 0.266530 0.000136 0.003243 -0.001520 0.000056 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005761 -0.050386 33 H -0.000000 0.006121 -0.000000 -0.000002 -0.048244 0.003383 34 H 0.000928 0.000002 -0.000000 0.286044 -0.000321 0.001106 35 H -0.002076 0.014021 -0.000000 0.003653 0.000051 -0.000003 36 H -0.029753 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000045 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000052 -0.000000 0.000000 0.000072 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000984 0.015359 -0.000071 0.000063 42 H -0.000000 -0.000020 -0.001080 0.000000 0.000000 0.000000 43 H 0.000000 -0.000271 -0.000019 0.000000 0.000000 0.000000 44 H 0.000835 0.009944 -0.000000 0.003633 -0.033974 0.003594 45 H -0.000710 0.000189 -0.000000 -0.004027 -0.031202 0.003178 46 H 0.000116 -0.000004 0.000000 0.013009 -0.000002 -0.000000 47 H 0.002500 -0.000001 -0.000000 0.000257 0.000001 0.000000 48 H -0.000251 0.000005 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084426 -0.000000 -0.000000 -0.000000 0.001383 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000870 -0.002376 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000000 -0.013970 -0.000000 0.000185 0.000000 -0.054041 5 N -0.078063 0.000079 0.000000 -0.112632 0.371731 0.261874 6 N -0.065356 -0.000016 -0.000000 0.469366 -0.105597 -0.053480 7 N 6.735229 0.000000 0.000000 0.457153 0.511834 0.006163 8 N 0.000000 6.950481 -0.000000 -0.000000 -0.000001 -0.008044 9 N 0.000000 -0.000000 6.693691 -0.000000 -0.000000 0.000000 10 C 0.457153 -0.000000 -0.000000 4.683184 -0.123190 0.008640 11 C 0.511834 -0.000001 -0.000000 -0.123190 4.699136 -0.035969 12 C 0.006163 -0.008044 0.000000 0.008640 -0.035969 5.008340 13 C -0.000016 -0.000789 -0.000000 0.000405 -0.004942 0.329454 14 C -0.000000 -0.063682 0.000000 0.000009 0.000073 -0.066339 15 C 0.000000 -0.005818 -0.000000 -0.000000 -0.000000 0.005451 16 C -0.000000 0.413297 0.000000 0.000000 -0.000010 -0.008693 17 C 0.000000 -0.104840 -0.000000 0.000000 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-0.000056 -0.000029 35 H 0.000006 0.001662 0.000068 0.005077 -0.003289 -0.003460 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000105 0.000004 0.000000 42 H -0.005620 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550588 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.555498 -0.021050 -0.000017 -0.000007 -0.000009 45 H -0.000000 -0.021050 0.544944 -0.000009 0.000001 -0.000002 46 H 0.000000 -0.000017 -0.000009 0.556994 -0.026907 -0.025633 47 H -0.000000 -0.000007 0.000001 -0.026907 0.573774 -0.026447 48 H -0.000001 -0.000009 -0.000002 -0.025633 -0.026447 0.562135 Mulliken charges: 1 1 S 0.312598 2 F -0.312089 3 F -0.301887 4 O -0.571456 5 N -0.297685 6 N -0.275180 7 N -0.494671 8 N -0.511001 9 N -0.491297 10 C 0.207675 11 C 0.287849 12 C -0.054400 13 C 0.223013 14 C -0.141033 15 C -0.318238 16 C 0.061205 17 C -0.362404 18 C 0.260067 19 C 0.251923 20 C 0.069144 21 C -0.127648 22 C -0.089506 23 C 0.052974 24 C -0.084521 25 C -0.118308 26 C -0.015631 27 C -0.149199 28 C 0.350303 29 C -0.151551 30 C -0.147670 31 C 0.309927 32 H 0.133800 33 H 0.150053 34 H 0.338594 35 H 0.139175 36 H 0.172899 37 H 0.124133 38 H 0.142635 39 H 0.144019 40 H 0.140035 41 H 0.158169 42 H 0.140282 43 H 0.141141 44 H 0.148691 45 H 0.157067 46 H 0.137960 47 H 0.126802 48 H 0.133241 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312598 2 F -0.312089 3 F -0.301887 4 O -0.232863 5 N -0.297685 6 N -0.275180 7 N -0.494671 8 N -0.511001 9 N -0.491297 10 C 0.341475 11 C 0.437902 12 C 0.251358 13 C 0.223013 14 C -0.001858 15 C 0.079765 16 C 0.061205 17 C -0.189505 18 C 0.260067 19 C 0.251923 20 C 0.069144 21 C -0.003514 22 C 0.053129 23 C 0.052974 24 C 0.059498 25 C 0.021728 26 C -0.015631 27 C 0.008970 28 C 0.350303 29 C -0.011270 30 C -0.006529 31 C 0.309927 Electronic spatial extent (au): = 100055.5785 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1870 Y= 0.3458 Z= -2.0375 Tot= 9.4166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.9614 YY= -200.9923 ZZ= -218.1564 XY= -74.6142 XZ= -70.9183 YZ= 2.6313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0753 YY= 3.0444 ZZ= -14.1197 XY= -74.6142 XZ= -70.9183 YZ= 2.6313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -247.9818 YYY= -5186.3301 ZZZ= -3718.3170 XYY= -789.3854 XXY= -1600.9627 XXZ= -1154.1856 XZZ= -818.2890 YZZ= -1441.1477 YYZ= -1103.3585 XYZ= -433.1208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3564.3799 YYYY= -95587.6910 ZZZZ= -56548.2975 XXXY= -1743.9074 XXXZ= -2273.7800 YYYX= -9469.8046 YYYZ= -25933.1653 ZZZX= -10319.9001 ZZZY= -22427.0914 XXYY= -15265.0200 XXZZ= -10211.6684 YYZZ= -20621.6941 XXYZ= -8017.2596 YYXZ= -3878.1934 ZZXY= -4334.1379 N-N= 3.133271625043D+03 E-N=-1.047010789516D+04 KE= 1.783989427482D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000408674 -0.000302523 0.000296233 2 9 0.000651989 -0.000292373 -0.000379090 3 9 0.001323419 -0.000520794 -0.000844610 4 8 0.001693348 0.000236871 0.000315401 5 7 0.000017495 0.001311550 -0.000984621 6 7 -0.000029132 0.000883499 -0.000699499 7 7 0.001569832 0.000169470 0.000232939 8 7 0.000907319 -0.000002466 -0.000453026 9 7 0.000463492 -0.000277238 0.000414636 10 6 0.001766542 0.000289472 0.000329721 11 6 -0.002367543 -0.002072707 0.000653926 12 6 -0.001461220 -0.000744978 0.000228727 13 6 -0.001167646 0.000244401 -0.000486623 14 6 -0.000024281 0.000273421 0.000037299 15 6 0.000143518 0.000114809 -0.000099569 16 6 -0.000775708 0.000243907 0.000332929 17 6 -0.000083648 -0.000037958 -0.000034582 18 6 -0.000180875 0.000216004 -0.000127394 19 6 -0.000698414 0.000445729 -0.000706421 20 6 -0.000107106 0.000001380 -0.000101731 21 6 -0.000484454 0.000299093 0.000424800 22 6 -0.000058248 -0.000065093 0.000839005 23 6 -0.000242514 0.000159320 -0.000186950 24 6 0.000864765 -0.000381513 -0.000356212 25 6 0.000199488 -0.000061312 -0.000225306 26 6 -0.000049888 0.000045450 0.000307212 27 6 0.000340862 0.000085204 -0.000173990 28 6 -0.001590922 0.000527524 0.001109231 29 6 0.000315884 -0.000025584 -0.000286996 30 6 -0.000143210 0.000177240 -0.000015245 31 6 -0.000551787 0.000233867 0.000306229 32 1 0.000204133 0.000046098 0.000036653 33 1 -0.000006923 -0.000059777 0.000170260 34 1 -0.000726997 -0.000789382 0.000511545 35 1 0.000182226 -0.000243519 0.000075807 36 1 -0.000175545 0.000128672 0.000044639 37 1 0.000132667 -0.000199107 0.000054360 38 1 -0.000272697 0.000132930 -0.000083580 39 1 -0.000084980 0.000041890 -0.000235467 40 1 0.000205526 -0.000135803 0.000075564 41 1 -0.000055874 -0.000144960 -0.000270199 42 1 -0.000195335 0.000083030 -0.000024380 43 1 0.000095294 -0.000041535 -0.000125077 44 1 0.000335711 -0.000096968 0.000171904 45 1 -0.000242254 0.000149382 -0.000081059 46 1 -0.000035235 -0.000215311 0.000042442 47 1 0.000109292 0.000207217 0.000033036 48 1 -0.000119039 -0.000036529 -0.000062874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367543 RMS 0.000558405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435861 RMS 0.000357925 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 0.00382 0.00542 0.00780 Eigenvalues --- 0.01189 0.01215 0.01307 0.01524 0.01683 Eigenvalues --- 0.01717 0.01717 0.01745 0.01758 0.01845 Eigenvalues --- 0.02048 0.02124 0.02125 0.02186 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02231 0.02256 Eigenvalues --- 0.02263 0.02263 0.02279 0.02286 0.02294 Eigenvalues --- 0.02297 0.02305 0.02318 0.02320 0.02392 Eigenvalues --- 0.02489 0.02549 0.02585 0.04111 0.04221 Eigenvalues --- 0.04694 0.05039 0.05429 0.05623 0.05725 Eigenvalues --- 0.05825 0.05988 0.07246 0.09613 0.12912 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16187 Eigenvalues --- 0.16566 0.17418 0.17761 0.22000 0.22044 Eigenvalues --- 0.22382 0.22967 0.23132 0.23502 0.23683 Eigenvalues --- 0.23964 0.24000 0.24605 0.24924 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26682 0.27896 0.29517 Eigenvalues --- 0.30662 0.31322 0.32489 0.33537 0.34755 Eigenvalues --- 0.34952 0.34982 0.35052 0.35068 0.35118 Eigenvalues --- 0.35837 0.35947 0.35952 0.35996 0.36003 Eigenvalues --- 0.36039 0.36219 0.36220 0.36288 0.36368 Eigenvalues --- 0.36482 0.39865 0.41258 0.42176 0.42899 Eigenvalues --- 0.43432 0.43834 0.45514 0.46042 0.46092 Eigenvalues --- 0.47220 0.47309 0.47455 0.47802 0.47935 Eigenvalues --- 0.48452 0.48781 0.48910 0.49537 0.52339 Eigenvalues --- 0.53316 0.53558 0.54620 0.57326 0.59082 Eigenvalues --- 0.62584 0.64326 1.28692 RFO step: Lambda=-1.85914213D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03267364 RMS(Int)= 0.00015229 Iteration 2 RMS(Cart)= 0.00034074 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00021 0.00000 -0.00068 -0.00068 3.27720 R2 3.23835 -0.00039 0.00000 -0.00118 -0.00118 3.23717 R3 2.56660 -0.00080 0.00000 -0.00150 -0.00150 2.56510 R4 2.53121 0.00165 0.00000 0.00287 0.00287 2.53409 R5 2.64683 0.00123 0.00000 0.00269 0.00269 2.64952 R6 1.83137 0.00088 0.00000 0.00164 0.00164 1.83301 R7 2.54717 0.00094 0.00000 0.00153 0.00153 2.54870 R8 2.54392 -0.00164 0.00000 -0.00305 -0.00305 2.54086 R9 2.71738 0.00126 0.00000 0.00316 0.00316 2.72054 R10 2.49112 0.00019 0.00000 0.00034 0.00034 2.49146 R11 2.56333 -0.00003 0.00000 0.00011 0.00011 2.56344 R12 2.48332 0.00244 0.00000 0.00390 0.00390 2.48722 R13 2.45687 0.00019 0.00000 0.00030 0.00030 2.45717 R14 2.60013 0.00016 0.00000 0.00036 0.00036 2.60050 R15 2.18950 0.00068 0.00000 0.00053 0.00053 2.19003 R16 2.03510 0.00021 0.00000 0.00058 0.00058 2.03568 R17 2.03633 -0.00008 0.00000 -0.00023 -0.00023 2.03610 R18 2.92365 -0.00006 0.00000 -0.00022 -0.00022 2.92344 R19 2.05484 -0.00035 0.00000 -0.00099 -0.00099 2.05385 R20 2.05564 -0.00016 0.00000 -0.00046 -0.00046 2.05518 R21 2.95115 -0.00041 0.00000 -0.00153 -0.00153 2.94962 R22 2.86662 0.00042 0.00000 0.00138 0.00138 2.86800 R23 2.88938 -0.00001 0.00000 -0.00002 -0.00002 2.88936 R24 2.83258 -0.00009 0.00000 -0.00026 -0.00026 2.83231 R25 2.06074 -0.00030 0.00000 -0.00087 -0.00087 2.05987 R26 2.05591 0.00010 0.00000 0.00029 0.00029 2.05620 R27 2.05753 -0.00020 0.00000 -0.00057 -0.00057 2.05696 R28 2.05704 0.00004 0.00000 0.00012 0.00012 2.05716 R29 2.58322 0.00011 0.00000 0.00022 0.00022 2.58344 R30 2.03334 0.00011 0.00000 0.00030 0.00030 2.03364 R31 2.77040 -0.00008 0.00000 -0.00023 -0.00023 2.77017 R32 2.69879 -0.00041 0.00000 -0.00099 -0.00099 2.69780 R33 2.64111 0.00052 0.00000 0.00112 0.00112 2.64222 R34 2.64014 0.00061 0.00000 0.00131 0.00131 2.64145 R35 2.61006 -0.00008 0.00000 -0.00016 -0.00015 2.60990 R36 2.04337 -0.00017 0.00000 -0.00049 -0.00049 2.04289 R37 2.64153 0.00051 0.00000 0.00112 0.00112 2.64265 R38 2.04157 -0.00004 0.00000 -0.00010 -0.00010 2.04147 R39 2.63946 0.00043 0.00000 0.00092 0.00092 2.64038 R40 2.61238 -0.00016 0.00000 -0.00032 -0.00032 2.61206 R41 2.04165 -0.00000 0.00000 -0.00001 -0.00001 2.04164 R42 2.04076 -0.00004 0.00000 -0.00011 -0.00011 2.04065 R43 2.62798 0.00039 0.00000 0.00083 0.00083 2.62881 R44 2.62573 0.00017 0.00000 0.00039 0.00039 2.62613 R45 2.61305 -0.00002 0.00000 -0.00005 -0.00005 2.61299 R46 2.03738 -0.00004 0.00000 -0.00012 -0.00012 2.03726 R47 2.61276 0.00000 0.00000 -0.00002 -0.00002 2.61274 R48 2.62203 0.00000 0.00000 -0.00001 -0.00001 2.62202 R49 2.04021 0.00003 0.00000 0.00008 0.00008 2.04029 R50 2.60774 0.00025 0.00000 0.00052 0.00052 2.60826 R51 2.04088 -0.00005 0.00000 -0.00014 -0.00014 2.04074 A1 1.56068 0.00009 0.00000 0.00019 0.00019 1.56087 A2 1.86474 -0.00057 0.00000 -0.00358 -0.00358 1.86116 A3 1.91596 -0.00035 0.00000 -0.00185 -0.00186 1.91411 A4 2.11967 0.00079 0.00000 0.00337 0.00337 2.12304 A5 2.24492 -0.00044 0.00000 -0.00155 -0.00155 2.24337 A6 1.78092 0.00128 0.00000 0.00487 0.00487 1.78579 A7 1.78368 0.00054 0.00000 0.00309 0.00309 1.78677 A8 1.95956 -0.00048 0.00000 -0.00177 -0.00177 1.95779 A9 2.01601 -0.00133 0.00000 -0.00550 -0.00550 2.01051 A10 2.11951 0.00068 0.00000 0.00285 0.00285 2.12236 A11 2.14763 0.00065 0.00000 0.00266 0.00266 2.15029 A12 1.92816 -0.00014 0.00000 -0.00060 -0.00060 1.92756 A13 2.13674 -0.00004 0.00000 -0.00042 -0.00042 2.13632 A14 2.21824 0.00018 0.00000 0.00100 0.00100 2.21925 A15 1.97405 -0.00054 0.00000 -0.00232 -0.00232 1.97173 A16 1.88671 0.00001 0.00000 -0.00099 -0.00099 1.88572 A17 1.87851 0.00029 0.00000 0.00208 0.00208 1.88059 A18 1.92570 0.00034 0.00000 0.00191 0.00191 1.92761 A19 1.89643 0.00010 0.00000 0.00075 0.00075 1.89718 A20 1.90079 -0.00019 0.00000 -0.00144 -0.00144 1.89936 A21 1.92038 -0.00016 0.00000 -0.00302 -0.00303 1.91735 A22 1.92719 -0.00020 0.00000 -0.00231 -0.00232 1.92486 A23 1.86251 0.00029 0.00000 0.00390 0.00391 1.86642 A24 1.90328 -0.00003 0.00000 -0.00164 -0.00164 1.90163 A25 1.93791 -0.00010 0.00000 0.00027 0.00027 1.93818 A26 1.91250 0.00020 0.00000 0.00289 0.00289 1.91539 A27 1.93822 0.00024 0.00000 0.00037 0.00036 1.93858 A28 1.91928 -0.00063 0.00000 -0.00494 -0.00494 1.91433 A29 1.87950 0.00020 0.00000 0.00267 0.00268 1.88217 A30 1.91685 0.00022 0.00000 0.00007 0.00007 1.91692 A31 1.91403 -0.00022 0.00000 -0.00019 -0.00019 1.91384 A32 1.89514 0.00018 0.00000 0.00211 0.00212 1.89725 A33 1.91373 0.00022 0.00000 0.00180 0.00180 1.91553 A34 1.93112 -0.00027 0.00000 -0.00236 -0.00236 1.92876 A35 1.92708 0.00010 0.00000 0.00087 0.00087 1.92795 A36 1.90100 -0.00003 0.00000 -0.00067 -0.00067 1.90033 A37 1.89441 -0.00002 0.00000 0.00120 0.00120 1.89561 A38 1.89587 -0.00000 0.00000 -0.00082 -0.00082 1.89505 A39 1.98504 0.00024 0.00000 0.00097 0.00096 1.98600 A40 2.14216 0.00063 0.00000 0.00250 0.00250 2.14466 A41 2.15597 -0.00086 0.00000 -0.00345 -0.00345 2.15252 A42 1.92917 -0.00011 0.00000 -0.00052 -0.00052 1.92865 A43 2.11098 -0.00012 0.00000 -0.00082 -0.00082 2.11016 A44 2.24270 0.00023 0.00000 0.00140 0.00140 2.24410 A45 1.99028 0.00026 0.00000 0.00113 0.00113 1.99141 A46 2.08533 -0.00006 0.00000 -0.00029 -0.00029 2.08503 A47 2.20752 -0.00020 0.00000 -0.00084 -0.00084 2.20668 A48 2.11673 -0.00026 0.00000 -0.00107 -0.00107 2.11566 A49 2.09139 -0.00005 0.00000 -0.00021 -0.00021 2.09118 A50 2.07506 0.00031 0.00000 0.00129 0.00129 2.07635 A51 2.10858 -0.00017 0.00000 -0.00066 -0.00066 2.10792 A52 2.09496 0.00023 0.00000 0.00125 0.00125 2.09621 A53 2.07946 -0.00006 0.00000 -0.00056 -0.00056 2.07890 A54 2.09217 -0.00033 0.00000 -0.00139 -0.00139 2.09079 A55 2.10305 -0.00015 0.00000 -0.00129 -0.00129 2.10177 A56 2.08792 0.00048 0.00000 0.00267 0.00267 2.09059 A57 2.09470 -0.00024 0.00000 -0.00101 -0.00101 2.09368 A58 2.09839 -0.00042 0.00000 -0.00172 -0.00172 2.09666 A59 2.09010 0.00066 0.00000 0.00274 0.00274 2.09283 A60 2.09331 -0.00045 0.00000 -0.00195 -0.00195 2.09136 A61 2.08816 0.00048 0.00000 0.00258 0.00258 2.09074 A62 2.10172 -0.00003 0.00000 -0.00063 -0.00063 2.10109 A63 2.10710 -0.00002 0.00000 -0.00002 -0.00002 2.10708 A64 2.07833 0.00027 0.00000 0.00163 0.00163 2.07996 A65 2.09773 -0.00025 0.00000 -0.00161 -0.00161 2.09612 A66 2.10060 0.00046 0.00000 0.00178 0.00178 2.10238 A67 2.13658 -0.00012 0.00000 -0.00052 -0.00052 2.13606 A68 2.04600 -0.00034 0.00000 -0.00126 -0.00126 2.04474 A69 2.09019 0.00002 0.00000 0.00013 0.00012 2.09032 A70 2.08740 0.00020 0.00000 0.00129 0.00129 2.08869 A71 2.10555 -0.00023 0.00000 -0.00138 -0.00138 2.10417 A72 2.07184 -0.00027 0.00000 -0.00106 -0.00106 2.07078 A73 2.07432 0.00000 0.00000 0.00004 0.00004 2.07436 A74 2.13702 0.00027 0.00000 0.00103 0.00103 2.13804 A75 2.06503 -0.00018 0.00000 -0.00087 -0.00087 2.06415 A76 2.09480 0.00030 0.00000 0.00175 0.00175 2.09655 A77 2.12333 -0.00012 0.00000 -0.00087 -0.00087 2.12246 A78 2.07739 0.00001 0.00000 0.00005 0.00005 2.07745 A79 2.12432 -0.00016 0.00000 -0.00100 -0.00100 2.12332 A80 2.08146 0.00015 0.00000 0.00095 0.00095 2.08241 A81 2.07659 -0.00023 0.00000 -0.00095 -0.00095 2.07563 A82 2.05562 0.00001 0.00000 -0.00001 -0.00001 2.05560 A83 2.15071 0.00021 0.00000 0.00094 0.00093 2.15165 A84 3.13958 0.00004 0.00000 0.00229 0.00229 3.14187 A85 3.14421 -0.00006 0.00000 -0.00322 -0.00322 3.14099 D1 -0.00065 -0.00001 0.00000 -0.00096 -0.00096 -0.00160 D2 3.13545 0.00003 0.00000 0.00225 0.00225 3.13770 D3 0.00628 0.00001 0.00000 0.00068 0.00068 0.00697 D4 -3.10944 -0.00005 0.00000 -0.00170 -0.00170 -3.11114 D5 1.14841 0.00035 0.00000 0.02308 0.02309 1.17150 D6 -0.95341 0.00062 0.00000 0.02856 0.02855 -0.92486 D7 -3.03071 0.00032 0.00000 0.02405 0.02405 -3.00666 D8 0.00644 0.00001 0.00000 0.00040 0.00040 0.00684 D9 3.07641 -0.00002 0.00000 -0.00020 -0.00020 3.07621 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0.00000 -0.00041 -0.00041 0.00992 D29 3.14081 -0.00000 0.00000 -0.00014 -0.00014 3.14067 D30 1.20655 0.00031 0.00000 0.02436 0.02436 1.23092 D31 -2.96044 -0.00006 0.00000 0.01858 0.01858 -2.94186 D32 -0.85144 0.00011 0.00000 0.02127 0.02127 -0.83017 D33 -2.96093 0.00019 0.00000 0.02286 0.02286 -2.93808 D34 -0.84474 -0.00018 0.00000 0.01707 0.01707 -0.82767 D35 1.26426 -0.00001 0.00000 0.01977 0.01977 1.28402 D36 -0.87818 0.00022 0.00000 0.02270 0.02270 -0.85548 D37 1.23800 -0.00015 0.00000 0.01692 0.01692 1.25492 D38 -2.93618 0.00002 0.00000 0.01961 0.01961 -2.91657 D39 -0.96035 -0.00030 0.00000 -0.02507 -0.02507 -0.98543 D40 1.16495 -0.00028 0.00000 -0.02809 -0.02808 1.13686 D41 -3.05618 -0.00029 0.00000 -0.02674 -0.02674 -3.08291 D42 -3.07239 0.00005 0.00000 -0.01883 -0.01883 -3.09123 D43 -0.94709 0.00006 0.00000 -0.02184 -0.02184 -0.96894 D44 1.11497 0.00005 0.00000 -0.02050 -0.02050 1.09447 D45 1.08631 0.00006 0.00000 -0.01994 -0.01994 1.06637 D46 -3.07157 0.00008 0.00000 -0.02295 -0.02295 -3.09452 D47 -1.00951 0.00006 0.00000 -0.02160 -0.02161 -1.03112 D48 0.06410 0.00014 0.00000 0.01799 0.01799 0.08209 D49 -3.07967 0.00012 0.00000 0.01663 0.01663 -3.06304 D50 2.15691 0.00007 0.00000 0.01688 0.01688 2.17379 D51 -0.98687 0.00005 0.00000 0.01552 0.01552 -0.97134 D52 -2.02273 0.00010 0.00000 0.01691 0.01691 -2.00582 D53 1.11669 0.00008 0.00000 0.01555 0.01554 1.13223 D54 1.01117 -0.00015 0.00000 0.00210 0.00210 1.01327 D55 3.10837 -0.00022 0.00000 0.00094 0.00094 3.10930 D56 -1.07535 -0.00033 0.00000 -0.00106 -0.00106 -1.07640 D57 -1.11555 0.00033 0.00000 0.00804 0.00804 -1.10751 D58 0.98165 0.00026 0.00000 0.00687 0.00687 0.98852 D59 3.08112 0.00015 0.00000 0.00488 0.00488 3.08600 D60 3.08635 0.00011 0.00000 0.00552 0.00552 3.09187 D61 -1.09964 0.00004 0.00000 0.00435 0.00435 -1.09529 D62 0.99983 -0.00007 0.00000 0.00236 0.00236 1.00219 D63 2.30278 0.00005 0.00000 0.01066 0.01066 2.31343 D64 -0.84485 0.00010 0.00000 0.01419 0.01419 -0.83066 D65 -1.84243 0.00008 0.00000 0.00791 0.00791 -1.83451 D66 1.29313 0.00013 0.00000 0.01144 0.01144 1.30457 D67 0.25040 0.00005 0.00000 0.00901 0.00901 0.25941 D68 -2.89723 0.00010 0.00000 0.01254 0.01254 -2.88469 D69 -0.01062 -0.00001 0.00000 -0.00032 -0.00032 -0.01094 D70 -3.14018 -0.00001 0.00000 -0.00062 -0.00062 -3.14080 D71 3.10262 0.00004 0.00000 0.00225 0.00225 3.10487 D72 -0.02694 0.00004 0.00000 0.00195 0.00195 -0.02499 D73 2.88011 0.00006 0.00000 0.00460 0.00460 2.88471 D74 -0.26209 0.00006 0.00000 0.00486 0.00486 -0.25723 D75 -0.27411 0.00006 0.00000 0.00493 0.00493 -0.26918 D76 2.86688 0.00006 0.00000 0.00518 0.00518 2.87206 D77 3.13005 0.00002 0.00000 0.00089 0.00089 3.13094 D78 -0.03216 0.00006 0.00000 0.00266 0.00267 -0.02950 D79 -0.01094 0.00001 0.00000 0.00064 0.00064 -0.01030 D80 3.11003 0.00005 0.00000 0.00241 0.00242 3.11245 D81 -3.13320 -0.00002 0.00000 -0.00114 -0.00114 -3.13434 D82 0.00074 -0.00002 0.00000 -0.00086 -0.00086 -0.00012 D83 0.00780 -0.00002 0.00000 -0.00089 -0.00089 0.00691 D84 -3.14145 -0.00001 0.00000 -0.00061 -0.00061 3.14112 D85 0.00616 0.00000 0.00000 0.00018 0.00018 0.00633 D86 3.13793 0.00002 0.00000 0.00066 0.00066 3.13860 D87 -3.11500 -0.00004 0.00000 -0.00161 -0.00161 -3.11660 D88 0.01678 -0.00003 0.00000 -0.00112 -0.00112 0.01566 D89 3.14086 -0.00001 0.00000 -0.00065 -0.00065 3.14021 D90 0.00188 -0.00002 0.00000 -0.00076 -0.00076 0.00112 D91 0.00900 -0.00002 0.00000 -0.00111 -0.00111 0.00789 D92 -3.12998 -0.00003 0.00000 -0.00122 -0.00122 -3.13120 D93 3.13923 0.00001 0.00000 0.00040 0.00040 3.13963 D94 0.00003 0.00002 0.00000 0.00090 0.00090 0.00093 D95 -0.00497 0.00001 0.00000 0.00051 0.00051 -0.00447 D96 3.13901 0.00002 0.00000 0.00100 0.00100 3.14001 D97 0.00007 0.00001 0.00000 0.00032 0.00032 0.00039 D98 -3.13378 -0.00000 0.00000 0.00003 0.00003 -3.13375 D99 3.13925 -0.00000 0.00000 -0.00017 -0.00017 3.13908 D100 0.00540 -0.00001 0.00000 -0.00047 -0.00047 0.00493 D101 3.13456 -0.00002 0.00000 -0.00103 -0.00103 3.13354 D102 -0.01707 0.00009 0.00000 0.00356 0.00356 -0.01350 D103 -0.00496 0.00000 0.00000 0.00026 0.00026 -0.00470 D104 3.12660 0.00011 0.00000 0.00485 0.00486 3.13145 D105 0.03258 0.00003 0.00000 0.00180 0.00180 0.03438 D106 -3.13462 0.00000 0.00000 0.00030 0.00030 -3.13432 D107 -3.11112 0.00001 0.00000 0.00048 0.00048 -3.11064 D108 0.00486 -0.00002 0.00000 -0.00101 -0.00101 0.00385 D109 -3.13947 -0.00001 0.00000 -0.00049 -0.00049 -3.13996 D110 -0.00047 0.00002 0.00000 0.00065 0.00065 0.00019 D111 0.01227 -0.00012 0.00000 -0.00515 -0.00514 0.00712 D112 -3.13192 -0.00009 0.00000 -0.00400 -0.00399 -3.13591 D113 -3.13798 0.00001 0.00000 0.00031 0.00031 -3.13767 D114 -0.00493 0.00004 0.00000 0.00171 0.00171 -0.00322 D115 0.00621 -0.00002 0.00000 -0.00084 -0.00084 0.00537 D116 3.13925 0.00001 0.00000 0.00056 0.00056 3.13981 D117 -0.00627 0.00000 0.00000 0.00011 0.00011 -0.00616 D118 3.12993 0.00002 0.00000 0.00080 0.00080 3.13073 D119 -3.13916 -0.00003 0.00000 -0.00133 -0.00133 -3.14049 D120 -0.00296 -0.00002 0.00000 -0.00064 -0.00064 -0.00360 D121 3.11709 -0.00002 0.00000 -0.00066 -0.00066 3.11643 D122 0.00082 0.00002 0.00000 0.00083 0.00083 0.00165 D123 -0.01925 -0.00003 0.00000 -0.00133 -0.00133 -0.02058 D124 -3.13552 0.00000 0.00000 0.00016 0.00016 -3.13536 Item Value Threshold Converged? Maximum Force 0.002436 0.000002 NO RMS Force 0.000358 0.000001 NO Maximum Displacement 0.139220 0.000006 NO RMS Displacement 0.032666 0.000004 NO Predicted change in Energy=-9.425538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.916537 8.057597 6.690355 2 9 0 -1.710060 11.040321 3.027987 3 9 0 2.319542 9.185552 -0.068811 4 8 0 1.161113 8.319460 4.488592 5 7 0 1.067519 11.276587 4.998357 6 7 0 2.330803 11.071608 5.423940 7 7 0 2.195425 12.982455 4.227548 8 7 0 -0.477634 7.326451 6.504242 9 7 0 3.591797 4.035010 12.025200 10 6 0 2.964866 12.120676 4.938484 11 6 0 1.009601 12.414140 4.283877 12 6 0 0.024227 10.313981 5.238182 13 6 0 0.048743 9.134974 4.236884 14 6 0 -1.269845 8.313584 4.388408 15 6 0 -1.265454 7.092195 3.468635 16 6 0 -1.431604 7.876743 5.812977 17 6 0 -2.175940 7.339836 8.058137 18 6 0 -0.875329 7.019038 7.785276 19 6 0 2.835088 4.542738 11.309182 20 6 0 0.077439 6.389809 8.704622 21 6 0 -0.169528 6.336806 10.079822 22 6 0 0.728559 5.730635 10.936230 23 6 0 1.903488 5.168709 10.426929 24 6 0 2.164596 5.223828 9.055421 25 6 0 1.257154 5.829369 8.206620 26 6 0 0.180521 9.634420 2.809810 27 6 0 1.214369 9.181312 1.996774 28 6 0 1.315310 9.638559 0.695738 29 6 0 0.420029 10.542456 0.154410 30 6 0 -0.611600 11.006849 0.957701 31 6 0 -0.709085 10.546779 2.255344 32 1 0 4.017543 12.272859 5.109207 33 1 0 0.093375 12.775552 3.847041 34 1 0 1.011577 7.904719 5.352597 35 1 0 -2.102197 8.966838 4.126436 36 1 0 -2.731652 7.175297 8.964902 37 1 0 -1.062992 6.788172 10.488058 38 1 0 0.533344 5.695362 11.998161 39 1 0 3.073616 4.790366 8.664227 40 1 0 1.451067 5.868044 7.145013 41 1 0 1.933306 8.480017 2.388638 42 1 0 0.536205 10.875152 -0.866138 43 1 0 -1.335538 11.720958 0.594141 44 1 0 -0.929729 10.832589 5.190696 45 1 0 0.160354 9.920937 6.243053 46 1 0 -0.406246 6.464249 3.695333 47 1 0 -2.174075 6.508617 3.605265 48 1 0 -1.204885 7.400805 2.426451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.874953 0.000000 3 F 8.624101 5.409992 0.000000 4 O 4.641504 4.216643 4.781422 0.000000 5 N 5.394206 3.413667 5.622826 3.002203 0.000000 6 N 6.182446 4.697887 5.807551 3.133268 1.348712 7 N 7.513442 4.523676 5.735031 4.783458 2.185475 8 N 2.552932 5.234123 7.381427 2.781079 4.500974 9 N 9.327389 12.575131 13.206507 9.003622 10.401392 10 C 7.359930 5.164503 5.839897 4.231450 2.077497 11 C 6.339177 3.295632 5.575447 4.102593 1.344568 12 C 3.980976 2.901772 5.891180 2.415058 1.439648 13 C 3.996642 2.860972 4.868068 1.402065 2.490834 14 C 2.841845 3.078901 5.788854 2.433029 3.822918 15 C 3.746672 3.997441 5.454160 2.904259 5.029110 16 C 1.734222 4.223971 7.097852 2.944855 4.297460 17 C 1.713036 6.262032 9.469071 4.983697 5.948134 18 C 2.538501 6.284846 8.751438 4.087337 5.446863 19 C 8.171229 11.465388 12.299602 7.974100 9.396571 20 C 3.975258 7.552920 9.477148 4.761598 6.212670 21 C 4.689954 8.615374 10.830770 6.079751 7.193957 22 C 6.060440 9.832595 11.643822 6.961404 8.132086 23 C 6.748355 10.113253 11.245829 6.763298 8.214281 24 C 6.280262 9.229003 9.948410 5.607659 7.368802 25 C 4.968275 7.923169 8.993074 4.475880 6.324642 26 C 5.209297 2.366105 3.614325 2.347124 2.876320 27 C 6.352702 3.615466 2.342662 2.637192 3.663501 28 C 7.506224 4.069051 1.340982 4.018650 4.610539 29 C 7.747630 3.611453 2.345030 4.927073 4.941863 30 C 6.846469 2.343889 3.600339 4.778259 4.383959 31 C 5.544204 1.357391 4.053050 3.666877 3.348591 32 H 8.267402 6.217400 6.263110 4.916678 3.115684 33 H 6.277190 2.633298 5.760018 4.626922 2.126354 34 H 4.152474 4.758478 5.722147 0.969988 3.390887 35 H 2.839639 2.379011 6.099156 3.346558 4.017747 36 H 2.446671 7.157445 10.543418 6.041530 6.854762 37 H 4.412439 8.611162 11.341800 6.579139 7.404172 38 H 6.756822 10.680143 12.687937 7.979575 8.968427 39 H 7.103021 9.680531 9.805724 5.792072 7.715834 40 H 4.906813 7.327692 7.987450 3.626305 5.831602 41 H 6.496475 4.498670 2.585732 2.243183 3.921865 42 H 8.772721 4.498577 2.582784 5.966172 5.902181 43 H 7.285850 2.554827 4.497488 5.741969 5.036791 44 H 3.727864 2.308544 6.397882 3.343708 2.055025 45 H 3.624828 3.884343 6.711371 2.577669 2.051830 46 H 4.220246 4.804759 5.385553 2.554933 5.198890 47 H 3.531057 4.591830 6.391980 3.896524 5.931457 48 H 4.641337 3.723321 4.672604 3.270214 5.176892 6 7 8 9 10 6 N 0.000000 7 N 2.258544 0.000000 8 N 4.804224 6.657249 0.000000 9 N 9.730388 11.950315 7.607551 0.000000 10 C 1.318426 1.356515 6.106308 10.769986 0.000000 11 C 2.201752 1.316181 5.746866 11.696395 2.082713 12 C 2.434912 3.585560 3.283307 9.910431 3.464293 13 C 3.219853 4.405842 2.947667 9.960961 4.232072 14 C 4.652278 5.816557 2.465518 10.013109 5.720954 15 C 5.708941 6.873776 3.144907 10.303110 6.733623 16 C 4.951183 6.460435 1.300280 8.864829 6.172896 17 C 6.416840 8.100703 2.301958 7.741205 7.682223 18 C 5.681418 7.592714 1.376123 6.843727 6.991283 19 C 8.804346 11.035739 6.466114 1.158913 9.900898 20 C 6.144898 8.245790 2.455011 5.377921 7.440690 21 C 7.095579 9.165521 3.722782 4.819785 8.349308 22 C 7.840823 9.987342 4.862515 3.501305 9.044703 23 C 7.749626 9.978586 5.070805 2.586529 8.920728 24 C 6.885623 9.138140 4.232129 3.502825 8.071934 25 C 6.031342 8.238932 2.854616 4.822016 7.292293 26 C 3.677349 4.156820 4.405533 11.309891 4.297127 27 C 4.070026 4.515253 5.159520 11.519806 4.511957 28 C 5.043883 4.942664 6.503784 12.842854 5.184866 29 C 5.630187 5.069130 7.174179 13.904051 5.643965 30 C 5.348759 4.740707 6.657881 13.739164 5.466109 31 C 4.422258 4.272971 5.336405 12.504032 4.813970 32 H 2.094554 2.144986 6.827862 10.764497 1.077235 33 H 3.224301 2.146207 6.089292 12.470699 3.140950 34 H 3.431418 5.333914 1.969372 8.133623 4.664882 35 H 5.075930 5.882598 3.314217 10.914897 6.023391 36 H 7.303978 8.968930 3.340404 7.694988 8.550973 37 H 7.450567 9.390442 4.062411 5.622257 8.686599 38 H 8.680740 10.781775 5.819423 3.480177 9.850685 39 H 7.106703 9.357653 4.869152 3.483564 8.223529 40 H 5.550955 7.725317 2.501485 5.635509 6.801159 41 H 4.010911 4.870549 4.907295 10.741137 4.562919 42 H 6.544025 5.756681 8.242794 14.910091 6.414309 43 H 6.098416 5.221180 7.414647 14.629476 6.125893 44 H 3.277590 3.913587 3.771313 10.647147 4.109823 45 H 2.589563 4.192454 2.684512 8.936004 3.795529 46 H 5.630921 7.038392 2.939125 9.553650 6.701118 47 H 6.665012 7.835199 3.456997 10.500444 7.725374 48 H 5.912768 6.779445 4.142801 11.246010 6.780436 11 12 13 14 15 11 C 0.000000 12 C 2.508452 0.000000 13 C 3.417366 1.547016 0.000000 14 C 4.692693 2.529492 1.560870 0.000000 15 C 5.844963 3.895443 2.547600 1.528984 0.000000 16 C 5.374533 2.896543 2.501728 1.498797 2.477712 17 C 7.081051 4.651711 4.772181 3.903345 4.685492 18 C 6.702231 4.260697 4.233460 3.656529 4.334852 19 C 10.707301 8.835452 8.880864 8.886330 9.208059 20 C 7.530238 5.236235 5.243801 4.913836 5.450896 21 C 8.480408 6.268727 6.482077 6.124585 6.743846 22 C 9.434089 7.346488 7.545390 7.317049 7.848242 23 C 9.541090 7.545100 7.582084 7.511592 7.884151 24 C 8.706448 6.712834 6.556844 6.566809 6.816760 25 C 7.668664 5.517560 5.305288 5.209202 5.514234 26 C 3.253781 2.526504 1.517680 2.517965 2.997967 27 C 3.965343 3.634020 2.525653 3.555867 3.560942 28 C 4.546652 4.770418 3.794404 4.698340 4.564348 29 C 4.572011 5.104273 4.334218 5.074474 5.072400 30 C 3.958813 4.382563 3.833145 4.410976 4.696469 31 C 3.248979 3.080465 2.548332 3.138722 3.703481 32 H 3.122314 4.449766 5.134068 6.644689 7.578972 33 H 1.077457 2.828320 3.661664 4.696873 5.855780 34 H 4.634334 2.606241 1.919738 2.510322 3.065025 35 H 4.646716 2.751809 2.160327 1.090037 2.155719 36 H 7.959551 5.597736 5.824525 4.937294 5.689077 37 H 8.627805 6.416741 6.769092 6.290898 7.028920 38 H 10.241044 8.202935 8.503129 8.247116 8.828343 39 H 9.031587 7.179615 6.901221 7.039982 7.149834 40 H 7.157679 5.043633 4.593099 4.580709 4.732208 41 H 4.463461 3.889461 2.719661 3.779809 3.650275 42 H 5.395854 6.151403 5.413563 6.118309 6.028847 43 H 4.426548 5.039412 4.676871 5.100096 5.449135 44 H 2.661696 1.086849 2.179234 2.665471 4.131434 45 H 3.282629 1.087556 2.157524 2.840557 4.210950 46 H 6.144283 4.169667 2.762800 2.155504 1.088094 47 H 6.743257 4.688256 3.498230 2.165375 1.088496 48 H 5.786839 4.231211 2.802961 2.164870 1.088603 16 17 18 19 20 16 C 0.000000 17 C 2.425500 0.000000 18 C 2.221501 1.367096 0.000000 19 C 7.715472 6.595714 5.684819 0.000000 20 C 3.584661 2.529468 1.465910 4.219008 0.000000 21 C 4.708525 3.019763 2.495703 3.709140 1.398205 22 C 5.959849 4.394207 3.763103 2.446968 2.416307 23 C 6.304351 5.192947 4.257214 1.427616 2.791394 24 C 5.521237 4.930752 3.751958 2.448036 2.416360 25 C 4.141338 3.753623 2.477968 3.710955 1.397794 26 C 3.835021 6.193784 5.719293 10.257255 6.729557 27 C 4.823533 7.185078 6.522961 10.529199 7.353933 28 C 6.069239 8.466279 7.869076 11.871071 8.730918 29 C 6.523339 8.914299 8.504267 12.894109 9.511465 30 C 5.834695 8.143115 7.911256 12.681385 9.044701 31 C 4.506426 6.790328 6.561459 11.427233 7.713119 32 H 7.036642 8.449268 7.661866 9.979612 7.941141 33 H 5.494433 7.240866 7.041701 11.444639 8.023345 34 H 2.486335 4.218921 3.203556 7.078772 3.795212 35 H 2.117173 4.255684 4.322759 9.774522 5.687854 36 H 3.480918 1.076156 2.204965 6.588976 2.928435 37 H 4.814275 2.729011 2.719107 4.572881 2.154047 38 H 6.846601 5.056511 4.635178 2.664818 3.396690 39 H 6.160549 5.867281 4.618842 2.667209 3.396606 40 H 3.757524 4.019346 2.673358 4.583912 2.142772 41 H 4.838662 7.094303 6.256724 9.792420 6.906871 42 H 7.581115 9.974812 9.576483 13.914839 10.579614 43 H 6.482551 8.695502 8.604201 13.554817 9.808036 44 H 3.062048 4.687706 4.612807 9.548400 5.753292 45 H 2.626409 3.926179 3.445593 7.857791 4.305237 46 H 2.744251 4.788792 4.153970 8.495242 5.033137 47 H 2.701300 4.529790 4.406786 9.397166 5.575560 48 H 3.427313 5.715116 5.382506 10.168227 6.487057 21 22 23 24 25 21 C 0.000000 22 C 1.381100 0.000000 23 C 2.404647 1.398429 0.000000 24 C 2.781412 2.420020 1.397229 0.000000 25 C 2.408693 2.782073 2.404993 1.382243 0.000000 26 C 7.990612 9.032087 8.996204 7.899211 6.690524 27 C 8.679980 9.594636 9.361804 8.147951 7.056878 28 C 10.058199 10.976512 10.724812 9.491862 8.421797 29 C 10.795780 11.810861 11.687705 10.514719 9.367606 30 C 10.257574 11.366859 11.405078 10.330714 9.101942 31 C 8.901542 10.030944 10.125412 9.101258 7.844599 32 H 8.802006 9.358008 9.122299 8.288236 7.663699 33 H 8.965162 10.014535 10.219369 9.404559 8.283101 34 H 5.118595 5.998641 5.833532 4.714608 3.537348 35 H 6.789336 8.053538 8.376604 7.517349 6.146287 36 H 2.917292 4.236301 5.258178 5.271591 4.277510 37 H 1.081048 2.128121 3.380296 3.862246 3.392247 38 H 2.141379 1.080302 2.150216 3.397506 3.862337 39 H 3.861784 3.397852 2.149294 1.080389 2.142071 40 H 3.385139 3.861893 3.385960 2.138644 1.079864 41 H 8.256487 9.059351 8.693663 7.423090 6.428999 42 H 11.870497 12.876294 12.726599 11.533710 10.406470 43 H 10.969359 12.128614 12.251815 11.227507 9.969088 44 H 6.685322 7.860726 8.217347 7.481253 6.237825 45 H 5.260762 6.317230 6.567115 5.830028 4.668992 46 H 6.390147 7.365905 7.233787 6.072760 4.849915 47 H 6.779942 7.922978 8.059589 7.083710 5.779894 48 H 7.796034 8.885044 8.868590 7.748282 6.476218 26 27 28 29 30 26 C 0.000000 27 C 1.391106 0.000000 28 C 2.399388 1.382736 0.000000 29 C 2.816565 2.424458 1.382603 0.000000 30 C 2.437482 2.783239 2.377776 1.387514 0.000000 31 C 1.389687 2.372980 2.712086 2.385129 1.380233 32 H 5.193393 5.206024 5.806920 6.362894 6.345609 33 H 3.309102 4.195078 4.611351 4.327695 3.460287 34 H 3.185638 3.596159 4.978433 5.859073 5.618988 35 H 2.718451 3.947287 4.888789 4.961974 4.052704 36 H 7.239697 8.255301 9.530196 9.944628 9.126373 37 H 8.282690 9.111278 10.472371 11.094065 10.432099 38 H 10.003323 10.613359 11.996043 12.797718 12.305062 39 H 8.130748 8.197080 9.491756 10.608725 10.564848 40 H 5.881655 6.126837 7.471838 8.472408 8.303297 41 H 2.140627 1.078073 2.142440 3.396385 3.861217 42 H 3.895962 3.394889 2.139071 1.079677 2.158979 43 H 3.400186 3.862539 3.372491 2.159686 1.079914 44 H 2.887366 4.186288 5.164354 5.222087 4.248507 45 H 3.445237 4.437215 5.673303 6.125789 5.450694 46 H 3.343416 3.590811 4.694419 5.463757 5.307731 47 H 3.993435 4.605659 5.517037 5.908438 5.448395 48 H 2.656191 3.034405 3.788705 4.203865 3.938624 31 32 33 34 35 31 C 0.000000 32 H 5.784885 0.000000 33 H 2.853922 4.152693 0.000000 34 H 4.419744 5.308081 5.180233 0.000000 35 H 2.817439 7.024730 4.405100 3.511005 0.000000 36 H 7.776621 9.295330 8.095440 5.252863 5.197748 37 H 9.057039 9.210085 9.016042 5.650085 6.804172 38 H 10.954559 10.142031 10.805713 7.019507 8.922594 39 H 9.408448 8.337678 9.790318 4.991802 8.051305 40 H 7.103920 7.193953 7.773906 2.748445 5.598216 41 H 3.357305 5.111868 4.895294 3.156835 4.420659 42 H 3.376718 7.055356 5.101144 6.908120 5.960590 43 H 2.128553 7.024664 3.706120 6.535713 4.544233 44 H 2.957475 5.153302 2.574346 3.516718 2.447112 45 H 4.129095 4.657795 3.727491 2.362758 3.241838 46 H 4.339624 7.436995 6.332866 2.613752 3.053695 47 H 4.502803 8.592117 6.668903 3.892383 2.513889 48 H 3.189396 7.629407 5.708893 3.705262 2.479432 36 37 38 39 40 36 H 0.000000 37 H 2.292225 0.000000 38 H 4.695857 2.454167 0.000000 39 H 6.283267 4.942582 4.288021 0.000000 40 H 4.745108 4.282882 4.942174 2.470236 0.000000 41 H 8.167704 8.800042 10.102333 7.368640 5.447758 42 H 11.000780 12.172863 13.867964 11.588397 9.491399 43 H 9.627140 11.058764 13.032736 11.515209 9.216057 44 H 5.555839 6.666117 8.652934 8.037453 5.842453 45 H 4.828116 5.415797 7.149536 6.377455 4.348036 46 H 5.803574 6.832083 8.391125 6.292951 3.962999 47 H 5.429647 6.977499 8.856196 7.488908 5.107035 48 H 6.718126 8.086097 9.876620 8.001863 5.627457 41 42 43 44 45 41 H 0.000000 42 H 4.275760 0.000000 43 H 4.940572 2.520163 0.000000 44 H 4.645760 6.231854 4.699170 0.000000 45 H 4.480639 7.182784 6.114571 1.768289 0.000000 46 H 3.353248 6.414928 6.173651 4.646777 4.331352 47 H 4.715631 6.812173 6.077706 4.770611 4.904224 48 H 3.318790 5.093488 4.694481 4.415190 4.772986 46 47 48 46 H 0.000000 47 H 1.770678 0.000000 48 H 1.767774 1.767748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2383172 0.0706420 0.0658553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1980617284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3135.1582036709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.010615 -0.008121 0.009730 Rot= 1.000000 0.000263 0.000046 -0.000176 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3566 3316. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 1389. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.54956042 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000410579 -0.000217792 -0.000216319 2 9 -0.000302338 -0.000511236 -0.000013163 3 9 0.000399379 -0.000195769 -0.000254541 4 8 0.001298956 0.001181699 -0.001677761 5 7 0.001338658 0.000882218 0.000103481 6 7 0.000114427 -0.000966818 0.000545795 7 7 0.000252399 0.000724225 -0.000298120 8 7 -0.000609933 -0.000414728 0.000947554 9 7 -0.000052337 -0.000076900 0.000066451 10 6 -0.001550226 -0.000145230 -0.000386524 11 6 -0.000095426 -0.000182597 0.000293350 12 6 -0.000318928 -0.000085029 0.000059138 13 6 -0.000016773 -0.000016833 -0.000080709 14 6 0.000504341 -0.000101973 -0.000347097 15 6 -0.000171938 -0.000035254 -0.000070983 16 6 -0.001045639 0.000781386 -0.000077955 17 6 0.000224133 -0.000036603 -0.000055413 18 6 0.000020135 -0.000115446 0.000409005 19 6 0.000191629 0.000101803 -0.000079644 20 6 0.000111044 -0.000072098 0.000007390 21 6 -0.000068727 0.000034081 -0.000136979 22 6 0.000205242 -0.000121578 0.000070969 23 6 -0.000274244 0.000048596 -0.000016101 24 6 0.000185409 -0.000124635 0.000140301 25 6 -0.000233519 0.000195369 0.000018686 26 6 0.000006097 -0.000102445 0.000154614 27 6 -0.000117366 -0.000139444 0.000069113 28 6 -0.000588211 0.000295373 0.000472597 29 6 0.000252403 -0.000168321 -0.000180991 30 6 -0.000053848 -0.000008458 0.000133988 31 6 -0.000010234 -0.000025052 -0.000060387 32 1 -0.000121225 -0.000065022 -0.000005142 33 1 0.000257449 0.000193782 0.000085774 34 1 -0.000364257 -0.000825673 0.000457490 35 1 -0.000041403 0.000204166 -0.000192508 36 1 -0.000016614 0.000055382 -0.000066425 37 1 0.000019901 -0.000040045 -0.000006548 38 1 0.000001888 -0.000000433 -0.000043444 39 1 -0.000050701 0.000018154 0.000018475 40 1 0.000047798 -0.000060234 0.000003468 41 1 0.000043152 -0.000050688 0.000035168 42 1 -0.000051850 0.000029462 0.000032976 43 1 0.000028070 0.000006432 -0.000018268 44 1 0.000326799 0.000290947 0.000074838 45 1 -0.000017111 -0.000023693 -0.000029389 46 1 0.000042161 0.000007206 0.000036102 47 1 -0.000036641 -0.000091237 -0.000002324 48 1 -0.000072559 -0.000029019 0.000080016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677761 RMS 0.000379071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345247 RMS 0.000334303 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= -1.28D-05 DEPred=-9.43D-05 R= 1.36D-01 Trust test= 1.36D-01 RLast= 1.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00221 0.00320 0.00384 0.00678 0.00809 Eigenvalues --- 0.00991 0.01214 0.01323 0.01377 0.01552 Eigenvalues --- 0.01717 0.01727 0.01748 0.01759 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02186 0.02193 Eigenvalues --- 0.02218 0.02227 0.02227 0.02232 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02293 0.02296 Eigenvalues --- 0.02299 0.02313 0.02318 0.02359 0.02392 Eigenvalues --- 0.02490 0.02547 0.02583 0.04214 0.04471 Eigenvalues --- 0.04731 0.05106 0.05423 0.05630 0.05697 Eigenvalues --- 0.05828 0.06485 0.07224 0.09572 0.12747 Eigenvalues --- 0.15283 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16332 Eigenvalues --- 0.17153 0.17537 0.18279 0.21987 0.22148 Eigenvalues --- 0.22377 0.22850 0.23388 0.23488 0.23626 Eigenvalues --- 0.23810 0.24333 0.24563 0.24825 0.24968 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26507 0.27593 0.29497 0.29821 Eigenvalues --- 0.31140 0.31578 0.33414 0.34349 0.34904 Eigenvalues --- 0.34969 0.35022 0.35057 0.35078 0.35400 Eigenvalues --- 0.35826 0.35950 0.35954 0.35995 0.36004 Eigenvalues --- 0.36041 0.36220 0.36245 0.36297 0.36459 Eigenvalues --- 0.36620 0.39088 0.41265 0.42162 0.42912 Eigenvalues --- 0.43583 0.43813 0.44776 0.46071 0.46106 Eigenvalues --- 0.47153 0.47309 0.47447 0.47820 0.47938 Eigenvalues --- 0.48461 0.48812 0.48935 0.49642 0.52263 Eigenvalues --- 0.52724 0.53571 0.54541 0.56388 0.59243 Eigenvalues --- 0.62370 0.64684 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.66674561D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54681 0.45319 Iteration 1 RMS(Cart)= 0.06001461 RMS(Int)= 0.00058098 Iteration 2 RMS(Cart)= 0.00112672 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27720 -0.00039 0.00031 -0.00164 -0.00134 3.27587 R2 3.23717 0.00009 0.00053 -0.00170 -0.00116 3.23601 R3 2.56510 0.00003 0.00068 -0.00225 -0.00157 2.56353 R4 2.53409 0.00051 -0.00130 0.00484 0.00354 2.53762 R5 2.64952 0.00032 -0.00122 0.00445 0.00323 2.65275 R6 1.83301 0.00082 -0.00074 0.00332 0.00257 1.83558 R7 2.54870 -0.00062 -0.00069 0.00171 0.00102 2.54971 R8 2.54086 0.00012 0.00138 -0.00450 -0.00311 2.53775 R9 2.72054 0.00038 -0.00143 0.00531 0.00388 2.72442 R10 2.49146 -0.00002 -0.00015 0.00048 0.00033 2.49179 R11 2.56344 -0.00007 -0.00005 0.00010 0.00005 2.56349 R12 2.48722 -0.00036 -0.00177 0.00562 0.00385 2.49108 R13 2.45717 0.00068 -0.00014 0.00103 0.00090 2.45807 R14 2.60050 0.00013 -0.00016 0.00070 0.00053 2.60103 R15 2.19003 0.00004 -0.00024 0.00082 0.00058 2.19061 R16 2.03568 -0.00013 -0.00026 0.00069 0.00043 2.03611 R17 2.03610 -0.00019 0.00011 -0.00064 -0.00053 2.03557 R18 2.92344 0.00076 0.00010 0.00113 0.00123 2.92467 R19 2.05385 -0.00015 0.00045 -0.00173 -0.00129 2.05256 R20 2.05518 -0.00002 0.00021 -0.00072 -0.00052 2.05467 R21 2.94962 0.00069 0.00069 -0.00092 -0.00023 2.94939 R22 2.86800 -0.00067 -0.00063 0.00092 0.00029 2.86829 R23 2.88936 0.00009 0.00001 0.00014 0.00015 2.88951 R24 2.83231 0.00105 0.00012 0.00135 0.00147 2.83378 R25 2.05987 0.00020 0.00039 -0.00101 -0.00061 2.05926 R26 2.05620 0.00004 -0.00013 0.00050 0.00037 2.05657 R27 2.05696 0.00008 0.00026 -0.00074 -0.00048 2.05648 R28 2.05716 -0.00009 -0.00006 0.00005 -0.00001 2.05716 R29 2.58344 -0.00028 -0.00010 0.00001 -0.00009 2.58335 R30 2.03364 -0.00006 -0.00014 0.00038 0.00024 2.03388 R31 2.77017 0.00013 0.00011 -0.00016 -0.00006 2.77011 R32 2.69780 0.00007 0.00045 -0.00140 -0.00095 2.69685 R33 2.64222 -0.00004 -0.00051 0.00165 0.00114 2.64336 R34 2.64145 -0.00009 -0.00059 0.00188 0.00129 2.64274 R35 2.60990 0.00014 0.00007 -0.00008 -0.00001 2.60989 R36 2.04289 -0.00004 0.00022 -0.00079 -0.00057 2.04231 R37 2.64265 -0.00016 -0.00051 0.00150 0.00100 2.64365 R38 2.04147 -0.00004 0.00005 -0.00022 -0.00017 2.04130 R39 2.64038 -0.00010 -0.00042 0.00128 0.00086 2.64124 R40 2.61206 0.00016 0.00015 -0.00031 -0.00017 2.61189 R41 2.04164 -0.00006 0.00001 -0.00010 -0.00010 2.04154 R42 2.04065 0.00000 0.00005 -0.00017 -0.00012 2.04053 R43 2.62881 -0.00024 -0.00038 0.00096 0.00059 2.62939 R44 2.62613 -0.00023 -0.00018 0.00032 0.00014 2.62627 R45 2.61299 -0.00016 0.00002 -0.00026 -0.00024 2.61275 R46 2.03726 0.00007 0.00005 -0.00007 -0.00002 2.03725 R47 2.61274 -0.00008 0.00001 -0.00011 -0.00010 2.61264 R48 2.62202 0.00017 0.00000 0.00020 0.00020 2.62222 R49 2.04029 -0.00003 -0.00004 0.00009 0.00005 2.04034 R50 2.60826 -0.00003 -0.00024 0.00077 0.00053 2.60879 R51 2.04074 -0.00001 0.00006 -0.00023 -0.00016 2.04058 A1 1.56087 0.00045 -0.00009 0.00120 0.00111 1.56198 A2 1.86116 0.00008 0.00162 -0.00517 -0.00355 1.85761 A3 1.91411 0.00058 0.00084 -0.00156 -0.00072 1.91339 A4 2.12304 -0.00059 -0.00153 0.00389 0.00236 2.12540 A5 2.24337 0.00001 0.00070 -0.00227 -0.00157 2.24180 A6 1.78579 -0.00098 -0.00221 0.00512 0.00292 1.78871 A7 1.78677 -0.00078 -0.00140 0.00292 0.00152 1.78829 A8 1.95779 0.00061 0.00080 -0.00121 -0.00041 1.95738 A9 2.01051 0.00108 0.00249 -0.00579 -0.00330 2.00721 A10 2.12236 -0.00059 -0.00129 0.00287 0.00158 2.12394 A11 2.15029 -0.00049 -0.00120 0.00291 0.00171 2.15200 A12 1.92756 0.00010 0.00027 -0.00068 -0.00041 1.92715 A13 2.13632 0.00020 0.00019 0.00009 0.00028 2.13659 A14 2.21925 -0.00030 -0.00045 0.00054 0.00009 2.21933 A15 1.97173 0.00076 0.00105 -0.00155 -0.00050 1.97123 A16 1.88572 -0.00047 0.00045 -0.00188 -0.00144 1.88428 A17 1.88059 -0.00025 -0.00094 0.00115 0.00020 1.88079 A18 1.92761 0.00032 -0.00087 0.00578 0.00492 1.93252 A19 1.89718 -0.00048 -0.00034 -0.00131 -0.00165 1.89553 A20 1.89936 0.00009 0.00065 -0.00236 -0.00171 1.89765 A21 1.91735 -0.00028 0.00137 -0.00430 -0.00292 1.91443 A22 1.92486 0.00111 0.00105 0.00118 0.00224 1.92710 A23 1.86642 -0.00069 -0.00177 0.00213 0.00036 1.86678 A24 1.90163 -0.00042 0.00074 -0.00276 -0.00202 1.89962 A25 1.93818 0.00106 -0.00012 0.00312 0.00299 1.94118 A26 1.91539 -0.00077 -0.00131 0.00075 -0.00056 1.91483 A27 1.93858 -0.00019 -0.00016 0.00212 0.00195 1.94053 A28 1.91433 0.00123 0.00224 -0.00116 0.00108 1.91541 A29 1.88217 -0.00049 -0.00121 0.00024 -0.00098 1.88119 A30 1.91692 -0.00037 -0.00003 0.00128 0.00125 1.91816 A31 1.91384 0.00029 0.00009 -0.00150 -0.00141 1.91243 A32 1.89725 -0.00047 -0.00096 -0.00107 -0.00203 1.89522 A33 1.91553 -0.00007 -0.00082 0.00247 0.00165 1.91718 A34 1.92876 0.00007 0.00107 -0.00333 -0.00227 1.92650 A35 1.92795 0.00001 -0.00039 0.00138 0.00098 1.92893 A36 1.90033 -0.00001 0.00030 -0.00110 -0.00080 1.89953 A37 1.89561 0.00004 -0.00054 0.00196 0.00142 1.89703 A38 1.89505 -0.00004 0.00037 -0.00136 -0.00098 1.89407 A39 1.98600 -0.00075 -0.00044 -0.00005 -0.00049 1.98551 A40 2.14466 -0.00059 -0.00113 0.00244 0.00130 2.14596 A41 2.15252 0.00135 0.00156 -0.00239 -0.00082 2.15170 A42 1.92865 0.00004 0.00024 -0.00084 -0.00060 1.92804 A43 2.11016 -0.00009 0.00037 -0.00145 -0.00108 2.10908 A44 2.24410 0.00004 -0.00064 0.00235 0.00172 2.24582 A45 1.99141 -0.00035 -0.00051 0.00091 0.00039 1.99180 A46 2.08503 0.00015 0.00013 -0.00010 0.00003 2.08506 A47 2.20668 0.00021 0.00038 -0.00080 -0.00042 2.20626 A48 2.11566 0.00002 0.00049 -0.00158 -0.00109 2.11457 A49 2.09118 0.00005 0.00010 -0.00021 -0.00011 2.09106 A50 2.07635 -0.00008 -0.00058 0.00179 0.00120 2.07755 A51 2.10792 0.00004 0.00030 -0.00091 -0.00062 2.10731 A52 2.09621 -0.00001 -0.00057 0.00189 0.00132 2.09753 A53 2.07890 -0.00003 0.00025 -0.00093 -0.00068 2.07823 A54 2.09079 0.00001 0.00063 -0.00209 -0.00147 2.08932 A55 2.10177 -0.00001 0.00058 -0.00196 -0.00138 2.10039 A56 2.09059 0.00000 -0.00121 0.00406 0.00285 2.09344 A57 2.09368 0.00005 0.00046 -0.00143 -0.00097 2.09271 A58 2.09666 -0.00005 0.00078 -0.00271 -0.00193 2.09473 A59 2.09283 0.00000 -0.00124 0.00414 0.00290 2.09574 A60 2.09136 -0.00001 0.00088 -0.00298 -0.00210 2.08926 A61 2.09074 0.00001 -0.00117 0.00393 0.00276 2.09349 A62 2.10109 0.00000 0.00029 -0.00095 -0.00066 2.10042 A63 2.10708 0.00004 0.00001 0.00007 0.00008 2.10716 A64 2.07996 0.00005 -0.00074 0.00266 0.00192 2.08188 A65 2.09612 -0.00009 0.00073 -0.00273 -0.00200 2.09412 A66 2.10238 -0.00026 -0.00081 0.00216 0.00135 2.10373 A67 2.13606 0.00003 0.00024 -0.00072 -0.00049 2.13557 A68 2.04474 0.00023 0.00057 -0.00147 -0.00091 2.04383 A69 2.09032 -0.00010 -0.00006 -0.00009 -0.00015 2.09017 A70 2.08869 0.00004 -0.00058 0.00204 0.00146 2.09015 A71 2.10417 0.00006 0.00063 -0.00193 -0.00130 2.10286 A72 2.07078 -0.00010 0.00048 -0.00183 -0.00135 2.06943 A73 2.07436 0.00002 -0.00002 0.00009 0.00007 2.07443 A74 2.13804 0.00007 -0.00047 0.00174 0.00128 2.13932 A75 2.06415 -0.00006 0.00040 -0.00141 -0.00101 2.06314 A76 2.09655 0.00010 -0.00079 0.00291 0.00212 2.09867 A77 2.12246 -0.00003 0.00039 -0.00148 -0.00109 2.12137 A78 2.07745 -0.00004 -0.00002 0.00003 0.00001 2.07745 A79 2.12332 -0.00001 0.00045 -0.00158 -0.00113 2.12219 A80 2.08241 0.00005 -0.00043 0.00156 0.00113 2.08354 A81 2.07563 -0.00018 0.00043 -0.00177 -0.00135 2.07428 A82 2.05560 0.00028 0.00001 0.00065 0.00065 2.05626 A83 2.15165 -0.00010 -0.00042 0.00123 0.00080 2.15245 A84 3.14187 -0.00014 -0.00104 -0.00104 -0.00207 3.13979 A85 3.14099 0.00015 0.00146 -0.00027 0.00119 3.14218 D1 -0.00160 0.00006 0.00043 0.00103 0.00147 -0.00014 D2 3.13770 -0.00011 -0.00102 -0.00092 -0.00194 3.13576 D3 0.00697 -0.00004 -0.00031 -0.00067 -0.00098 0.00598 D4 -3.11114 -0.00002 0.00077 -0.00344 -0.00266 -3.11380 D5 1.17150 0.00011 -0.01046 0.04615 0.03569 1.20718 D6 -0.92486 0.00011 -0.01294 0.05157 0.03864 -0.88622 D7 -3.00666 0.00082 -0.01090 0.04874 0.03785 -2.96881 D8 0.00684 -0.00005 -0.00018 -0.00090 -0.00108 0.00577 D9 3.07621 -0.00000 0.00009 -0.00027 -0.00018 3.07603 D10 -0.00867 0.00002 -0.00003 0.00096 0.00092 -0.00775 D11 -3.13895 0.00009 -0.00098 0.00550 0.00453 -3.13442 D12 -3.07164 -0.00001 -0.00021 -0.00005 -0.00027 -3.07191 D13 0.08127 0.00006 -0.00116 0.00449 0.00334 0.08461 D14 -1.40266 0.00044 -0.00384 0.02271 0.01887 -1.38379 D15 2.74275 -0.00013 -0.00375 0.01773 0.01398 2.75673 D16 0.69327 0.00014 -0.00425 0.02089 0.01664 0.70992 D17 1.65195 0.00052 -0.00353 0.02357 0.02004 1.67199 D18 -0.48582 -0.00005 -0.00344 0.01859 0.01515 -0.47067 D19 -2.53530 0.00022 -0.00394 0.02175 0.01781 -2.51749 D20 -0.00308 0.00007 0.00033 0.00062 0.00096 -0.00213 D21 3.13055 0.00002 0.00015 -0.00001 0.00014 3.13069 D22 -0.00188 -0.00006 -0.00035 -0.00009 -0.00043 -0.00231 D23 -3.13536 -0.00001 -0.00016 0.00056 0.00039 -3.13497 D24 0.00622 0.00002 0.00021 -0.00050 -0.00029 0.00593 D25 3.13583 -0.00005 0.00121 -0.00532 -0.00411 3.13172 D26 -0.00426 -0.00005 -0.00043 -0.00109 -0.00152 -0.00578 D27 3.13964 0.00011 0.00104 0.00086 0.00190 3.14154 D28 0.00992 0.00002 0.00019 0.00056 0.00075 0.01066 D29 3.14067 0.00000 0.00006 0.00033 0.00039 3.14106 D30 1.23092 -0.00064 -0.01104 0.00974 -0.00130 1.22961 D31 -2.94186 0.00030 -0.00842 0.00681 -0.00161 -2.94348 D32 -0.83017 -0.00026 -0.00964 0.00790 -0.00174 -0.83191 D33 -2.93808 -0.00048 -0.01036 0.01041 0.00005 -2.93802 D34 -0.82767 0.00045 -0.00774 0.00748 -0.00026 -0.82793 D35 1.28402 -0.00011 -0.00896 0.00857 -0.00039 1.28364 D36 -0.85548 -0.00047 -0.01029 0.01017 -0.00013 -0.85561 D37 1.25492 0.00046 -0.00767 0.00723 -0.00043 1.25449 D38 -2.91657 -0.00010 -0.00889 0.00832 -0.00056 -2.91713 D39 -0.98543 0.00045 0.01136 0.03025 0.04161 -0.94381 D40 1.13686 0.00069 0.01273 0.03247 0.04520 1.18206 D41 -3.08291 0.00052 0.01212 0.03068 0.04280 -3.04012 D42 -3.09123 0.00037 0.00853 0.03657 0.04511 -3.04612 D43 -0.96894 0.00061 0.00990 0.03879 0.04869 -0.92024 D44 1.09447 0.00044 0.00929 0.03700 0.04629 1.14076 D45 1.06637 -0.00019 0.00904 0.03402 0.04305 1.10942 D46 -3.09452 0.00005 0.01040 0.03623 0.04663 -3.04789 D47 -1.03112 -0.00012 0.00979 0.03444 0.04424 -0.98688 D48 0.08209 -0.00006 -0.00815 -0.00562 -0.01378 0.06831 D49 -3.06304 -0.00026 -0.00754 -0.01460 -0.02215 -3.08518 D50 2.17379 -0.00021 -0.00765 -0.00775 -0.01540 2.15839 D51 -0.97134 -0.00041 -0.00703 -0.01673 -0.02376 -0.99511 D52 -2.00582 -0.00056 -0.00766 -0.00870 -0.01636 -2.02218 D53 1.13223 -0.00076 -0.00704 -0.01768 -0.02473 1.10751 D54 1.01327 0.00056 -0.00095 0.00487 0.00392 1.01719 D55 3.10930 0.00054 -0.00042 0.00298 0.00255 3.11186 D56 -1.07640 0.00055 0.00048 0.00001 0.00049 -1.07591 D57 -1.10751 -0.00061 -0.00364 0.00407 0.00043 -1.10708 D58 0.98852 -0.00063 -0.00311 0.00218 -0.00094 0.98758 D59 3.08600 -0.00062 -0.00221 -0.00079 -0.00300 3.08300 D60 3.09187 0.00002 -0.00250 0.00552 0.00302 3.09489 D61 -1.09529 0.00000 -0.00197 0.00363 0.00166 -1.09363 D62 1.00219 0.00001 -0.00107 0.00066 -0.00041 1.00179 D63 2.31343 -0.00011 -0.00483 0.01382 0.00899 2.32243 D64 -0.83066 -0.00029 -0.00643 0.01169 0.00526 -0.82540 D65 -1.83451 0.00022 -0.00358 0.01654 0.01295 -1.82156 D66 1.30457 0.00004 -0.00519 0.01441 0.00922 1.31379 D67 0.25941 0.00006 -0.00408 0.01482 0.01074 0.27015 D68 -2.88469 -0.00012 -0.00568 0.01269 0.00700 -2.87768 D69 -0.01094 0.00003 0.00015 0.00022 0.00037 -0.01057 D70 -3.14080 0.00005 0.00028 0.00046 0.00075 -3.14005 D71 3.10487 0.00000 -0.00102 0.00318 0.00216 3.10704 D72 -0.02499 0.00002 -0.00088 0.00343 0.00254 -0.02244 D73 2.88471 0.00005 -0.00209 0.00902 0.00694 2.89165 D74 -0.25723 0.00005 -0.00220 0.00924 0.00704 -0.25019 D75 -0.26918 0.00003 -0.00223 0.00878 0.00654 -0.26264 D76 2.87206 0.00003 -0.00235 0.00899 0.00664 2.87870 D77 3.13094 0.00000 -0.00040 0.00140 0.00100 3.13194 D78 -0.02950 0.00001 -0.00121 0.00425 0.00304 -0.02646 D79 -0.01030 0.00001 -0.00029 0.00119 0.00090 -0.00940 D80 3.11245 0.00002 -0.00109 0.00403 0.00294 3.11539 D81 -3.13434 -0.00000 0.00051 -0.00174 -0.00123 -3.13557 D82 -0.00012 -0.00001 0.00039 -0.00160 -0.00121 -0.00133 D83 0.00691 -0.00001 0.00040 -0.00153 -0.00113 0.00578 D84 3.14112 -0.00002 0.00028 -0.00139 -0.00111 3.14001 D85 0.00633 -0.00000 -0.00008 0.00021 0.00013 0.00646 D86 3.13860 -0.00000 -0.00030 0.00095 0.00065 3.13924 D87 -3.11660 -0.00001 0.00073 -0.00264 -0.00191 -3.11851 D88 0.01566 -0.00001 0.00051 -0.00189 -0.00139 0.01427 D89 3.14021 -0.00001 0.00029 -0.00125 -0.00095 3.13926 D90 0.00112 -0.00001 0.00034 -0.00129 -0.00095 0.00017 D91 0.00789 -0.00001 0.00050 -0.00195 -0.00145 0.00644 D92 -3.13120 -0.00001 0.00055 -0.00200 -0.00145 -3.13265 D93 3.13963 0.00001 -0.00018 0.00091 0.00072 3.14036 D94 0.00093 0.00001 -0.00041 0.00165 0.00124 0.00217 D95 -0.00447 0.00001 -0.00023 0.00096 0.00073 -0.00374 D96 3.14001 0.00001 -0.00045 0.00170 0.00125 3.14126 D97 0.00039 -0.00000 -0.00015 0.00047 0.00032 0.00071 D98 -3.13375 0.00001 -0.00001 0.00029 0.00028 -3.13347 D99 3.13908 -0.00000 0.00008 -0.00027 -0.00019 3.13889 D100 0.00493 0.00001 0.00021 -0.00045 -0.00023 0.00470 D101 3.13354 -0.00002 0.00047 -0.00316 -0.00269 3.13084 D102 -0.01350 -0.00009 -0.00162 0.00192 0.00030 -0.01320 D103 -0.00470 0.00017 -0.00012 0.00536 0.00524 0.00055 D104 3.13145 0.00010 -0.00220 0.01044 0.00824 3.13969 D105 0.03438 -0.00025 -0.00082 -0.00188 -0.00270 0.03169 D106 -3.13432 0.00005 -0.00014 0.00282 0.00268 -3.13164 D107 -3.11064 -0.00045 -0.00022 -0.01057 -0.01079 -3.12143 D108 0.00385 -0.00014 0.00046 -0.00587 -0.00541 -0.00157 D109 -3.13996 -0.00006 0.00022 -0.00251 -0.00228 3.14094 D110 0.00019 -0.00008 -0.00030 -0.00138 -0.00167 -0.00149 D111 0.00712 0.00001 0.00233 -0.00764 -0.00531 0.00182 D112 -3.13591 -0.00001 0.00181 -0.00651 -0.00470 -3.14061 D113 -3.13767 -0.00006 -0.00014 -0.00134 -0.00148 -3.13915 D114 -0.00322 0.00001 -0.00078 0.00285 0.00208 -0.00114 D115 0.00537 -0.00004 0.00038 -0.00247 -0.00209 0.00327 D116 3.13981 0.00003 -0.00025 0.00172 0.00147 3.14128 D117 -0.00616 0.00007 -0.00005 0.00210 0.00205 -0.00411 D118 3.13073 0.00013 -0.00036 0.00475 0.00439 3.13512 D119 -3.14049 -0.00001 0.00060 -0.00218 -0.00158 3.14112 D120 -0.00360 0.00006 0.00029 0.00047 0.00076 -0.00284 D121 3.11643 0.00032 0.00030 0.00676 0.00706 3.12348 D122 0.00165 0.00002 -0.00038 0.00214 0.00176 0.00341 D123 -0.02058 0.00026 0.00060 0.00418 0.00478 -0.01580 D124 -3.13536 -0.00004 -0.00007 -0.00044 -0.00051 -3.13587 Item Value Threshold Converged? Maximum Force 0.001345 0.000002 NO RMS Force 0.000334 0.000001 NO Maximum Displacement 0.230118 0.000006 NO RMS Displacement 0.060059 0.000004 NO Predicted change in Energy=-1.370799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.916682 8.039319 6.651932 2 9 0 -1.739286 11.001799 3.068354 3 9 0 2.278202 9.294036 -0.127499 4 8 0 1.183660 8.276956 4.417065 5 7 0 1.112026 11.216377 5.016944 6 7 0 2.387002 10.985977 5.393548 7 7 0 2.230320 12.947178 4.288911 8 7 0 -0.472106 7.322951 6.493824 9 7 0 3.567090 4.116510 12.084179 10 6 0 3.016211 12.050629 4.936036 11 6 0 1.040505 12.383791 4.357049 12 6 0 0.066457 10.250502 5.245784 13 6 0 0.067810 9.102576 4.207737 14 6 0 -1.251853 8.283373 4.360486 15 6 0 -1.247310 7.053834 3.451506 16 6 0 -1.423686 7.861383 5.789161 17 6 0 -2.184296 7.340479 8.033099 18 6 0 -0.879412 7.025483 7.774489 19 6 0 2.814566 4.611557 11.354504 20 6 0 0.068822 6.410921 8.708281 21 6 0 -0.195298 6.363118 10.081096 22 6 0 0.698938 5.771888 10.951851 23 6 0 1.886273 5.220961 10.458095 24 6 0 2.164968 5.269634 9.089344 25 6 0 1.260670 5.860085 8.226811 26 6 0 0.174995 9.641443 2.792834 27 6 0 1.201926 9.222398 1.952685 28 6 0 1.276877 9.713985 0.662593 29 6 0 0.361857 10.618338 0.156306 30 6 0 -0.665678 11.045512 0.985271 31 6 0 -0.737477 10.551321 2.272297 32 1 0 4.075011 12.188158 5.080784 33 1 0 0.113678 12.771831 3.968814 34 1 0 1.028927 7.813443 5.256548 35 1 0 -2.081655 8.935294 4.088639 36 1 0 -2.747764 7.183493 8.936561 37 1 0 -1.099193 6.804603 10.476161 38 1 0 0.489528 5.740465 12.011104 39 1 0 3.082656 4.843807 8.710329 40 1 0 1.467946 5.893477 7.167615 41 1 0 1.934615 8.518532 2.313187 42 1 0 0.456485 10.978034 -0.857312 43 1 0 -1.406620 11.755012 0.648162 44 1 0 -0.883687 10.776704 5.235740 45 1 0 0.219097 9.824414 6.234387 46 1 0 -0.392674 6.422847 3.687773 47 1 0 -2.159299 6.476534 3.590333 48 1 0 -1.182501 7.352049 2.406557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.796309 0.000000 3 F 8.632602 5.410188 0.000000 4 O 4.675886 4.217512 4.783883 0.000000 5 N 5.384921 3.460206 5.614326 3.000863 0.000000 6 N 6.196401 4.736352 5.775505 3.120952 1.349250 7 N 7.494170 4.586069 5.731703 4.787786 2.185472 8 N 2.552280 5.183966 7.435810 2.822164 4.455268 9 N 9.324004 12.523975 13.326406 9.042936 10.314129 10 C 7.364383 5.215653 5.812301 4.227077 2.080491 11 C 6.308745 3.361231 5.584769 4.109767 1.342920 12 C 3.970605 2.926834 5.888871 2.414498 1.441699 13 C 4.001475 2.858468 4.869985 1.403776 2.492661 14 C 2.842876 3.049104 5.798683 2.436179 3.823790 15 C 3.741753 3.996908 5.500637 2.887551 5.034265 16 C 1.733515 4.167086 7.124839 2.975500 4.275762 17 C 1.712422 6.184819 9.503979 5.029495 5.914856 18 C 2.537414 6.220786 8.806717 4.134579 5.397543 19 C 8.167677 11.411969 12.411676 8.013929 9.310583 20 C 3.974102 7.493610 9.553257 4.810352 6.148712 21 C 4.687723 8.548673 10.905223 6.135596 7.135043 22 C 6.058321 9.769669 11.732502 7.015251 8.064503 23 C 6.745250 10.058381 11.348936 6.806380 8.133301 24 C 6.279754 9.184402 10.057774 5.642441 7.284015 25 C 4.967854 7.876968 9.089657 4.512356 6.246214 26 C 5.197875 2.364519 3.615593 2.348906 2.881859 27 C 6.359681 3.614099 2.343217 2.639577 3.657010 28 C 7.500842 4.067357 1.342853 4.021169 4.609201 29 C 7.719671 3.611353 2.346636 4.930669 4.954413 30 C 6.798181 2.343881 3.601715 4.781440 4.409514 31 C 5.499117 1.356561 4.053900 3.669269 3.375803 32 H 8.280408 6.266049 6.223398 4.908964 3.118928 33 H 6.227269 2.716122 5.793099 4.642165 2.124786 34 H 4.191175 4.755713 5.721958 0.971348 3.412370 35 H 2.840865 2.329944 6.075595 3.347171 4.032950 36 H 2.445506 7.073354 10.576951 6.089138 6.820962 37 H 4.410501 8.538253 11.403581 6.640172 7.359095 38 H 6.753349 10.612352 12.773915 8.036481 8.904571 39 H 7.102137 9.643851 9.927683 5.815910 7.624573 40 H 4.908720 7.292820 8.089438 3.650659 5.751984 41 H 6.526058 4.498271 2.583874 2.246908 3.907086 42 H 8.740884 4.498092 2.585949 5.970232 5.915525 43 H 7.220244 2.556428 4.498441 5.745525 5.071485 44 H 3.692147 2.340999 6.400013 3.345578 2.055251 45 H 3.632358 3.904518 6.707817 2.574426 2.053546 46 H 4.215428 4.812883 5.471161 2.540555 5.196994 47 H 3.519846 4.574592 6.438322 3.885921 5.933203 48 H 4.637125 3.750822 4.708420 3.239802 5.197308 6 7 8 9 10 6 N 0.000000 7 N 2.256343 0.000000 8 N 4.775234 6.617905 0.000000 9 N 9.661611 11.854698 7.605817 0.000000 10 C 1.318600 1.356539 6.078321 10.693440 0.000000 11 C 2.200288 1.318221 5.697885 11.594831 2.085578 12 C 2.438787 3.587474 3.227724 9.830765 3.469503 13 C 3.214342 4.411803 2.946993 9.957116 4.232553 14 C 4.648930 5.820801 2.466079 10.012013 5.721874 15 C 5.695744 6.893958 3.151042 10.311614 6.734197 16 C 4.943777 6.439551 1.300754 8.863361 6.163626 17 C 6.415111 8.058713 2.302449 7.738455 7.669589 18 C 5.658962 7.542291 1.376405 6.841559 6.963102 19 C 8.737794 10.942876 6.463752 1.159220 9.827369 20 C 6.106763 8.180805 2.455244 5.375769 7.397516 21 C 7.071930 9.098509 3.723765 4.818211 8.314638 22 C 7.805832 9.910837 4.863245 3.499820 8.999020 23 C 7.689979 9.893009 5.069099 2.586331 8.855182 24 C 6.810637 9.055005 4.231666 3.502097 7.997279 25 C 5.964123 8.165425 2.854073 4.820676 7.227306 26 C 3.669395 4.170191 4.414914 11.329620 4.297674 27 C 4.044027 4.515478 5.199252 11.589274 4.493429 28 C 5.023174 4.951038 6.540583 12.923987 5.171799 29 C 5.627173 5.098340 7.191606 13.957846 5.651802 30 C 5.362397 4.787188 6.651246 13.751842 5.493188 31 C 4.437736 4.314473 5.321097 12.498365 4.840827 32 H 2.095814 2.146174 6.807583 10.698459 1.077461 33 H 3.222909 2.147878 6.033996 12.357176 3.143303 34 H 3.453709 5.360495 2.006124 8.168607 4.691031 35 H 5.086942 5.893084 3.312886 10.911355 6.034205 36 H 7.306000 8.921997 3.341412 7.693586 8.539123 37 H 7.447845 9.332681 4.064595 5.620122 8.668928 38 H 8.654932 10.705108 5.819741 3.480512 9.811161 39 H 7.015071 9.270385 4.867790 3.485183 8.135599 40 H 5.470423 7.656556 2.502237 5.633527 6.729605 41 H 3.972601 4.858377 4.969853 10.840436 4.530440 42 H 6.542187 5.788578 8.262028 14.974598 6.423826 43 H 6.123861 5.282390 7.395150 14.624192 6.167227 44 H 3.281174 3.912094 3.698727 10.538915 4.113625 45 H 2.599240 4.193036 2.608138 8.832287 3.803366 46 H 5.608781 7.057504 2.947951 9.565488 6.697058 47 H 6.652481 7.850223 3.463135 10.512216 7.724465 48 H 5.904989 6.818803 4.148645 11.255385 6.790000 11 12 13 14 15 11 C 0.000000 12 C 2.507896 0.000000 13 C 3.425609 1.547668 0.000000 14 C 4.697696 2.528100 1.560749 0.000000 15 C 5.870481 3.894111 2.549269 1.529062 0.000000 16 C 5.345592 2.867695 2.503203 1.499572 2.479492 17 C 7.024791 4.615545 4.776020 3.904688 4.685200 18 C 6.639009 4.205920 4.234769 3.657379 4.338702 19 C 10.607511 8.755928 8.876384 8.884497 9.215256 20 C 7.453360 5.170230 5.244035 4.914630 5.457035 21 C 8.398835 6.209711 6.486154 6.126097 6.747984 22 C 9.344803 7.281292 7.548171 7.318418 7.854072 23 C 9.446916 7.468346 7.578965 7.510462 7.891202 24 C 8.618019 6.632175 6.551305 6.566536 6.827316 25 C 7.588298 5.439524 5.299963 5.208989 5.524359 26 C 3.273583 2.529762 1.517833 2.517495 3.025313 27 C 3.975101 3.631912 2.527021 3.563749 3.598318 28 C 4.564290 4.770598 3.795222 4.702716 4.607163 29 C 4.606911 5.111296 4.335677 5.072598 5.114044 30 C 4.008857 4.395456 3.833705 4.400578 4.728012 31 C 3.296264 3.094903 2.548191 3.125492 3.725973 32 H 3.125746 4.455361 5.132318 6.643918 7.572512 33 H 1.077177 2.826656 3.677312 4.707902 5.900457 34 H 4.658037 2.620251 1.919795 2.495138 3.002738 35 H 4.659620 2.771848 2.159252 1.089712 2.154521 36 H 7.897215 5.563112 5.828560 4.938416 5.688058 37 H 8.552729 6.371013 6.777589 6.293770 7.030635 38 H 10.149971 8.141804 8.507301 8.248075 8.832229 39 H 8.942750 7.094566 6.892005 7.038445 7.161567 40 H 7.085630 4.963997 4.584711 4.581363 4.746422 41 H 4.462849 3.884566 2.723120 3.794774 3.683172 42 H 5.432016 6.158669 5.415084 6.115965 6.071917 43 H 4.487719 5.056840 4.677599 5.085035 5.475873 44 H 2.656566 1.086169 2.182851 2.668017 4.144330 45 H 3.278646 1.087284 2.156675 2.837253 4.191765 46 H 6.167235 4.158021 2.768277 2.156916 1.088288 47 H 6.761825 4.683731 3.498185 2.163622 1.088242 48 H 5.836489 4.245248 2.805686 2.165644 1.088600 16 17 18 19 20 16 C 0.000000 17 C 2.425927 0.000000 18 C 2.221821 1.367050 0.000000 19 C 7.713442 6.592979 5.682343 0.000000 20 C 3.585063 2.529128 1.465879 4.216553 0.000000 21 C 4.708974 3.017556 2.495431 3.707940 1.398808 22 C 5.960276 4.392338 3.762754 2.446299 2.416405 23 C 6.302904 5.190617 4.255238 1.427113 2.789441 24 C 5.521486 4.931547 3.752346 2.446629 2.416935 25 C 4.141629 3.754582 2.478446 3.708892 1.398477 26 C 3.834367 6.190401 5.724675 10.274692 6.740925 27 C 4.844043 7.209685 6.561388 10.595031 7.404486 28 C 6.083328 8.481604 7.902954 11.946389 8.780816 29 C 6.520585 8.903433 8.513875 12.942057 9.535435 30 C 5.812969 8.105883 7.893022 12.689715 9.036803 31 C 4.480511 6.752009 6.536497 11.418594 7.695123 32 H 7.032670 8.449561 7.645624 9.917317 7.911053 33 H 5.457990 7.162310 6.963470 11.332842 7.932575 34 H 2.510235 4.272907 3.256173 7.115171 3.847510 35 H 2.116125 4.255906 4.321835 9.770388 5.686661 36 H 3.481213 1.076283 2.205928 6.587930 2.929528 37 H 4.815604 2.726383 2.719581 4.571482 2.155143 38 H 6.846258 5.053109 4.634023 2.666713 3.396342 39 H 6.160040 5.867946 4.618818 2.667859 3.396917 40 H 3.759564 4.022655 2.675784 4.581129 2.144516 41 H 4.877748 7.146371 6.322480 9.888588 6.987162 42 H 7.577873 9.962175 9.587245 13.972152 10.607044 43 H 6.449071 8.638876 8.569185 13.545225 9.782728 44 H 3.016118 4.617840 4.529561 9.440624 5.659141 45 H 2.598163 3.896357 3.378262 7.754092 4.218373 46 H 2.747399 4.788926 4.159486 8.505641 5.041688 47 H 2.700700 4.526057 4.409832 9.407435 5.582314 48 H 3.429228 5.715041 5.386390 10.176079 6.493324 21 22 23 24 25 21 C 0.000000 22 C 1.381096 0.000000 23 C 2.404078 1.398957 0.000000 24 C 2.783907 2.422899 1.397684 0.000000 25 C 2.410655 2.783733 2.403849 1.382155 0.000000 26 C 8.000206 9.045305 9.012511 7.919517 6.708611 27 C 8.729191 9.651115 9.424534 8.214846 7.118515 28 C 10.104642 11.033720 10.794002 9.568233 8.489416 29 C 10.812898 11.838306 11.729552 10.566883 9.411795 30 C 10.241098 11.358081 11.409305 10.346464 9.112593 31 C 8.877631 10.012039 10.114548 9.099040 7.839420 32 H 8.784631 9.329298 9.069061 8.220875 7.606740 33 H 8.861550 9.904774 10.112789 9.311852 8.198680 34 H 5.184441 6.059152 5.874700 4.738342 3.562552 35 H 6.788518 8.052485 8.373213 7.515180 6.144307 36 H 2.915143 4.234829 5.257461 5.274575 4.280502 37 H 1.080746 2.127453 3.379535 3.864471 3.394207 38 H 2.140471 1.080211 2.152352 3.400804 3.863916 39 H 3.864231 3.401156 2.151339 1.080338 2.141551 40 H 3.387523 3.863496 3.384454 2.137302 1.079802 41 H 8.338030 9.148632 8.787254 7.518291 6.518626 42 H 11.889955 12.908101 12.776018 11.594857 10.457600 43 H 10.932523 12.099469 12.238127 11.228086 9.964964 44 H 6.590227 7.760593 8.112456 7.380540 6.141491 45 H 5.191287 6.237602 6.466140 5.716924 4.557470 46 H 6.396647 7.374428 7.243989 6.086740 4.863446 47 H 6.782343 7.928304 8.069032 7.098945 5.794232 48 H 7.800711 8.891500 8.876157 7.758971 6.486169 26 27 28 29 30 26 C 0.000000 27 C 1.391415 0.000000 28 C 2.399444 1.382610 0.000000 29 C 2.817893 2.425148 1.382550 0.000000 30 C 2.438324 2.783447 2.377100 1.387620 0.000000 31 C 1.389763 2.372651 2.711070 2.385465 1.380513 32 H 5.189470 5.180286 5.785456 6.364144 6.368124 33 H 3.344551 4.224635 4.651296 4.385697 3.533992 34 H 3.184442 3.595913 4.977746 5.858744 5.617985 35 H 2.696335 3.927675 4.860441 4.926117 4.011097 36 H 7.233908 8.278388 9.542519 9.927778 9.081480 37 H 8.288831 9.153716 10.507917 11.098587 10.404337 38 H 10.014642 10.667857 12.049791 12.819757 12.290118 39 H 8.154051 8.268915 9.578388 10.673297 10.591868 40 H 5.904039 6.192575 7.546396 8.526793 8.325694 41 H 2.141787 1.078064 2.141538 3.396305 3.861413 42 H 3.897343 3.396178 2.140322 1.079703 2.158452 43 H 3.401220 3.862697 3.371522 2.159042 1.079828 44 H 2.894376 4.188567 5.168276 5.232314 4.264536 45 H 3.446696 4.434112 5.672388 6.131375 5.461421 46 H 3.388588 3.659340 4.771866 5.535587 5.361630 47 H 4.012677 4.638910 5.555182 5.941659 5.467431 48 H 2.689485 3.064261 3.829973 4.256445 3.991094 31 32 33 34 35 31 C 0.000000 32 H 5.807484 0.000000 33 H 2.921181 4.155636 0.000000 34 H 4.418360 5.333634 5.203994 0.000000 35 H 2.778030 7.033492 4.421862 3.506890 0.000000 36 H 7.732783 9.298599 8.005990 5.310624 5.197582 37 H 9.026190 9.212227 8.912039 5.726343 6.804815 38 H 10.931342 10.122142 10.689238 7.086058 8.920951 39 H 9.413680 8.252142 9.703111 4.996513 8.048005 40 H 7.107991 7.125633 7.705720 2.744301 5.597536 41 H 3.357674 5.070211 4.914007 3.159239 4.410934 42 H 3.376697 7.058266 5.160108 6.908083 5.922615 43 H 2.129422 7.062863 3.791036 6.534912 4.499262 44 H 2.975595 5.157994 2.565224 3.526958 2.478256 45 H 4.140239 4.667564 3.719033 2.378234 3.269285 46 H 4.377986 7.425598 6.375342 2.532935 3.053808 47 H 4.512503 8.585494 6.703763 3.837757 2.509948 48 H 3.232865 7.627639 5.787467 3.636721 2.478819 36 37 38 39 40 36 H 0.000000 37 H 2.287293 0.000000 38 H 4.692036 2.452035 0.000000 39 H 6.286422 4.944769 4.292251 0.000000 40 H 4.750318 4.285653 4.943693 2.467602 0.000000 41 H 8.220467 8.875566 10.190953 7.466259 5.538426 42 H 10.981152 12.177244 13.893500 11.664702 9.553807 43 H 9.560073 11.008661 12.995638 11.528958 9.226266 44 H 5.484708 6.579212 8.553068 7.937500 5.753974 45 H 4.804005 5.371200 7.079706 6.255933 4.228806 46 H 5.802999 6.835723 8.397723 6.308514 3.981387 47 H 5.424780 6.974674 8.858187 7.507213 5.127749 48 H 6.717098 8.088581 9.881306 8.013761 5.640919 41 42 43 44 45 41 H 0.000000 42 H 4.276223 0.000000 43 H 4.940745 2.518196 0.000000 44 H 4.645802 6.241945 4.719790 0.000000 45 H 4.474834 7.188838 6.129932 1.766432 0.000000 46 H 3.420184 6.490655 6.220877 4.646866 4.293037 47 H 4.749841 6.847435 6.089764 4.777657 4.884270 48 H 3.329536 5.146541 4.746396 4.452171 4.767531 46 47 48 46 H 0.000000 47 H 1.770124 0.000000 48 H 1.768829 1.766914 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2399211 0.0708449 0.0656917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0623749306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3135.0225384339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.025417 0.000896 0.002064 Rot= 1.000000 0.000183 0.000458 -0.000570 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2396 1192. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1369 32. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.54945328 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020525 0.000219334 -0.000417579 2 9 0.000099977 0.000651617 0.000586855 3 9 -0.000716718 0.000228201 0.000454863 4 8 -0.000628523 -0.000418396 0.000117866 5 7 0.001692543 -0.000144790 0.000485515 6 7 0.000161928 -0.002175780 0.001114287 7 7 -0.001084929 0.000847268 -0.000583604 8 7 -0.000778855 -0.000611332 -0.000173081 9 7 -0.000419870 0.000236824 -0.000427070 10 6 -0.003761084 -0.000211239 -0.000640875 11 6 0.002157040 0.001300473 -0.000144974 12 6 0.001757554 0.000505002 -0.000083442 13 6 -0.000038110 -0.000050950 0.000263671 14 6 0.000286956 -0.000120580 0.000137159 15 6 -0.000050030 0.000026014 0.000185267 16 6 -0.000465042 -0.000326526 -0.000030930 17 6 0.000135945 0.000052454 -0.000120866 18 6 0.000506032 -0.000397358 0.000134092 19 6 0.000740390 -0.000441279 0.000831653 20 6 0.000279189 -0.000095285 0.000078141 21 6 0.000440132 -0.000284665 -0.000680102 22 6 0.000390864 -0.000094639 -0.000739547 23 6 -0.000016858 -0.000027033 0.000064807 24 6 -0.000683407 0.000220024 0.000581773 25 6 -0.000550262 0.000314375 0.000285386 26 6 0.000058833 -0.000901347 -0.000308038 27 6 -0.000182637 -0.000015515 0.000270169 28 6 0.000682417 -0.000025596 -0.000412107 29 6 -0.000012610 -0.000155430 0.000032964 30 6 0.000053934 -0.000252248 0.000198018 31 6 0.000197092 0.000177606 -0.000042736 32 1 -0.000346553 -0.000117773 -0.000038806 33 1 -0.000059738 0.000187917 -0.000469858 34 1 0.000347567 0.001040558 -0.000110229 35 1 0.000051974 0.000007668 0.000144100 36 1 0.000141250 -0.000006989 -0.000119174 37 1 -0.000136619 0.000153024 -0.000074450 38 1 0.000293209 -0.000134624 0.000033624 39 1 0.000013335 -0.000014605 0.000274537 40 1 -0.000178219 0.000102297 0.000017453 41 1 0.000107462 0.000078078 0.000210476 42 1 0.000121861 -0.000039657 0.000076424 43 1 -0.000062391 0.000044077 0.000100423 44 1 -0.000600435 0.000491519 -0.000621682 45 1 0.000205473 0.000198127 -0.000218499 46 1 -0.000170392 0.000078133 -0.000193598 47 1 -0.000194024 -0.000217886 -0.000060154 48 1 0.000234875 0.000120931 0.000031878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761084 RMS 0.000589494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002725284 RMS 0.000530087 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= 1.07D-04 DEPred=-1.37D-04 R=-7.82D-01 Trust test=-7.82D-01 RLast= 1.68D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00222 0.00364 0.00381 0.00661 0.00831 Eigenvalues --- 0.01197 0.01247 0.01306 0.01498 0.01697 Eigenvalues --- 0.01720 0.01731 0.01757 0.01787 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02223 0.02227 0.02227 0.02241 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02293 0.02297 Eigenvalues --- 0.02301 0.02317 0.02318 0.02392 0.02485 Eigenvalues --- 0.02540 0.02576 0.02701 0.04263 0.04536 Eigenvalues --- 0.05059 0.05169 0.05452 0.05624 0.05690 Eigenvalues --- 0.05909 0.06631 0.07197 0.09562 0.12714 Eigenvalues --- 0.15095 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16037 0.16789 Eigenvalues --- 0.17291 0.17897 0.19055 0.21984 0.22313 Eigenvalues --- 0.22373 0.22736 0.23348 0.23495 0.23693 Eigenvalues --- 0.23749 0.24522 0.24677 0.24947 0.24989 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26438 0.26595 0.28089 0.29505 0.29840 Eigenvalues --- 0.31140 0.32235 0.33400 0.34460 0.34903 Eigenvalues --- 0.34978 0.35023 0.35056 0.35207 0.35663 Eigenvalues --- 0.35845 0.35950 0.35960 0.35996 0.36003 Eigenvalues --- 0.36045 0.36220 0.36273 0.36327 0.36464 Eigenvalues --- 0.36936 0.39367 0.41354 0.42150 0.42926 Eigenvalues --- 0.43612 0.43823 0.44635 0.46074 0.46539 Eigenvalues --- 0.47130 0.47316 0.47470 0.47824 0.47943 Eigenvalues --- 0.48471 0.48838 0.49062 0.49642 0.52419 Eigenvalues --- 0.52650 0.53567 0.54499 0.56413 0.60211 Eigenvalues --- 0.63305 0.65456 1.28609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.93630279D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36362 0.32298 0.31340 Iteration 1 RMS(Cart)= 0.06073081 RMS(Int)= 0.00032547 Iteration 2 RMS(Cart)= 0.00096462 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27587 -0.00041 0.00106 -0.00156 -0.00050 3.27537 R2 3.23601 0.00043 0.00111 -0.00061 0.00050 3.23651 R3 2.56353 0.00049 0.00147 -0.00105 0.00041 2.56394 R4 2.53762 -0.00087 -0.00315 0.00260 -0.00055 2.53708 R5 2.65275 -0.00059 -0.00290 0.00240 -0.00050 2.65225 R6 1.83558 -0.00065 -0.00215 0.00193 -0.00022 1.83536 R7 2.54971 -0.00181 -0.00113 -0.00011 -0.00123 2.54848 R8 2.53775 0.00142 0.00294 -0.00185 0.00109 2.53884 R9 2.72442 -0.00106 -0.00346 0.00258 -0.00088 2.72353 R10 2.49179 -0.00003 -0.00032 0.00024 -0.00007 2.49172 R11 2.56349 -0.00005 -0.00006 -0.00004 -0.00011 2.56338 R12 2.49108 -0.00273 -0.00368 0.00197 -0.00170 2.48937 R13 2.45807 0.00005 -0.00067 0.00085 0.00019 2.45826 R14 2.60103 -0.00020 -0.00045 0.00035 -0.00010 2.60093 R15 2.19061 -0.00064 -0.00053 0.00035 -0.00019 2.19042 R16 2.03611 -0.00036 -0.00045 0.00006 -0.00040 2.03571 R17 2.03557 0.00029 0.00041 -0.00026 0.00015 2.03572 R18 2.92467 -0.00016 -0.00072 0.00108 0.00036 2.92503 R19 2.05256 0.00077 0.00113 -0.00050 0.00063 2.05319 R20 2.05467 -0.00025 0.00047 -0.00063 -0.00016 2.05451 R21 2.94939 0.00076 0.00063 0.00080 0.00142 2.95081 R22 2.86829 -0.00114 -0.00062 -0.00096 -0.00158 2.86671 R23 2.88951 0.00001 -0.00009 0.00016 0.00007 2.88958 R24 2.83378 -0.00010 -0.00085 0.00138 0.00053 2.83431 R25 2.05926 -0.00007 0.00066 -0.00053 0.00014 2.05939 R26 2.05657 -0.00022 -0.00032 0.00014 -0.00019 2.05638 R27 2.05648 0.00027 0.00048 -0.00017 0.00032 2.05679 R28 2.05716 0.00002 -0.00003 -0.00001 -0.00005 2.05711 R29 2.58335 0.00007 -0.00001 -0.00008 -0.00010 2.58325 R30 2.03388 -0.00017 -0.00025 0.00006 -0.00019 2.03369 R31 2.77011 0.00029 0.00011 0.00020 0.00031 2.77042 R32 2.69685 0.00055 0.00091 -0.00041 0.00050 2.69735 R33 2.64336 -0.00061 -0.00108 0.00058 -0.00050 2.64287 R34 2.64274 -0.00085 -0.00123 0.00056 -0.00068 2.64206 R35 2.60989 0.00030 0.00005 0.00018 0.00024 2.61013 R36 2.04231 0.00015 0.00052 -0.00037 0.00015 2.04246 R37 2.64365 -0.00081 -0.00099 0.00032 -0.00067 2.64298 R38 2.04130 -0.00002 0.00014 -0.00017 -0.00003 2.04128 R39 2.64124 -0.00059 -0.00084 0.00034 -0.00049 2.64075 R40 2.61189 0.00041 0.00021 0.00012 0.00033 2.61222 R41 2.04154 -0.00008 0.00006 -0.00015 -0.00009 2.04145 R42 2.04053 -0.00005 0.00011 -0.00013 -0.00002 2.04051 R43 2.62939 -0.00054 -0.00063 0.00012 -0.00051 2.62888 R44 2.62627 -0.00024 -0.00021 -0.00007 -0.00028 2.62599 R45 2.61275 -0.00012 0.00017 -0.00030 -0.00013 2.61263 R46 2.03725 0.00009 0.00005 0.00007 0.00012 2.03737 R47 2.61264 -0.00009 0.00007 -0.00014 -0.00007 2.61257 R48 2.62222 0.00014 -0.00012 0.00029 0.00016 2.62238 R49 2.04034 -0.00007 -0.00006 -0.00002 -0.00008 2.04026 R50 2.60879 -0.00037 -0.00050 0.00023 -0.00027 2.60852 R51 2.04058 0.00004 0.00015 -0.00011 0.00004 2.04062 A1 1.56198 -0.00027 -0.00077 0.00076 -0.00000 1.56198 A2 1.85761 -0.00032 0.00338 -0.00350 -0.00012 1.85749 A3 1.91339 0.00126 0.00104 0.00103 0.00207 1.91545 A4 2.12540 -0.00056 -0.00256 0.00112 -0.00143 2.12396 A5 2.24180 -0.00070 0.00148 -0.00214 -0.00066 2.24114 A6 1.78871 -0.00263 -0.00338 -0.00082 -0.00420 1.78450 A7 1.78829 -0.00162 -0.00193 -0.00106 -0.00300 1.78529 A8 1.95738 0.00042 0.00082 0.00030 0.00112 1.95850 A9 2.00721 0.00269 0.00382 0.00083 0.00465 2.01186 A10 2.12394 -0.00142 -0.00190 -0.00061 -0.00251 2.12143 A11 2.15200 -0.00128 -0.00192 -0.00022 -0.00214 2.14986 A12 1.92715 0.00030 0.00045 0.00003 0.00048 1.92763 A13 2.13659 0.00014 -0.00004 0.00068 0.00064 2.13723 A14 2.21933 -0.00044 -0.00037 -0.00073 -0.00110 2.21823 A15 1.97123 -0.00007 0.00104 -0.00051 0.00054 1.97177 A16 1.88428 -0.00022 0.00123 -0.00317 -0.00195 1.88234 A17 1.88079 0.00010 -0.00078 0.00113 0.00035 1.88114 A18 1.93252 -0.00037 -0.00373 0.00272 -0.00101 1.93152 A19 1.89553 0.00035 0.00082 0.00005 0.00087 1.89640 A20 1.89765 0.00023 0.00154 -0.00027 0.00127 1.89892 A21 1.91443 0.00024 0.00281 -0.00101 0.00179 1.91622 A22 1.92710 -0.00033 -0.00069 0.00342 0.00272 1.92982 A23 1.86678 0.00031 -0.00145 -0.00070 -0.00215 1.86462 A24 1.89962 0.00127 0.00180 0.00090 0.00270 1.90231 A25 1.94118 -0.00134 -0.00199 -0.00057 -0.00256 1.93861 A26 1.91483 -0.00018 -0.00055 -0.00201 -0.00256 1.91227 A27 1.94053 -0.00020 -0.00136 0.00134 -0.00002 1.94052 A28 1.91541 0.00141 0.00086 0.00468 0.00555 1.92096 A29 1.88119 -0.00052 -0.00022 -0.00246 -0.00268 1.87851 A30 1.91816 -0.00111 -0.00081 -0.00046 -0.00128 1.91689 A31 1.91243 0.00025 0.00096 -0.00229 -0.00133 1.91109 A32 1.89522 0.00021 0.00063 -0.00092 -0.00029 1.89494 A33 1.91718 0.00018 -0.00161 0.00160 -0.00001 1.91717 A34 1.92650 0.00023 0.00218 -0.00130 0.00088 1.92738 A35 1.92893 -0.00028 -0.00090 0.00024 -0.00066 1.92827 A36 1.89953 -0.00011 0.00072 -0.00065 0.00006 1.89959 A37 1.89703 -0.00008 -0.00128 0.00074 -0.00054 1.89649 A38 1.89407 0.00007 0.00088 -0.00063 0.00026 1.89433 A39 1.98551 0.00007 0.00001 -0.00056 -0.00056 1.98495 A40 2.14596 0.00030 -0.00161 0.00123 -0.00039 2.14557 A41 2.15170 -0.00038 0.00161 -0.00072 0.00087 2.15257 A42 1.92804 0.00038 0.00055 -0.00004 0.00051 1.92855 A43 2.10908 -0.00012 0.00094 -0.00106 -0.00011 2.10897 A44 2.24582 -0.00026 -0.00153 0.00111 -0.00042 2.24540 A45 1.99180 -0.00060 -0.00060 -0.00047 -0.00108 1.99072 A46 2.08506 0.00048 0.00007 0.00062 0.00069 2.08575 A47 2.20626 0.00012 0.00053 -0.00015 0.00039 2.20664 A48 2.11457 0.00014 0.00103 -0.00074 0.00029 2.11486 A49 2.09106 0.00033 0.00014 0.00030 0.00044 2.09151 A50 2.07755 -0.00047 -0.00117 0.00044 -0.00073 2.07682 A51 2.10731 0.00028 0.00060 -0.00019 0.00041 2.10772 A52 2.09753 -0.00029 -0.00123 0.00068 -0.00055 2.09698 A53 2.07823 0.00001 0.00061 -0.00048 0.00013 2.07835 A54 2.08932 0.00033 0.00137 -0.00085 0.00052 2.08984 A55 2.10039 0.00016 0.00128 -0.00077 0.00051 2.10090 A56 2.09344 -0.00050 -0.00265 0.00162 -0.00103 2.09241 A57 2.09271 0.00028 0.00094 -0.00047 0.00047 2.09318 A58 2.09473 0.00043 0.00177 -0.00114 0.00063 2.09537 A59 2.09574 -0.00071 -0.00270 0.00160 -0.00110 2.09464 A60 2.08926 0.00047 0.00195 -0.00119 0.00076 2.09002 A61 2.09349 -0.00050 -0.00256 0.00156 -0.00100 2.09249 A62 2.10042 0.00003 0.00062 -0.00037 0.00025 2.10067 A63 2.10716 0.00010 -0.00005 0.00018 0.00014 2.10730 A64 2.08188 -0.00025 -0.00173 0.00123 -0.00050 2.08138 A65 2.09412 0.00016 0.00178 -0.00141 0.00037 2.09448 A66 2.10373 -0.00008 -0.00141 0.00098 -0.00043 2.10330 A67 2.13557 -0.00047 0.00048 -0.00091 -0.00042 2.13514 A68 2.04383 0.00056 0.00097 -0.00010 0.00088 2.04472 A69 2.09017 -0.00025 0.00005 -0.00049 -0.00043 2.08974 A70 2.09015 -0.00001 -0.00133 0.00116 -0.00017 2.08998 A71 2.10286 0.00026 0.00126 -0.00067 0.00060 2.10346 A72 2.06943 0.00009 0.00119 -0.00107 0.00012 2.06955 A73 2.07443 -0.00002 -0.00006 0.00004 -0.00002 2.07441 A74 2.13932 -0.00007 -0.00113 0.00103 -0.00010 2.13922 A75 2.06314 0.00010 0.00092 -0.00070 0.00022 2.06336 A76 2.09867 -0.00016 -0.00190 0.00152 -0.00037 2.09830 A77 2.12137 0.00007 0.00096 -0.00082 0.00014 2.12152 A78 2.07745 -0.00006 -0.00002 -0.00005 -0.00007 2.07738 A79 2.12219 0.00015 0.00103 -0.00073 0.00030 2.12250 A80 2.08354 -0.00009 -0.00102 0.00078 -0.00024 2.08330 A81 2.07428 0.00001 0.00116 -0.00119 -0.00003 2.07425 A82 2.05626 0.00026 -0.00041 0.00091 0.00050 2.05676 A83 2.15245 -0.00028 -0.00080 0.00030 -0.00051 2.15194 A84 3.13979 0.00005 0.00060 -0.00148 -0.00088 3.13892 A85 3.14218 0.00007 0.00025 0.00268 0.00293 3.14511 D1 -0.00014 0.00010 -0.00063 0.00375 0.00312 0.00298 D2 3.13576 -0.00022 0.00053 -0.00659 -0.00606 3.12970 D3 0.00598 -0.00007 0.00041 -0.00249 -0.00208 0.00391 D4 -3.11380 -0.00003 0.00223 -0.00315 -0.00092 -3.11473 D5 1.20718 0.00042 -0.02995 0.02571 -0.00424 1.20294 D6 -0.88622 -0.00109 -0.03354 0.02309 -0.01045 -0.89667 D7 -2.96881 -0.00087 -0.03162 0.02402 -0.00760 -2.97641 D8 0.00577 0.00007 0.00056 -0.00031 0.00025 0.00602 D9 3.07603 -0.00004 0.00018 -0.00032 -0.00014 3.07589 D10 -0.00775 -0.00009 -0.00061 0.00003 -0.00058 -0.00833 D11 -3.13442 -0.00022 -0.00356 0.00178 -0.00177 -3.13619 D12 -3.07191 0.00001 0.00002 -0.00015 -0.00013 -3.07204 D13 0.08461 -0.00012 -0.00292 0.00160 -0.00132 0.08328 D14 -1.38379 -0.00045 -0.01466 0.01321 -0.00146 -1.38525 D15 2.75673 0.00022 -0.01149 0.01234 0.00085 2.75758 D16 0.70992 0.00001 -0.01353 0.01372 0.00019 0.71011 D17 1.67199 -0.00049 -0.01519 0.01338 -0.00182 1.67018 D18 -0.47067 0.00018 -0.01202 0.01251 0.00049 -0.47018 D19 -2.51749 -0.00003 -0.01406 0.01390 -0.00017 -2.51765 D20 -0.00213 -0.00005 -0.00038 0.00051 0.00013 -0.00199 D21 3.13069 0.00001 0.00001 0.00028 0.00029 3.13098 D22 -0.00231 0.00000 0.00003 -0.00049 -0.00046 -0.00277 D23 -3.13497 -0.00005 -0.00036 -0.00025 -0.00062 -3.13559 D24 0.00593 0.00004 0.00033 0.00026 0.00059 0.00651 D25 3.13172 0.00019 0.00345 -0.00158 0.00187 3.13359 D26 -0.00578 -0.00010 0.00067 -0.00392 -0.00325 -0.00902 D27 3.14154 0.00022 -0.00049 0.00646 0.00598 -3.13567 D28 0.01066 0.00004 -0.00035 0.00195 0.00160 0.01227 D29 3.14106 0.00006 -0.00021 0.00167 0.00147 -3.14066 D30 1.22961 0.00018 -0.00681 0.01141 0.00461 1.23422 D31 -2.94348 0.00070 -0.00480 0.01554 0.01074 -2.93274 D32 -0.83191 0.00046 -0.00556 0.01327 0.00771 -0.82421 D33 -2.93802 -0.00042 -0.00720 0.00893 0.00174 -2.93628 D34 -0.82793 0.00011 -0.00519 0.01306 0.00787 -0.82005 D35 1.28364 -0.00013 -0.00595 0.01079 0.00484 1.28848 D36 -0.85561 -0.00015 -0.00703 0.01027 0.00324 -0.85237 D37 1.25449 0.00038 -0.00503 0.01440 0.00937 1.26386 D38 -2.91713 0.00014 -0.00579 0.01213 0.00634 -2.91079 D39 -0.94381 -0.00015 -0.01862 -0.01831 -0.03693 -0.98074 D40 1.18206 -0.00073 -0.01996 -0.01481 -0.03477 1.14729 D41 -3.04012 -0.00000 -0.01885 -0.01474 -0.03359 -3.07371 D42 -3.04612 -0.00104 -0.02280 -0.01973 -0.04254 -3.08865 D43 -0.92024 -0.00163 -0.02414 -0.01624 -0.04038 -0.96062 D44 1.14076 -0.00090 -0.02304 -0.01616 -0.03920 1.10156 D45 1.10942 -0.00008 -0.02115 -0.01834 -0.03949 1.06993 D46 -3.04789 -0.00066 -0.02248 -0.01485 -0.03733 -3.08522 D47 -0.98688 0.00007 -0.02138 -0.01477 -0.03615 -1.02303 D48 0.06831 0.00031 0.00313 0.00557 0.00870 0.07702 D49 -3.08518 0.00064 0.00888 0.00343 0.01231 -3.07287 D50 2.15839 0.00003 0.00451 0.00357 0.00808 2.16647 D51 -0.99511 0.00035 0.01026 0.00143 0.01169 -0.98342 D52 -2.02218 0.00063 0.00511 0.00301 0.00812 -2.01406 D53 1.10751 0.00095 0.01086 0.00086 0.01173 1.11923 D54 1.01719 0.00044 -0.00315 0.00710 0.00394 1.02113 D55 3.11186 0.00056 -0.00192 0.00648 0.00456 3.11642 D56 -1.07591 0.00061 0.00002 0.00501 0.00503 -1.07088 D57 -1.10708 -0.00044 -0.00279 0.00060 -0.00219 -1.10927 D58 0.98758 -0.00033 -0.00156 -0.00001 -0.00156 0.98602 D59 3.08300 -0.00028 0.00038 -0.00148 -0.00110 3.08190 D60 3.09489 -0.00017 -0.00365 0.00341 -0.00024 3.09465 D61 -1.09363 -0.00005 -0.00242 0.00280 0.00038 -1.09325 D62 1.00179 -0.00000 -0.00048 0.00133 0.00085 1.00263 D63 2.32243 -0.00003 -0.00906 -0.00005 -0.00911 2.31331 D64 -0.82540 -0.00038 -0.00779 -0.01138 -0.01917 -0.84458 D65 -1.82156 -0.00009 -0.01072 0.00441 -0.00631 -1.82787 D66 1.31379 -0.00044 -0.00945 -0.00692 -0.01637 1.29742 D67 0.27015 -0.00033 -0.00966 0.00079 -0.00886 0.26129 D68 -2.87768 -0.00068 -0.00839 -0.01054 -0.01892 -2.89661 D69 -0.01057 0.00003 -0.00013 0.00090 0.00077 -0.00981 D70 -3.14005 0.00001 -0.00028 0.00119 0.00091 -3.13914 D71 3.10704 -0.00000 -0.00208 0.00159 -0.00050 3.10654 D72 -0.02244 -0.00003 -0.00223 0.00188 -0.00035 -0.02279 D73 2.89165 0.00002 -0.00586 0.00660 0.00075 2.89240 D74 -0.25019 0.00001 -0.00600 0.00658 0.00058 -0.24961 D75 -0.26264 0.00004 -0.00571 0.00629 0.00058 -0.26205 D76 2.87870 0.00003 -0.00585 0.00627 0.00042 2.87912 D77 3.13194 -0.00001 -0.00092 0.00072 -0.00019 3.13175 D78 -0.02646 -0.00004 -0.00277 0.00206 -0.00071 -0.02717 D79 -0.00940 -0.00000 -0.00077 0.00074 -0.00003 -0.00943 D80 3.11539 -0.00003 -0.00263 0.00208 -0.00055 3.11484 D81 -3.13557 0.00002 0.00114 -0.00075 0.00039 -3.13518 D82 -0.00133 0.00001 0.00104 -0.00086 0.00018 -0.00115 D83 0.00578 0.00002 0.00100 -0.00077 0.00023 0.00601 D84 3.14001 0.00001 0.00090 -0.00088 0.00002 3.14003 D85 0.00646 -0.00001 -0.00014 -0.00006 -0.00020 0.00626 D86 3.13924 -0.00002 -0.00062 0.00032 -0.00030 3.13895 D87 -3.11851 0.00002 0.00172 -0.00139 0.00033 -3.11819 D88 0.01427 0.00001 0.00123 -0.00101 0.00023 0.01450 D89 3.13926 0.00001 0.00081 -0.00069 0.00012 3.13938 D90 0.00017 0.00002 0.00084 -0.00061 0.00023 0.00040 D91 0.00644 0.00001 0.00127 -0.00106 0.00021 0.00666 D92 -3.13265 0.00002 0.00130 -0.00098 0.00033 -3.13232 D93 3.14036 0.00000 -0.00059 0.00066 0.00008 3.14043 D94 0.00217 -0.00001 -0.00107 0.00090 -0.00017 0.00200 D95 -0.00374 -0.00000 -0.00062 0.00059 -0.00004 -0.00378 D96 3.14126 -0.00002 -0.00111 0.00083 -0.00028 3.14098 D97 0.00071 -0.00001 -0.00030 0.00011 -0.00020 0.00052 D98 -3.13347 -0.00000 -0.00019 0.00021 0.00002 -3.13345 D99 3.13889 0.00000 0.00018 -0.00013 0.00005 3.13893 D100 0.00470 0.00001 0.00030 -0.00003 0.00026 0.00496 D101 3.13084 0.00007 0.00204 -0.00066 0.00139 3.13223 D102 -0.01320 0.00007 -0.00131 0.00172 0.00041 -0.01279 D103 0.00055 -0.00023 -0.00342 0.00139 -0.00203 -0.00149 D104 3.13969 -0.00023 -0.00676 0.00376 -0.00301 3.13668 D105 0.03169 0.00030 0.00115 -0.00038 0.00077 0.03246 D106 -3.13164 -0.00008 -0.00180 0.00065 -0.00115 -3.13279 D107 -3.12143 0.00061 0.00671 -0.00245 0.00426 -3.11717 D108 -0.00157 0.00023 0.00376 -0.00142 0.00234 0.00077 D109 3.14094 0.00010 0.00161 -0.00070 0.00091 -3.14133 D110 -0.00149 0.00007 0.00086 -0.00055 0.00032 -0.00117 D111 0.00182 0.00010 0.00499 -0.00309 0.00190 0.00371 D112 -3.14061 0.00007 0.00424 -0.00294 0.00130 -3.13931 D113 -3.13915 0.00008 0.00085 -0.00021 0.00063 -3.13852 D114 -0.00114 -0.00008 -0.00186 0.00083 -0.00103 -0.00217 D115 0.00327 0.00011 0.00160 -0.00036 0.00123 0.00451 D116 3.14128 -0.00005 -0.00111 0.00068 -0.00043 3.14085 D117 -0.00411 -0.00011 -0.00134 0.00037 -0.00097 -0.00508 D118 3.13512 -0.00023 -0.00304 0.00097 -0.00207 3.13305 D119 3.14112 0.00005 0.00142 -0.00070 0.00072 -3.14135 D120 -0.00284 -0.00007 -0.00028 -0.00010 -0.00038 -0.00322 D121 3.12348 -0.00043 -0.00428 0.00154 -0.00275 3.12074 D122 0.00341 -0.00006 -0.00138 0.00055 -0.00084 0.00258 D123 -0.01580 -0.00032 -0.00262 0.00096 -0.00167 -0.01747 D124 -3.13587 0.00006 0.00028 -0.00004 0.00024 -3.13563 Item Value Threshold Converged? Maximum Force 0.002725 0.000002 NO RMS Force 0.000530 0.000001 NO Maximum Displacement 0.220732 0.000006 NO RMS Displacement 0.060749 0.000004 NO Predicted change in Energy=-1.981565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903476 8.067300 6.691910 2 9 0 -1.723618 11.013356 3.032974 3 9 0 2.313314 9.208199 -0.083988 4 8 0 1.189540 8.331832 4.478337 5 7 0 1.082340 11.292728 4.982566 6 7 0 2.356696 11.089760 5.374407 7 7 0 2.180543 13.014326 4.203597 8 7 0 -0.468355 7.325701 6.515113 9 7 0 3.555472 3.999704 12.049728 10 6 0 2.971850 12.148132 4.884468 11 6 0 0.999119 12.437133 4.283714 12 6 0 0.048206 10.321579 5.236703 13 6 0 0.068806 9.141115 4.235729 14 6 0 -1.247874 8.316886 4.394747 15 6 0 -1.247062 7.092157 3.479223 16 6 0 -1.415751 7.885536 5.821393 17 6 0 -2.172723 7.344151 8.061708 18 6 0 -0.872720 7.017024 7.794000 19 6 0 2.807923 4.514814 11.329038 20 6 0 0.072333 6.379898 8.716082 21 6 0 -0.186410 6.317417 10.089063 22 6 0 0.704423 5.704887 10.948711 23 6 0 1.883170 5.146411 10.443982 24 6 0 2.156335 5.209692 9.074980 25 6 0 1.255691 5.821635 8.223394 26 6 0 0.187190 9.638892 2.807623 27 6 0 1.220629 9.195676 1.988571 28 6 0 1.306789 9.651297 0.686108 29 6 0 0.397109 10.542298 0.147649 30 6 0 -0.635869 10.994644 0.956392 31 6 0 -0.718766 10.536599 2.255909 32 1 0 4.027731 12.304120 5.030249 33 1 0 0.070017 12.799417 3.876284 34 1 0 1.034109 7.896299 5.332412 35 1 0 -2.079628 8.969013 4.129143 36 1 0 -2.734143 7.182315 8.965468 37 1 0 -1.083468 6.764692 10.493304 38 1 0 0.499408 5.662385 12.008422 39 1 0 3.067681 4.778167 8.687341 40 1 0 1.459034 5.866218 7.163861 41 1 0 1.949826 8.502116 2.375362 42 1 0 0.500975 10.873853 -0.874579 43 1 0 -1.372043 11.696891 0.594491 44 1 0 -0.907899 10.836550 5.202710 45 1 0 0.199745 9.929904 6.239512 46 1 0 -0.391032 6.460471 3.708002 47 1 0 -2.158188 6.513241 3.618295 48 1 0 -1.186337 7.396586 2.435848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843462 0.000000 3 F 8.627244 5.410256 0.000000 4 O 4.660758 4.214989 4.779717 0.000000 5 N 5.404810 3.428172 5.615206 3.005436 0.000000 6 N 6.208099 4.705009 5.773754 3.125918 1.348598 7 N 7.517447 4.540563 5.734773 4.794092 2.185575 8 N 2.551674 5.224919 7.404702 2.812361 4.526661 9 N 9.325748 12.584195 13.262671 9.038304 10.452242 10 C 7.378312 5.173313 5.810545 4.231515 2.076436 11 C 6.334437 3.317347 5.588377 4.114321 1.343497 12 C 3.988963 2.911072 5.888980 2.415959 1.441232 13 C 4.002544 2.857391 4.868498 1.403512 2.492881 14 C 2.842581 3.058056 5.790990 2.438893 3.825058 15 C 3.743790 3.975178 5.463551 2.910679 5.032987 16 C 1.733252 4.201585 7.108368 2.964882 4.307325 17 C 1.712685 6.241227 9.484280 5.012073 5.972253 18 C 2.538042 6.273919 8.775805 4.120105 5.477962 19 C 8.169651 11.471294 12.350291 8.007553 9.444335 20 C 3.974926 7.549311 9.511179 4.797571 6.252612 21 C 4.688837 8.614130 10.867208 6.118117 7.241530 22 C 6.059561 9.835350 11.686837 7.000137 8.183011 23 C 6.746971 10.116966 11.292533 6.798305 8.261090 24 C 6.280656 9.232680 9.994969 5.640176 7.409767 25 C 4.968614 7.922796 9.033270 4.508982 6.361279 26 C 5.206708 2.364555 3.614874 2.346145 2.875213 27 C 6.356326 3.614323 2.342993 2.635551 3.657972 28 C 7.503668 4.067721 1.342563 4.016931 4.604805 29 C 7.736073 3.611714 2.346342 4.926354 4.940558 30 C 6.826972 2.344300 3.601591 4.777738 4.387616 31 C 5.527069 1.356781 4.053798 3.666308 3.354158 32 H 8.291766 6.223600 6.219275 4.913146 3.114564 33 H 6.257982 2.668017 5.797671 4.644902 2.125740 34 H 4.169179 4.754841 5.717940 0.971232 3.414740 35 H 2.838941 2.346842 6.091439 3.348940 4.015722 36 H 2.445596 7.133900 10.558110 6.070505 6.879284 37 H 4.411327 8.609149 11.374883 6.618332 7.453996 38 H 6.754890 10.683323 12.731435 8.019003 9.022373 39 H 7.103158 9.685349 9.855480 5.819937 7.752835 40 H 4.909072 7.327108 8.026827 3.655669 5.860627 41 H 6.509700 4.498107 2.584392 2.242662 3.916320 42 H 8.758925 4.498582 2.585345 5.965710 5.900813 43 H 7.259321 2.556761 4.498419 5.741915 5.044061 44 H 3.724082 2.324739 6.401321 3.346279 2.053683 45 H 3.647456 3.892952 6.706317 2.575901 2.053333 46 H 4.218766 4.791681 5.407650 2.567803 5.210187 47 H 3.523871 4.558781 6.400314 3.905666 5.933444 48 H 4.638155 3.704896 4.677507 3.269746 5.178088 6 7 8 9 10 6 N 0.000000 7 N 2.259597 0.000000 8 N 4.842548 6.687318 0.000000 9 N 9.811518 12.029781 7.608246 0.000000 10 C 1.318562 1.356483 6.144091 10.866391 0.000000 11 C 2.201827 1.317320 5.767093 11.748878 2.082329 12 C 2.436841 3.586789 3.297946 9.933999 3.465265 13 C 3.213759 4.411601 2.963083 9.982462 4.229737 14 C 4.652042 5.818635 2.466992 10.015434 5.720519 15 C 5.706105 6.880790 3.142858 10.299571 6.733262 16 C 4.969729 6.469550 1.300854 8.865941 6.188585 17 C 6.462725 8.123227 2.301557 7.739629 7.722676 18 C 5.733301 7.627650 1.376352 6.842830 7.040907 19 C 8.882070 11.108881 6.465985 1.159121 9.991342 20 C 6.210307 8.295945 2.455841 5.376874 7.507396 21 C 7.174304 9.224411 3.724144 4.818473 8.429689 22 C 7.924628 10.055018 4.864076 3.499767 9.134094 23 C 7.826124 10.046637 5.070994 2.586495 9.006526 24 C 6.950510 9.200178 4.233133 3.502968 8.146619 25 C 6.089506 8.291497 2.855306 4.821749 7.356507 26 C 3.660623 4.161220 4.418832 11.338531 4.285312 27 C 4.042535 4.517727 5.180643 11.561856 4.491101 28 C 5.015140 4.944304 6.522027 12.889102 5.160702 29 C 5.608805 5.073684 7.186107 13.944185 5.625428 30 C 5.336979 4.749276 6.662475 13.768029 5.456734 31 C 4.414690 4.282360 5.339793 12.526731 4.809055 32 H 2.094151 2.144726 6.870536 10.883908 1.077250 33 H 3.224314 2.146541 6.100396 12.505541 3.140262 34 H 3.456762 5.364954 1.995435 8.164745 4.693994 35 H 5.072398 5.875300 3.315045 10.917145 6.016206 36 H 7.353945 8.991213 3.340449 7.694215 8.594898 37 H 7.532865 9.448391 4.064369 5.620266 8.768470 38 H 8.770181 10.853227 5.820621 3.479331 9.946286 39 H 7.163606 9.419411 4.869503 3.485626 8.293818 40 H 5.594045 7.770404 2.503156 5.634770 6.851765 41 H 3.981924 4.873983 4.936506 10.790884 4.542419 42 H 6.522280 5.761114 8.254485 14.953982 6.394969 43 H 6.092594 5.232795 7.414696 14.654336 6.121840 44 H 3.278899 3.908888 3.773813 10.655788 4.107795 45 H 2.597328 4.193110 2.702626 8.954708 3.800164 46 H 5.635356 7.057735 2.938448 9.550637 6.711373 47 H 6.664281 7.837810 3.450678 10.490608 7.724796 48 H 5.901504 6.783791 4.142574 11.245010 6.772256 11 12 13 14 15 11 C 0.000000 12 C 2.507588 0.000000 13 C 3.425131 1.547859 0.000000 14 C 4.694438 2.531305 1.561501 0.000000 15 C 5.853316 3.898156 2.549910 1.529100 0.000000 16 C 5.377089 2.901609 2.508927 1.499855 2.478642 17 C 7.090295 4.666717 4.784521 3.904889 4.681828 18 C 6.723353 4.278779 4.249650 3.658593 4.331637 19 C 10.755069 8.857263 8.900588 8.887611 9.203543 20 C 7.562733 5.257709 5.262879 4.916178 5.447275 21 C 8.518127 6.295534 6.503839 6.127791 6.739079 22 C 9.477983 7.373703 7.568077 7.320412 7.843855 23 C 9.585670 7.567377 7.602104 7.513227 7.879857 24 C 8.748216 6.731119 6.575121 6.568704 6.814638 25 C 7.704007 5.534242 5.322510 5.210820 5.512273 26 C 3.266226 2.527016 1.516998 2.515168 2.998997 27 C 3.977913 3.632161 2.525747 3.557452 3.568801 28 C 4.560518 4.768776 3.793771 4.696910 4.568681 29 C 4.589101 5.105774 4.333993 5.069149 5.070125 30 C 3.978069 4.386574 3.832256 4.400821 4.686964 31 C 3.267285 3.085387 2.547024 3.127572 3.693206 32 H 3.122098 4.450810 5.129225 6.643335 7.575862 33 H 1.077256 2.826818 3.675918 4.700928 5.870705 34 H 4.660490 2.619761 1.919399 2.502709 3.047079 35 H 4.640089 2.753870 2.157949 1.089784 2.153637 36 H 7.966755 5.612498 5.836425 4.938394 5.684930 37 H 8.664454 6.447013 6.792081 6.295135 7.023626 38 H 10.286789 8.232123 8.526531 8.250297 8.822791 39 H 9.073624 7.193994 6.917039 7.040803 7.148150 40 H 7.189137 5.055156 4.607780 4.582697 4.733121 41 H 4.475490 3.887657 2.721677 3.786490 3.664231 42 H 5.412945 6.152867 5.413354 6.112475 6.025981 43 H 4.447554 5.045664 4.676179 5.087416 5.435152 44 H 2.653891 1.086503 2.182545 2.667788 4.135930 45 H 3.278772 1.087198 2.157424 2.846152 4.214884 46 H 6.163153 4.175884 2.770523 2.156866 1.088189 47 H 6.745656 4.689441 3.499493 2.164413 1.088409 48 H 5.796374 4.233730 2.803273 2.165185 1.088575 16 17 18 19 20 16 C 0.000000 17 C 2.425925 0.000000 18 C 2.222695 1.367000 0.000000 19 C 7.715915 6.594500 5.683721 0.000000 20 C 3.586163 2.529479 1.466045 4.217764 0.000000 21 C 4.709913 3.018244 2.495553 3.708496 1.398545 22 C 5.961523 4.393170 3.763148 2.446556 2.416569 23 C 6.305078 5.191874 4.256351 1.427378 2.790386 24 C 5.523203 4.931874 3.752670 2.447080 2.416869 25 C 4.143175 3.754760 2.478602 3.709749 1.398119 26 C 3.837510 6.200035 5.732500 10.282944 6.748639 27 C 4.832959 7.199026 6.544589 10.567607 7.382859 28 C 6.074643 8.475222 7.887445 11.912550 8.758220 29 C 6.521980 8.914287 8.515087 12.929272 9.531480 30 C 5.826062 8.134711 7.913939 12.705892 9.055949 31 C 4.497399 6.783289 6.563654 11.446445 7.722554 32 H 7.055585 8.499215 7.720500 10.091381 8.020408 33 H 5.489734 7.232398 7.047931 11.474944 8.039520 34 H 2.498205 4.247080 3.235512 7.109177 3.830628 35 H 2.116215 4.256043 4.324126 9.775814 5.689856 36 H 3.481076 1.076182 2.205574 6.589122 2.929569 37 H 4.815958 2.726703 2.719251 4.572016 2.154636 38 H 6.847595 5.054223 4.634558 2.666031 3.396574 39 H 6.162026 5.868349 4.619231 2.667469 3.396833 40 H 3.760884 4.022446 2.675538 4.581976 2.143874 41 H 4.856172 7.118344 6.287599 9.838863 6.945036 42 H 7.578913 9.973197 9.586784 13.953052 10.600007 43 H 6.469068 8.680251 8.601361 13.575156 9.814117 44 H 3.057640 4.687270 4.615713 9.555291 5.759027 45 H 2.638955 3.954127 3.471524 7.875854 4.330378 46 H 2.747232 4.786446 4.151765 8.491119 5.030116 47 H 2.699639 4.520458 4.398038 9.386775 5.566008 48 H 3.428355 5.711917 5.380726 10.166000 6.485310 21 22 23 24 25 21 C 0.000000 22 C 1.381220 0.000000 23 C 2.404242 1.398603 0.000000 24 C 2.782782 2.421597 1.397422 0.000000 25 C 2.409601 2.782962 2.404302 1.382329 0.000000 26 C 8.011938 9.056557 9.020682 7.923075 6.711462 27 C 8.711034 9.629963 9.398376 8.184181 7.089316 28 C 10.087615 11.011722 10.763007 9.530098 8.454561 29 C 10.817663 11.838831 11.719149 10.546507 9.393587 30 C 10.270547 11.385268 11.426361 10.352465 9.118516 31 C 8.913091 10.046676 10.142422 9.118216 7.857495 32 H 8.898943 9.466913 9.227158 8.378119 7.739702 33 H 8.982244 10.037632 10.246496 9.433085 8.306181 34 H 5.158320 6.037698 5.866083 4.741737 3.565264 35 H 6.792340 8.056796 8.378140 7.519121 6.147620 36 H 2.915726 4.235538 5.258373 5.274468 4.280293 37 H 1.080823 2.127707 3.379676 3.863417 3.393157 38 H 2.140876 1.080197 2.151394 3.399326 3.863129 39 H 3.863058 3.399645 2.150454 1.080291 2.141817 40 H 3.386425 3.862713 3.384849 2.137670 1.079789 41 H 8.296843 9.103726 8.738868 7.467770 6.470415 42 H 11.892647 12.905416 12.760245 11.567915 10.433964 43 H 10.976856 12.141898 12.268564 11.245083 9.981171 44 H 6.694741 7.870837 8.224274 7.486357 6.241396 45 H 5.293224 6.346812 6.587358 5.843674 4.682807 46 H 6.385944 7.361983 7.229950 6.071078 4.848564 47 H 6.767356 7.910940 8.049273 7.077412 5.774065 48 H 7.793341 8.882885 8.866530 7.748163 6.476083 26 27 28 29 30 26 C 0.000000 27 C 1.391144 0.000000 28 C 2.398850 1.382543 0.000000 29 C 2.817032 2.424989 1.382512 0.000000 30 C 2.437733 2.783570 2.377299 1.387705 0.000000 31 C 1.389612 2.372930 2.711256 2.385366 1.380370 32 H 5.176221 5.176297 5.771704 6.334447 6.329312 33 H 3.338366 4.227803 4.649461 4.370846 3.504461 34 H 3.182524 3.592275 4.974185 5.855668 5.615880 35 H 2.708065 3.940193 4.877276 4.945882 4.031621 36 H 7.244862 8.268673 9.537967 9.942242 9.114928 37 H 8.303330 9.140516 10.498900 11.112830 10.442486 38 H 10.028200 10.649024 12.031545 12.825832 12.323522 39 H 8.154444 8.234046 9.532464 10.643473 10.589072 40 H 5.901479 6.158389 7.504084 8.498273 8.319978 41 H 2.141493 1.078128 2.141890 3.396466 3.861604 42 H 3.896434 3.395851 2.140029 1.079660 2.158578 43 H 3.400665 3.862834 3.371793 2.159317 1.079850 44 H 2.893103 4.189724 5.168110 5.229079 4.257958 45 H 3.444228 4.433034 5.669521 6.125747 5.453739 46 H 3.353711 3.610435 4.711242 5.473444 5.309427 47 H 3.990950 4.611709 5.518258 5.899850 5.430115 48 H 2.655698 3.038136 3.789590 4.199841 3.929100 31 32 33 34 35 31 C 0.000000 32 H 5.774974 0.000000 33 H 2.892774 4.152163 0.000000 34 H 4.416856 5.336850 5.204839 0.000000 35 H 2.796118 7.016748 4.399648 3.506269 0.000000 36 H 7.767313 9.351031 8.081767 5.282859 5.197184 37 H 9.067246 9.308844 9.029584 5.692053 6.808370 38 H 10.970570 10.259464 10.828355 7.060127 8.925707 39 H 9.426560 8.422351 9.822053 5.011359 8.052028 40 H 7.116407 7.252385 7.797870 2.766947 5.599908 41 H 3.357792 5.081471 4.924758 3.154314 4.419303 42 H 3.376605 7.025003 5.144338 6.904838 5.943497 43 H 2.129169 7.014430 3.750368 6.533143 4.520593 44 H 2.968059 5.152082 2.562923 3.526088 2.452180 45 H 4.132896 4.663978 3.719648 2.377928 3.251539 46 H 4.339446 7.444597 6.357918 2.594481 3.053113 47 H 4.485023 8.590313 6.674389 3.878376 2.509573 48 H 3.179730 7.615859 5.730957 3.683771 2.477447 36 37 38 39 40 36 H 0.000000 37 H 2.287666 0.000000 38 H 4.693145 2.452787 0.000000 39 H 6.286370 4.943665 4.290389 0.000000 40 H 4.749803 4.284479 4.942894 2.468318 0.000000 41 H 8.192127 8.838580 10.147099 7.413399 5.488037 42 H 10.996362 12.191161 13.897162 11.626508 9.518970 43 H 9.607808 11.063289 13.045896 11.535776 9.228670 44 H 5.554004 6.678416 8.664307 8.040641 5.844030 45 H 4.856725 5.455267 7.182050 6.384146 4.353592 46 H 5.801050 6.827323 8.386107 6.291793 3.964699 47 H 5.419562 6.963045 8.842002 7.484345 5.106268 48 H 6.713982 8.082850 9.873366 8.002122 5.629752 41 42 43 44 45 41 H 0.000000 42 H 4.276262 0.000000 43 H 4.940941 2.518680 0.000000 44 H 4.648663 6.238570 4.710764 0.000000 45 H 4.475825 7.182762 6.120378 1.767439 0.000000 46 H 3.379919 6.424458 6.170610 4.653103 4.335265 47 H 4.730357 6.802352 6.052408 4.771226 4.909604 48 H 3.325864 5.088943 4.681636 4.423393 4.775644 46 47 48 46 H 0.000000 47 H 1.770218 0.000000 48 H 1.768388 1.767193 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392193 0.0701894 0.0655159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4124671690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.3726571609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.036525 0.001563 -0.004078 Rot= 0.999999 -0.000206 -0.000452 0.000907 Ang= -0.12 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3001 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1368 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54962661 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000101947 0.000382735 -0.000116197 2 9 -0.000310159 0.000305748 0.000196960 3 9 -0.000531828 0.000202471 0.000321760 4 8 -0.000896783 -0.000027788 0.000408679 5 7 0.000322361 -0.000526123 0.000552804 6 7 0.000059451 -0.000649220 0.000234410 7 7 -0.000562521 -0.000066209 -0.000113042 8 7 -0.000048303 0.000338620 0.000080839 9 7 -0.000210455 0.000242494 -0.000301369 10 6 -0.001111032 0.000046314 -0.000226796 11 6 0.000882626 0.000856889 -0.000060374 12 6 0.000670355 0.000153592 -0.000194131 13 6 0.000097923 -0.000064322 0.000028579 14 6 0.000372698 0.000028380 0.000106306 15 6 0.000006280 -0.000071149 0.000131975 16 6 0.000083465 -0.000248684 -0.000243691 17 6 -0.000001164 -0.000061659 -0.000097359 18 6 0.000247216 -0.000086650 -0.000060485 19 6 0.000328966 -0.000437460 0.000570651 20 6 0.000149537 -0.000025793 0.000014615 21 6 0.000278433 -0.000201798 -0.000375875 22 6 0.000166842 -0.000004166 -0.000483725 23 6 0.000117141 0.000010126 0.000028331 24 6 -0.000485592 0.000187218 0.000327773 25 6 -0.000284166 0.000173929 0.000138348 26 6 0.000003312 -0.000173815 -0.000352468 27 6 -0.000124131 -0.000043684 0.000143077 28 6 0.000485830 -0.000072792 -0.000368124 29 6 0.000043070 -0.000131231 0.000039713 30 6 0.000015602 -0.000128638 0.000132592 31 6 0.000255185 0.000055171 -0.000206696 32 1 -0.000102625 -0.000032028 -0.000007751 33 1 0.000060615 0.000095082 -0.000163384 34 1 0.000284149 -0.000030344 -0.000368915 35 1 -0.000083093 0.000112611 -0.000046391 36 1 0.000042053 -0.000004059 -0.000067964 37 1 -0.000084055 0.000079419 -0.000023162 38 1 0.000170811 -0.000081353 0.000034003 39 1 0.000026892 -0.000017289 0.000153605 40 1 -0.000131927 0.000086624 -0.000051902 41 1 0.000032388 0.000094521 0.000109927 42 1 0.000081769 -0.000026428 0.000044580 43 1 -0.000038344 0.000034087 0.000050604 44 1 -0.000199650 0.000082570 -0.000248412 45 1 -0.000018024 -0.000251454 0.000232109 46 1 0.000060986 0.000064705 -0.000016058 47 1 -0.000069990 -0.000166245 0.000015974 48 1 0.000049832 -0.000002926 0.000096056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111032 RMS 0.000269722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125149 RMS 0.000218568 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-04 DEPred=-1.98D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.5227D-01 3.7742D-01 Trust test= 8.75D-01 RLast= 1.26D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00233 0.00379 0.00460 0.00616 0.00830 Eigenvalues --- 0.01193 0.01251 0.01393 0.01513 0.01705 Eigenvalues --- 0.01727 0.01743 0.01768 0.01796 0.01847 Eigenvalues --- 0.02058 0.02122 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02229 0.02248 0.02256 Eigenvalues --- 0.02263 0.02272 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02318 0.02321 0.02393 0.02488 Eigenvalues --- 0.02544 0.02576 0.02694 0.04348 0.04612 Eigenvalues --- 0.05096 0.05282 0.05453 0.05646 0.05701 Eigenvalues --- 0.05933 0.07027 0.07473 0.09667 0.12705 Eigenvalues --- 0.15629 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.16187 0.16795 Eigenvalues --- 0.17496 0.19046 0.20031 0.21998 0.22355 Eigenvalues --- 0.22460 0.22935 0.23377 0.23481 0.23729 Eigenvalues --- 0.23864 0.24507 0.24729 0.24949 0.24986 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25340 Eigenvalues --- 0.26085 0.27709 0.27963 0.29508 0.29903 Eigenvalues --- 0.31138 0.31797 0.33626 0.34741 0.34944 Eigenvalues --- 0.34980 0.35052 0.35169 0.35249 0.35841 Eigenvalues --- 0.35937 0.35950 0.35996 0.36003 0.36041 Eigenvalues --- 0.36128 0.36220 0.36299 0.36363 0.36486 Eigenvalues --- 0.37685 0.39823 0.41382 0.42170 0.42920 Eigenvalues --- 0.43570 0.43882 0.45066 0.46074 0.46723 Eigenvalues --- 0.47225 0.47334 0.47502 0.47848 0.47982 Eigenvalues --- 0.48485 0.48820 0.49031 0.49857 0.52588 Eigenvalues --- 0.53270 0.53513 0.54453 0.56909 0.60379 Eigenvalues --- 0.64067 0.65434 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.07959024D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48676 0.26096 0.31009 -0.05780 Iteration 1 RMS(Cart)= 0.01709529 RMS(Int)= 0.00003197 Iteration 2 RMS(Cart)= 0.00007886 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 -0.00009 0.00055 -0.00070 -0.00014 3.27523 R2 3.23651 0.00020 -0.00003 0.00044 0.00041 3.23692 R3 2.56394 0.00045 0.00010 0.00041 0.00050 2.56445 R4 2.53708 -0.00065 -0.00045 -0.00030 -0.00074 2.53634 R5 2.65225 -0.00045 -0.00040 -0.00025 -0.00065 2.65160 R6 1.83536 -0.00036 -0.00044 -0.00001 -0.00045 1.83492 R7 2.54848 -0.00053 0.00046 -0.00110 -0.00063 2.54785 R8 2.53884 0.00072 0.00005 0.00085 0.00090 2.53974 R9 2.72353 -0.00055 -0.00034 -0.00058 -0.00092 2.72261 R10 2.49172 -0.00000 -0.00003 -0.00001 -0.00004 2.49168 R11 2.56338 -0.00015 0.00005 -0.00022 -0.00017 2.56321 R12 2.48937 -0.00113 0.00013 -0.00137 -0.00124 2.48813 R13 2.45826 -0.00017 -0.00031 0.00017 -0.00013 2.45812 R14 2.60093 -0.00028 -0.00006 -0.00023 -0.00030 2.60063 R15 2.19042 -0.00043 -0.00002 -0.00018 -0.00020 2.19022 R16 2.03571 -0.00011 0.00013 -0.00035 -0.00021 2.03549 R17 2.03572 0.00004 0.00004 0.00006 0.00011 2.03582 R18 2.92503 -0.00022 -0.00051 0.00015 -0.00036 2.92467 R19 2.05319 0.00022 -0.00006 0.00050 0.00045 2.05364 R20 2.05451 0.00030 0.00019 0.00017 0.00036 2.05487 R21 2.95081 -0.00071 -0.00076 -0.00013 -0.00089 2.94991 R22 2.86671 -0.00007 0.00082 -0.00120 -0.00039 2.86633 R23 2.88958 0.00001 -0.00007 0.00009 0.00001 2.88959 R24 2.83431 -0.00057 -0.00066 -0.00009 -0.00075 2.83356 R25 2.05939 0.00014 0.00003 0.00018 0.00022 2.05961 R26 2.05638 0.00001 0.00002 -0.00006 -0.00004 2.05634 R27 2.05679 0.00015 -0.00007 0.00033 0.00026 2.05705 R28 2.05711 -0.00009 0.00003 -0.00015 -0.00012 2.05699 R29 2.58325 0.00013 0.00008 0.00002 0.00010 2.58336 R30 2.03369 -0.00008 0.00005 -0.00019 -0.00014 2.03355 R31 2.77042 0.00005 -0.00016 0.00028 0.00012 2.77054 R32 2.69735 0.00033 -0.00007 0.00055 0.00047 2.69783 R33 2.64287 -0.00035 0.00003 -0.00050 -0.00046 2.64240 R34 2.64206 -0.00052 0.00010 -0.00075 -0.00066 2.64141 R35 2.61013 0.00013 -0.00013 0.00028 0.00015 2.61028 R36 2.04246 0.00009 0.00004 0.00012 0.00016 2.04262 R37 2.64298 -0.00043 0.00016 -0.00072 -0.00056 2.64242 R38 2.04128 0.00000 0.00005 -0.00004 0.00001 2.04128 R39 2.64075 -0.00032 0.00009 -0.00051 -0.00042 2.64033 R40 2.61222 0.00020 -0.00015 0.00039 0.00024 2.61247 R41 2.04145 -0.00002 0.00007 -0.00011 -0.00004 2.04141 R42 2.04051 0.00003 0.00004 -0.00000 0.00003 2.04054 R43 2.62888 -0.00026 0.00016 -0.00052 -0.00035 2.62853 R44 2.62599 0.00011 0.00013 -0.00009 0.00005 2.62603 R45 2.61263 -0.00006 0.00012 -0.00019 -0.00007 2.61256 R46 2.03737 0.00000 -0.00006 0.00009 0.00002 2.03739 R47 2.61257 -0.00017 0.00006 -0.00022 -0.00016 2.61241 R48 2.62238 0.00007 -0.00013 0.00022 0.00008 2.62247 R49 2.04026 -0.00004 0.00003 -0.00010 -0.00007 2.04020 R50 2.60852 -0.00018 0.00004 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0.00554 D116 3.14085 -0.00001 -0.00012 -0.00032 -0.00043 3.14042 D117 -0.00508 -0.00003 -0.00001 -0.00084 -0.00086 -0.00593 D118 3.13305 -0.00005 0.00000 -0.00177 -0.00177 3.13128 D119 -3.14135 0.00002 -0.00005 0.00069 0.00064 -3.14071 D120 -0.00322 -0.00001 -0.00003 -0.00024 -0.00027 -0.00349 D121 3.12074 -0.00006 -0.00041 -0.00181 -0.00222 3.11851 D122 0.00258 -0.00002 0.00003 -0.00086 -0.00082 0.00175 D123 -0.01747 -0.00003 -0.00043 -0.00091 -0.00133 -0.01880 D124 -3.13563 0.00000 0.00002 0.00005 0.00007 -3.13556 Item Value Threshold Converged? Maximum Force 0.001125 0.000002 NO RMS Force 0.000219 0.000001 NO Maximum Displacement 0.065321 0.000006 NO RMS Displacement 0.017104 0.000004 NO Predicted change in Energy=-2.533580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.907430 8.063189 6.682179 2 9 0 -1.715144 11.030450 3.044683 3 9 0 2.296404 9.210939 -0.096691 4 8 0 1.184087 8.320229 4.463981 5 7 0 1.084937 11.273548 4.994190 6 7 0 2.355758 11.060454 5.390948 7 7 0 2.194582 12.995536 4.232346 8 7 0 -0.471060 7.324647 6.507993 9 7 0 3.567657 4.033117 12.052611 10 6 0 2.977015 12.119921 4.911236 11 6 0 1.010703 12.423635 4.302772 12 6 0 0.045164 10.306043 5.236159 13 6 0 0.064163 9.131976 4.227948 14 6 0 -1.251676 8.306877 4.384748 15 6 0 -1.246339 7.079542 3.472725 16 6 0 -1.420032 7.878606 5.811848 17 6 0 -2.175488 7.344175 8.053790 18 6 0 -0.874479 7.019396 7.787832 19 6 0 2.815079 4.541465 11.332526 20 6 0 0.072502 6.388462 8.712290 21 6 0 -0.185956 6.328843 10.085201 22 6 0 0.707133 5.722459 10.946990 23 6 0 1.888093 5.166909 10.445033 24 6 0 2.160702 5.227592 9.076029 25 6 0 1.258040 5.833524 8.222075 26 6 0 0.181341 9.638079 2.802889 27 6 0 1.209503 9.192833 1.978631 28 6 0 1.295987 9.656679 0.679134 29 6 0 0.391900 10.558357 0.149312 30 6 0 -0.634824 11.014171 0.964125 31 6 0 -0.718047 10.548111 2.260640 32 1 0 4.032841 12.269554 5.063110 33 1 0 0.085815 12.793108 3.892074 34 1 0 1.031479 7.880291 5.316037 35 1 0 -2.084020 8.957341 4.116454 36 1 0 -2.736536 7.184192 8.958027 37 1 0 -1.084748 6.774301 10.487825 38 1 0 0.502588 5.682348 12.006889 39 1 0 3.074075 4.798611 8.690405 40 1 0 1.461295 5.876177 7.162428 41 1 0 1.934719 8.491898 2.359598 42 1 0 0.496277 10.896230 -0.870755 43 1 0 -1.365530 11.725880 0.609617 44 1 0 -0.908408 10.826027 5.199849 45 1 0 0.189378 9.906638 6.237204 46 1 0 -0.388154 6.451743 3.704013 47 1 0 -2.155529 6.497453 3.612298 48 1 0 -1.185174 7.381458 2.428711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843300 0.000000 3 F 8.622662 5.410302 0.000000 4 O 4.661221 4.214883 4.778111 0.000000 5 N 5.393951 3.420545 5.624863 3.002174 0.000000 6 N 6.192901 4.698734 5.791236 3.121044 1.348263 7 N 7.507347 4.534100 5.751009 4.788867 2.185625 8 N 2.551800 5.222569 7.405323 2.812237 4.506279 9 N 9.327903 12.570338 13.267685 9.035931 10.411967 10 C 7.363423 5.165977 5.831359 4.225197 2.074412 11 C 6.326676 3.309681 5.597295 4.110230 1.343975 12 C 3.979847 2.902759 5.891233 2.415959 1.440744 13 C 3.999490 2.858365 4.867406 1.403166 2.493078 14 C 2.842374 3.070574 5.787011 2.437087 3.825221 15 C 3.745313 4.001583 5.462107 2.903250 5.033825 16 C 1.733176 4.204570 7.106183 2.965335 4.297566 17 C 1.712904 6.236320 9.482245 5.012599 5.952436 18 C 2.538673 6.268391 8.776278 4.120418 5.453582 19 C 8.171620 11.459414 12.357184 8.007253 9.406850 20 C 3.975683 7.540921 9.513688 4.797444 6.222006 21 C 4.689876 8.603046 10.869200 6.118885 7.209970 22 C 6.060751 9.822863 11.690088 7.000379 8.148200 23 C 6.748670 10.105919 11.298179 6.797944 8.224828 24 C 6.281488 9.223474 10.001213 5.638189 7.373755 25 C 4.969288 7.915380 9.038087 4.506933 6.327960 26 C 5.202852 2.365124 3.614348 2.345518 2.879765 27 C 6.352054 3.614811 2.342785 2.634208 3.665855 28 C 7.499631 4.068166 1.342171 4.015431 4.612864 29 C 7.732385 3.611880 2.345888 4.924748 4.946174 30 C 6.824160 2.344372 3.601260 4.776479 4.389337 31 C 5.524331 1.357047 4.053635 3.665553 3.353999 32 H 8.275400 6.216812 6.244508 4.906274 3.112380 33 H 6.254305 2.658662 5.799041 4.641112 2.126492 34 H 4.173104 4.756730 5.715617 0.970996 3.408906 35 H 2.839094 2.362740 6.083010 3.347717 4.022130 36 H 2.445674 7.127732 10.555856 6.071104 6.858462 37 H 4.412068 8.597241 11.375472 6.619985 7.425011 38 H 6.756417 10.669661 12.734417 8.019871 8.987692 39 H 7.104143 9.677118 9.863390 5.816916 7.716443 40 H 4.909116 7.322029 8.031989 3.651280 5.828766 41 H 6.504990 4.498342 2.584800 2.240836 3.924383 42 H 8.755464 4.498783 2.584538 5.963913 5.906477 43 H 7.257324 2.556443 4.498173 5.740655 5.043200 44 H 3.718422 2.310271 6.397864 3.346499 2.053289 45 H 3.631325 3.883599 6.711317 2.578848 2.053182 46 H 4.220543 4.812502 5.409748 2.557486 5.204264 47 H 3.527187 4.589573 6.398383 3.898834 5.934756 48 H 4.639279 3.738372 4.673975 3.261443 5.184925 6 7 8 9 10 6 N 0.000000 7 N 2.261167 0.000000 8 N 4.816113 6.666573 0.000000 9 N 9.758582 11.973589 7.608430 0.000000 10 C 1.318542 1.356390 6.118293 10.804837 0.000000 11 C 2.202627 1.316663 5.749635 11.704650 2.080590 12 C 2.435558 3.586225 3.282190 9.910680 3.462871 13 C 3.212943 4.412006 2.958294 9.974878 4.228404 14 C 4.648463 5.820949 2.466233 10.014346 5.718244 15 C 5.701083 6.885924 3.142289 10.299015 6.731378 16 C 4.955594 6.460901 1.300783 8.866338 6.175263 17 C 6.436897 8.101779 2.301075 7.741924 7.696212 18 C 5.701722 7.600977 1.376195 6.843886 7.008863 19 C 8.832357 11.057526 6.466911 1.159014 9.934393 20 C 6.170257 8.259936 2.455774 5.377872 7.465509 21 C 7.133334 9.185187 3.724155 4.819821 8.385158 22 C 7.879198 10.009825 4.864138 3.501267 9.083513 23 C 7.777940 9.998940 5.071659 2.586644 8.952822 24 C 6.902184 9.154418 4.233039 3.502333 8.094199 25 C 6.044921 8.251634 2.855051 4.821701 7.309947 26 C 3.667328 4.167614 4.416490 11.333142 4.291906 27 C 4.055345 4.528814 5.179723 11.561516 4.504677 28 C 5.029403 4.957898 6.521995 12.889566 5.177268 29 C 5.619928 5.085339 7.185708 13.941044 5.638902 30 C 5.342517 4.755273 6.661372 13.760468 5.463310 31 C 4.416968 4.284965 5.337764 12.517792 4.811417 32 H 2.093324 2.143924 6.842873 10.812420 1.077137 33 H 3.225113 2.145615 6.087463 12.468161 3.138616 34 H 3.445688 5.356577 1.996778 8.161763 4.682247 35 H 5.075338 5.884461 3.314633 10.916595 6.020603 36 H 7.326726 8.967703 3.339877 7.697310 8.566364 37 H 7.495755 9.412161 4.064303 5.622057 8.727652 38 H 8.725190 10.806900 5.820911 3.480905 9.895121 39 H 7.114287 9.372160 4.869473 3.483394 8.239728 40 H 5.551119 7.733586 2.502069 5.634494 6.808054 41 H 3.995477 4.884410 4.935527 10.793596 4.556291 42 H 6.534031 5.773471 8.254566 14.951558 6.409594 43 H 6.095236 5.235512 7.413620 14.644352 6.125103 44 H 3.278148 3.907861 3.763266 10.636688 4.105359 45 H 2.596275 4.193041 2.678840 8.929165 3.798386 46 H 5.622724 7.054849 2.937880 9.549727 6.701492 47 H 6.658549 7.844297 3.450613 10.491267 7.722848 48 H 5.903224 6.796596 4.141705 11.243676 6.777888 11 12 13 14 15 11 C 0.000000 12 C 2.507523 0.000000 13 C 3.425865 1.547670 0.000000 14 C 4.698167 2.530486 1.561028 0.000000 15 C 5.860251 3.897177 2.549562 1.529106 0.000000 16 C 5.370575 2.893211 2.506494 1.499458 2.477936 17 C 7.072684 4.652204 4.780098 3.904112 4.681827 18 C 6.701145 4.261317 4.244622 3.657986 4.331517 19 C 10.714561 8.835637 8.894681 8.887544 9.203989 20 C 7.533086 5.237526 5.257020 4.915423 5.447015 21 C 8.486163 6.275727 6.498271 6.127278 6.738902 22 C 9.441586 7.352621 7.561993 7.319779 7.843619 23 C 9.547631 7.545824 7.596092 7.512962 7.880096 24 C 8.711459 6.709007 6.568377 6.567681 6.814299 25 C 7.671485 5.512730 5.315843 5.209725 5.511878 26 C 3.270598 2.526959 1.516794 2.515534 3.005505 27 C 3.984875 3.634062 2.524864 3.554113 3.567840 28 C 4.568170 4.769979 3.792991 4.695117 4.572658 29 C 4.594932 5.104889 4.333272 5.070446 5.082426 30 C 3.980064 4.383389 3.831942 4.405747 4.706201 31 C 3.267486 3.081363 2.547075 3.133644 3.712036 32 H 3.120124 4.448245 5.127601 6.639962 7.572007 33 H 1.077311 2.827315 3.676569 4.707215 5.881779 34 H 4.655009 2.619823 1.919988 2.502413 3.037672 35 H 4.650507 2.757927 2.158152 1.089900 2.154582 36 H 7.947638 5.597867 5.831931 4.937622 5.685083 37 H 8.634858 6.428833 6.787097 6.294775 7.023596 38 H 10.249710 8.211613 8.520802 8.250008 8.822860 39 H 9.036029 7.172024 6.910221 7.039797 7.147923 40 H 7.158901 5.033850 4.600367 4.580832 4.732154 41 H 4.481995 3.890519 2.720186 3.780023 3.654166 42 H 5.418761 6.151928 5.412586 6.113951 6.039009 43 H 4.446654 5.040920 4.675968 5.094522 5.458942 44 H 2.653316 1.086739 2.181809 2.669895 4.139239 45 H 3.279005 1.087388 2.157055 2.840328 4.206672 46 H 6.162695 4.170236 2.768168 2.156524 1.088167 47 H 6.754361 4.688851 3.499538 2.165096 1.088546 48 H 5.810122 4.236589 2.803999 2.164926 1.088513 16 17 18 19 20 16 C 0.000000 17 C 2.425414 0.000000 18 C 2.222697 1.367055 0.000000 19 C 7.716901 6.596290 5.684878 0.000000 20 C 3.586189 2.529915 1.466108 4.218858 0.000000 21 C 4.710229 3.019232 2.495763 3.709010 1.398299 22 C 5.961835 4.394322 3.763485 2.446798 2.416651 23 C 6.305822 5.193382 4.257256 1.427630 2.791229 24 C 5.523080 4.932285 3.752644 2.447602 2.416713 25 C 4.142901 3.754930 2.478406 3.710618 1.397771 26 C 3.835880 6.195853 5.729041 10.279434 6.744840 27 C 4.830652 7.196059 6.543212 10.569222 7.382373 28 C 6.073142 8.472565 7.886682 11.915024 8.758410 29 C 6.521386 8.910848 8.513221 12.928227 9.529670 30 C 5.826555 8.130551 7.910666 12.700452 9.051605 31 C 4.497790 6.778637 6.559432 11.439488 7.716957 32 H 7.040941 8.470352 7.685704 10.025561 7.974211 33 H 5.486842 7.219712 7.030991 11.441102 8.015868 34 H 2.501148 4.250571 3.237837 7.108244 3.831413 35 H 2.116344 4.255971 4.324077 9.776136 5.689590 36 H 3.480493 1.076110 2.205396 6.591107 2.929893 37 H 4.816291 2.727452 2.719237 4.572497 2.154211 38 H 6.848252 5.055764 4.635133 2.665332 3.396757 39 H 6.161936 5.868823 4.619264 2.667209 3.396696 40 H 3.759765 4.021907 2.674681 4.583002 2.143188 41 H 4.852681 7.115820 6.286937 9.843495 6.946149 42 H 7.578620 9.970101 9.585402 13.952775 10.598787 43 H 6.470525 8.675890 8.597609 13.567390 9.808632 44 H 3.053456 4.676939 4.603177 9.537809 5.743815 45 H 2.623746 3.931767 3.445635 7.851222 4.303170 46 H 2.746576 4.786602 4.151664 8.491412 5.029816 47 H 2.699362 4.521525 4.398703 9.388011 5.566499 48 H 3.427525 5.711710 5.380315 10.165899 6.484686 21 22 23 24 25 21 C 0.000000 22 C 1.381300 0.000000 23 C 2.404423 1.398307 0.000000 24 C 2.781724 2.420382 1.397201 0.000000 25 C 2.408673 2.782264 2.404763 1.382458 0.000000 26 C 8.007372 9.051791 9.017024 7.919757 6.708316 27 C 8.710122 9.629504 9.399389 8.185413 7.089987 28 C 10.086859 11.011525 10.764822 9.532701 8.456590 29 C 10.814092 11.835333 11.717857 10.546657 9.393814 30 C 10.263908 11.378078 11.421173 10.349031 9.115914 31 C 8.905565 10.038463 10.135758 9.112884 7.853086 32 H 8.849389 9.409826 9.165839 8.318512 7.687722 33 H 8.956305 10.007595 10.215106 9.402956 8.280026 34 H 5.160820 6.038963 5.865393 4.738090 3.561692 35 H 6.792466 8.056750 8.378304 7.518383 6.146847 36 H 2.916780 4.236921 5.260021 5.274955 4.280487 37 H 1.080910 2.127920 3.379841 3.862438 3.392247 38 H 2.141246 1.080201 2.150511 3.397953 3.862432 39 H 3.861978 3.398247 2.149632 1.080269 2.142046 40 H 3.385402 3.862033 3.385368 2.138154 1.079808 41 H 8.298253 9.106045 8.742539 7.471092 6.472518 42 H 11.889467 12.902382 12.759675 11.569022 10.435077 43 H 10.968413 12.132529 12.261385 11.240204 9.977599 44 H 6.679316 7.854044 8.207191 7.469048 6.225145 45 H 5.267691 6.321195 6.561744 5.817088 4.655321 46 H 6.385574 7.361537 7.230038 6.070731 4.848199 47 H 6.768021 7.911583 8.050310 7.077764 5.774365 48 H 7.792835 8.882239 8.866263 7.747313 6.475219 26 27 28 29 30 26 C 0.000000 27 C 1.390958 0.000000 28 C 2.398566 1.382506 0.000000 29 C 2.816508 2.424775 1.382428 0.000000 30 C 2.437377 2.783529 2.377401 1.387750 0.000000 31 C 1.389637 2.373132 2.711484 2.385329 1.380250 32 H 5.183368 5.191479 5.791090 6.350594 6.337567 33 H 3.339110 4.229174 4.650235 4.369904 3.500974 34 H 3.182525 3.590646 4.972563 5.854582 5.615773 35 H 2.705682 3.933578 4.871210 4.942837 4.033347 36 H 7.240254 8.265460 9.534909 9.938085 9.109796 37 H 8.298339 9.138888 10.496971 11.107853 10.434547 38 H 10.023204 10.648437 12.030911 12.821460 12.315222 39 H 8.151761 8.236124 9.536398 10.645140 10.586998 40 H 5.898793 6.159169 7.506838 8.500011 8.319354 41 H 2.141161 1.078139 2.142114 3.396454 3.861574 42 H 3.895868 3.395474 2.139668 1.079625 2.158723 43 H 3.400318 3.862812 3.371957 2.159525 1.079878 44 H 2.888631 4.186779 5.163680 5.222104 4.248718 45 H 3.444808 4.436848 5.672671 6.126024 5.450807 46 H 3.359924 3.611514 4.717821 5.487136 5.327624 47 H 3.997453 4.610573 5.522419 5.913764 5.452165 48 H 2.664528 3.036137 3.793917 4.216100 3.955312 31 32 33 34 35 31 C 0.000000 32 H 5.778247 0.000000 33 H 2.889253 4.150234 0.000000 34 H 4.417415 5.323323 5.201703 0.000000 35 H 2.800085 7.020178 4.412668 3.507902 0.000000 36 H 7.761780 9.319643 8.067805 5.286453 5.197178 37 H 9.058845 9.263641 9.005564 5.696404 6.808713 38 H 10.961522 10.201472 10.797538 7.062449 8.926091 39 H 9.422252 8.360113 9.791101 5.005528 8.051212 40 H 7.113650 7.203835 7.773743 2.758691 5.598285 41 H 3.357823 5.097232 4.926188 3.151259 4.410605 42 H 3.376597 7.043014 5.143069 6.903529 5.940494 43 H 2.128908 7.019372 3.744315 6.533344 4.525365 44 H 2.958450 5.149602 2.562843 3.529026 2.459227 45 H 4.128918 4.661982 3.720493 2.379866 3.250705 46 H 4.355731 7.432312 6.361834 2.579677 3.053538 47 H 4.505681 8.585913 6.688584 3.869365 2.512038 48 H 3.205331 7.619790 5.748286 3.674103 2.477863 36 37 38 39 40 36 H 0.000000 37 H 2.288383 0.000000 38 H 4.695000 2.453478 0.000000 39 H 6.286957 4.942659 4.288660 0.000000 40 H 4.749407 4.283367 4.942216 2.469195 0.000000 41 H 8.189626 8.839422 10.149621 7.417386 5.489380 42 H 10.992509 12.186355 13.893103 11.629350 9.521775 43 H 9.602214 11.053323 13.035028 11.532401 9.227637 44 H 5.543366 6.664102 8.647782 8.023335 5.828226 45 H 4.834828 5.431640 7.157653 6.358586 4.326480 46 H 5.801383 6.827107 8.385890 6.291580 3.963884 47 H 5.420885 6.963912 8.843027 7.484784 5.105959 48 H 6.713985 8.082576 9.873045 8.001319 5.628298 41 42 43 44 45 41 H 0.000000 42 H 4.276108 0.000000 43 H 4.940922 2.519156 0.000000 44 H 4.647424 6.231396 4.699885 0.000000 45 H 4.481465 7.183074 6.115317 1.768195 0.000000 46 H 3.371265 6.439269 6.192501 4.652156 4.322835 47 H 4.719872 6.817556 6.080841 4.776209 4.900128 48 H 3.312338 5.105621 4.713346 4.429544 4.771848 46 47 48 46 H 0.000000 47 H 1.770343 0.000000 48 H 1.768051 1.767465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391867 0.0703844 0.0656407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.5598699650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.5200541130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.002143 -0.000144 0.002215 Rot= 1.000000 0.000069 -0.000092 -0.000012 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39639675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3128 413. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1797.54964463 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020368 0.000001680 -0.000061163 2 9 -0.000386944 -0.000110446 -0.000057384 3 9 -0.000265086 0.000117381 0.000164326 4 8 -0.000406806 -0.000078034 0.000286305 5 7 -0.000363890 -0.000550175 0.000146145 6 7 -0.000027671 0.000198008 -0.000157727 7 7 -0.000148296 -0.000310409 0.000158548 8 7 -0.000060182 -0.000036323 -0.000117584 9 7 -0.000187249 0.000071183 -0.000078508 10 6 0.000280565 0.000147488 -0.000047188 11 6 0.000093221 0.000313934 -0.000028500 12 6 0.000250072 0.000154412 0.000057674 13 6 0.000191079 0.000004483 0.000073479 14 6 0.000216351 0.000011557 0.000066467 15 6 -0.000035561 0.000004488 0.000034461 16 6 -0.000020730 -0.000035218 0.000022861 17 6 0.000029150 0.000092599 0.000055252 18 6 0.000060721 -0.000073086 -0.000051935 19 6 0.000306427 -0.000114511 0.000102671 20 6 0.000031893 0.000003179 -0.000008452 21 6 0.000117111 -0.000098289 -0.000104510 22 6 -0.000020106 0.000045707 -0.000242088 23 6 0.000004248 -0.000043800 0.000092444 24 6 -0.000218071 0.000091236 0.000083437 25 6 -0.000043490 0.000047466 0.000071809 26 6 0.000030047 0.000021338 -0.000103699 27 6 -0.000096388 -0.000111145 0.000003815 28 6 0.000256877 -0.000077564 -0.000254223 29 6 0.000012127 -0.000034107 0.000042273 30 6 0.000004155 -0.000040344 0.000059487 31 6 0.000190497 0.000052643 -0.000135832 32 1 0.000026663 0.000011878 0.000010463 33 1 0.000031294 0.000017435 -0.000022870 34 1 0.000114151 0.000131785 -0.000138089 35 1 -0.000088613 0.000192170 -0.000093080 36 1 0.000007104 0.000009560 -0.000010974 37 1 -0.000040936 0.000026373 0.000004001 38 1 0.000054587 -0.000031725 0.000025347 39 1 0.000024120 -0.000013872 0.000047976 40 1 -0.000039074 0.000021744 -0.000013847 41 1 0.000005012 0.000064879 0.000055993 42 1 0.000038854 -0.000015701 0.000011207 43 1 -0.000018309 0.000015261 0.000016677 44 1 0.000039672 -0.000043231 -0.000026195 45 1 0.000037567 -0.000051575 0.000058178 46 1 0.000004231 0.000040305 -0.000012233 47 1 -0.000014741 -0.000045204 0.000006519 48 1 0.000044715 0.000004586 0.000008266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550175 RMS 0.000128166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331724 RMS 0.000093713 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.80D-05 DEPred=-2.53D-05 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 4.2426D-01 1.3470D-01 Trust test= 7.11D-01 RLast= 4.49D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00380 0.00532 0.00730 0.00948 Eigenvalues --- 0.01176 0.01245 0.01398 0.01588 0.01716 Eigenvalues --- 0.01728 0.01750 0.01785 0.01845 0.01941 Eigenvalues --- 0.02094 0.02123 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02241 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02296 0.02297 Eigenvalues --- 0.02301 0.02317 0.02318 0.02394 0.02489 Eigenvalues --- 0.02544 0.02585 0.03185 0.04359 0.04770 Eigenvalues --- 0.05128 0.05250 0.05452 0.05637 0.05696 Eigenvalues --- 0.05931 0.07075 0.07401 0.09654 0.12683 Eigenvalues --- 0.15653 0.15827 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16052 0.16977 Eigenvalues --- 0.17319 0.19033 0.20867 0.21998 0.22339 Eigenvalues --- 0.22385 0.22909 0.23442 0.23498 0.23663 Eigenvalues --- 0.23812 0.24454 0.24580 0.24884 0.24951 Eigenvalues --- 0.24995 0.24997 0.24999 0.25000 0.25173 Eigenvalues --- 0.26640 0.27217 0.28864 0.29511 0.29992 Eigenvalues --- 0.31115 0.32095 0.33504 0.34832 0.34945 Eigenvalues --- 0.34981 0.35044 0.35087 0.35483 0.35830 Eigenvalues --- 0.35941 0.35950 0.35995 0.36004 0.36037 Eigenvalues --- 0.36139 0.36219 0.36311 0.36389 0.36477 Eigenvalues --- 0.38805 0.39488 0.41212 0.42173 0.42913 Eigenvalues --- 0.43607 0.43989 0.45068 0.45834 0.46079 Eigenvalues --- 0.47300 0.47313 0.47453 0.47891 0.47936 Eigenvalues --- 0.48420 0.48807 0.48881 0.49827 0.52664 Eigenvalues --- 0.53094 0.53530 0.54479 0.56652 0.59802 Eigenvalues --- 0.63508 0.65268 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.56212632D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76321 0.59171 -0.21571 -0.33518 0.19597 Iteration 1 RMS(Cart)= 0.01356173 RMS(Int)= 0.00003616 Iteration 2 RMS(Cart)= 0.00006654 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27523 -0.00004 -0.00020 -0.00028 -0.00048 3.27475 R2 3.23692 0.00006 0.00015 0.00013 0.00028 3.23720 R3 2.56445 0.00021 0.00010 0.00026 0.00036 2.56481 R4 2.53634 -0.00033 -0.00009 -0.00025 -0.00034 2.53600 R5 2.65160 -0.00024 -0.00010 -0.00018 -0.00028 2.65132 R6 1.83492 -0.00020 0.00006 -0.00023 -0.00017 1.83475 R7 2.54785 0.00012 -0.00044 0.00012 -0.00033 2.54752 R8 2.53974 0.00019 0.00034 0.00012 0.00046 2.54021 R9 2.72261 -0.00021 -0.00017 -0.00027 -0.00044 2.72217 R10 2.49168 0.00004 -0.00004 0.00010 0.00006 2.49174 R11 2.56321 -0.00013 -0.00001 -0.00027 -0.00028 2.56293 R12 2.48813 -0.00010 -0.00054 -0.00004 -0.00057 2.48756 R13 2.45812 -0.00011 0.00016 -0.00022 -0.00005 2.45807 R14 2.60063 -0.00008 0.00004 -0.00029 -0.00025 2.60038 R15 2.19022 -0.00020 -0.00004 -0.00012 -0.00016 2.19006 R16 2.03549 0.00003 -0.00015 0.00005 -0.00009 2.03540 R17 2.03582 -0.00001 -0.00000 0.00002 0.00002 2.03584 R18 2.92467 0.00001 0.00043 -0.00055 -0.00012 2.92455 R19 2.05364 -0.00005 0.00013 0.00002 0.00016 2.05380 R20 2.05487 0.00008 -0.00013 0.00039 0.00027 2.05513 R21 2.94991 -0.00022 0.00098 -0.00205 -0.00107 2.94885 R22 2.86633 0.00013 -0.00070 0.00051 -0.00019 2.86614 R23 2.88959 -0.00002 0.00005 -0.00006 -0.00001 2.88958 R24 2.83356 -0.00016 0.00062 -0.00128 -0.00066 2.83291 R25 2.05961 0.00020 0.00008 0.00026 0.00035 2.05996 R26 2.05634 -0.00002 -0.00006 0.00003 -0.00003 2.05630 R27 2.05705 0.00004 0.00009 0.00011 0.00021 2.05726 R28 2.05699 -0.00000 -0.00001 -0.00008 -0.00009 2.05690 R29 2.58336 0.00005 -0.00011 0.00025 0.00014 2.58350 R30 2.03355 -0.00001 -0.00006 -0.00004 -0.00010 2.03345 R31 2.77054 -0.00002 0.00012 -0.00002 0.00010 2.77064 R32 2.69783 0.00011 0.00013 0.00028 0.00041 2.69824 R33 2.64240 -0.00013 -0.00013 -0.00024 -0.00037 2.64204 R34 2.64141 -0.00015 -0.00016 -0.00038 -0.00055 2.64086 R35 2.61028 -0.00002 0.00008 0.00004 0.00012 2.61040 R36 2.04262 0.00005 0.00003 0.00009 0.00011 2.04274 R37 2.64242 -0.00011 -0.00019 -0.00028 -0.00046 2.64195 R38 2.04128 0.00002 -0.00002 0.00001 -0.00000 2.04128 R39 2.64033 -0.00011 -0.00014 -0.00022 -0.00036 2.63997 R40 2.61247 0.00002 0.00010 0.00012 0.00022 2.61268 R41 2.04141 0.00001 -0.00003 -0.00001 -0.00005 2.04137 R42 2.04054 0.00001 -0.00001 0.00002 0.00001 2.04055 R43 2.62853 -0.00005 -0.00018 -0.00009 -0.00027 2.62826 R44 2.62603 0.00013 -0.00017 0.00036 0.00019 2.62622 R45 2.61256 0.00002 -0.00005 -0.00003 -0.00008 2.61248 R46 2.03739 -0.00002 0.00006 -0.00006 -0.00000 2.03738 R47 2.61241 -0.00009 0.00000 -0.00025 -0.00024 2.61217 R48 2.62247 0.00001 0.00007 0.00006 0.00012 2.62259 R49 2.04020 -0.00001 -0.00002 -0.00005 -0.00007 2.04013 R50 2.60829 -0.00007 -0.00007 -0.00012 -0.00019 2.60810 R51 2.04067 0.00002 0.00001 0.00003 0.00004 2.04072 A1 1.56148 -0.00007 0.00023 -0.00064 -0.00040 1.56108 A2 1.85905 0.00009 -0.00020 0.00097 0.00077 1.85982 A3 1.91634 -0.00022 0.00079 -0.00039 0.00039 1.91673 A4 2.12314 0.00012 -0.00064 0.00056 -0.00008 2.12306 A5 2.24106 0.00011 -0.00013 -0.00017 -0.00030 2.24076 A6 1.78242 0.00022 -0.00155 0.00049 -0.00106 1.78136 A7 1.78391 0.00023 -0.00113 0.00042 -0.00071 1.78320 A8 1.95876 0.00001 0.00063 -0.00049 0.00014 1.95890 A9 2.01419 -0.00021 0.00172 -0.00050 0.00122 2.01541 A10 2.12019 0.00011 -0.00094 0.00026 -0.00068 2.11951 A11 2.14877 0.00010 -0.00078 0.00025 -0.00054 2.14823 A12 1.92788 -0.00001 0.00017 -0.00001 0.00016 1.92804 A13 2.13770 0.00004 0.00024 0.00036 0.00060 2.13830 A14 2.21752 -0.00003 -0.00041 -0.00033 -0.00074 2.21678 A15 1.97269 0.00010 0.00036 0.00036 0.00072 1.97341 A16 1.88213 -0.00001 -0.00065 0.00010 -0.00055 1.88158 A17 1.88132 -0.00003 -0.00030 0.00053 0.00024 1.88156 A18 1.93049 -0.00001 0.00020 -0.00039 -0.00020 1.93029 A19 1.89594 -0.00008 0.00004 -0.00075 -0.00071 1.89523 A20 1.89957 0.00003 0.00034 0.00019 0.00053 1.90010 A21 1.91673 -0.00023 0.00070 -0.00141 -0.00071 1.91602 A22 1.92848 0.00009 0.00205 -0.00285 -0.00080 1.92768 A23 1.86441 0.00007 -0.00143 0.00169 0.00026 1.86467 A24 1.90200 0.00006 0.00107 -0.00107 0.00000 1.90201 A25 1.93892 0.00030 -0.00062 0.00202 0.00140 1.94032 A26 1.91331 -0.00029 -0.00180 0.00163 -0.00016 1.91314 A27 1.94056 0.00005 0.00019 -0.00001 0.00017 1.94073 A28 1.91900 -0.00003 0.00355 -0.00483 -0.00128 1.91772 A29 1.87922 -0.00007 -0.00178 0.00173 -0.00004 1.87918 A30 1.91644 -0.00007 -0.00019 -0.00057 -0.00076 1.91568 A31 1.91227 0.00002 -0.00091 0.00170 0.00080 1.91306 A32 1.89547 0.00009 -0.00093 0.00210 0.00117 1.89664 A33 1.91671 -0.00004 -0.00002 -0.00019 -0.00021 1.91650 A34 1.92817 0.00005 0.00027 0.00028 0.00055 1.92872 A35 1.92797 -0.00001 -0.00019 -0.00003 -0.00022 1.92775 A36 1.89964 0.00000 0.00003 -0.00011 -0.00008 1.89956 A37 1.89607 -0.00001 -0.00013 -0.00022 -0.00035 1.89572 A38 1.89466 0.00001 0.00004 0.00026 0.00030 1.89496 A39 1.98526 0.00009 -0.00053 0.00089 0.00036 1.98562 A40 2.14583 0.00016 -0.00051 0.00141 0.00090 2.14673 A41 2.15205 -0.00025 0.00099 -0.00224 -0.00125 2.15080 A42 1.92902 0.00001 0.00009 0.00031 0.00040 1.92942 A43 2.10886 -0.00001 -0.00000 -0.00033 -0.00034 2.10852 A44 2.24508 -0.00000 -0.00011 0.00006 -0.00004 2.24503 A45 1.99019 -0.00003 -0.00042 -0.00008 -0.00050 1.98969 A46 2.08577 -0.00002 0.00030 -0.00024 0.00007 2.08584 A47 2.20716 0.00005 0.00012 0.00032 0.00044 2.20760 A48 2.11538 0.00005 0.00004 0.00032 0.00036 2.11574 A49 2.09157 0.00002 0.00017 -0.00003 0.00014 2.09171 A50 2.07623 -0.00007 -0.00020 -0.00029 -0.00050 2.07573 A51 2.10805 0.00004 0.00011 0.00016 0.00028 2.10833 A52 2.09653 -0.00003 -0.00015 -0.00013 -0.00028 2.09625 A53 2.07847 -0.00000 0.00003 -0.00004 -0.00000 2.07847 A54 2.09037 0.00009 0.00013 0.00028 0.00041 2.09078 A55 2.10139 0.00003 0.00012 0.00021 0.00033 2.10172 A56 2.09140 -0.00011 -0.00025 -0.00049 -0.00074 2.09065 A57 2.09358 0.00009 0.00014 0.00026 0.00039 2.09397 A58 2.09607 0.00007 0.00013 0.00032 0.00045 2.09652 A59 2.09354 -0.00017 -0.00026 -0.00058 -0.00085 2.09269 A60 2.09080 0.00011 0.00018 0.00040 0.00058 2.09138 A61 2.09150 -0.00011 -0.00024 -0.00048 -0.00072 2.09077 A62 2.10089 0.00000 0.00007 0.00008 0.00014 2.10103 A63 2.10735 0.00001 0.00005 0.00003 0.00008 2.10743 A64 2.08075 -0.00005 -0.00008 -0.00031 -0.00039 2.08036 A65 2.09507 0.00004 0.00003 0.00028 0.00031 2.09538 A66 2.10255 -0.00021 -0.00013 -0.00066 -0.00079 2.10175 A67 2.13544 0.00022 -0.00019 0.00070 0.00051 2.13596 A68 2.04519 -0.00001 0.00032 -0.00004 0.00028 2.04546 A69 2.08961 0.00004 -0.00017 0.00007 -0.00010 2.08951 A70 2.08970 -0.00007 -0.00004 -0.00014 -0.00018 2.08952 A71 2.10388 0.00003 0.00020 0.00006 0.00027 2.10414 A72 2.06978 0.00006 0.00001 0.00007 0.00008 2.06986 A73 2.07435 -0.00002 0.00001 -0.00010 -0.00009 2.07426 A74 2.13906 -0.00003 -0.00002 0.00003 0.00001 2.13906 A75 2.06355 0.00003 0.00006 -0.00002 0.00005 2.06360 A76 2.09787 -0.00005 -0.00008 -0.00008 -0.00016 2.09771 A77 2.12174 0.00002 0.00001 0.00010 0.00011 2.12186 A78 2.07742 0.00003 -0.00004 0.00012 0.00008 2.07750 A79 2.12274 0.00001 0.00009 -0.00000 0.00008 2.12283 A80 2.08301 -0.00004 -0.00004 -0.00012 -0.00016 2.08285 A81 2.07471 0.00017 -0.00012 0.00061 0.00049 2.07520 A82 2.05668 -0.00011 0.00029 -0.00041 -0.00012 2.05656 A83 2.15153 -0.00005 -0.00015 -0.00016 -0.00031 2.15122 A84 3.14198 -0.00014 -0.00177 -0.00025 -0.00203 3.13996 A85 3.14219 0.00006 0.00252 -0.00278 -0.00026 3.14194 D1 -0.00043 0.00003 0.00231 -0.00346 -0.00115 -0.00158 D2 3.13118 0.00003 -0.00321 0.00427 0.00106 3.13224 D3 0.00672 -0.00004 -0.00167 0.00242 0.00075 0.00747 D4 -3.11368 -0.00001 -0.00061 0.00047 -0.00014 -3.11382 D5 1.20068 -0.00015 -0.00052 0.00152 0.00099 1.20167 D6 -0.89803 -0.00013 -0.00360 0.00556 0.00195 -0.89608 D7 -2.97814 0.00012 -0.00173 0.00417 0.00244 -2.97571 D8 0.00647 -0.00001 -0.00025 0.00042 0.00017 0.00664 D9 3.07601 0.00002 -0.00006 0.00047 0.00041 3.07642 D10 -0.00859 0.00001 -0.00003 -0.00004 -0.00007 -0.00866 D11 -3.13787 0.00000 -0.00002 -0.00094 -0.00097 -3.13884 D12 -3.07190 -0.00002 -0.00021 -0.00013 -0.00034 -3.07224 D13 0.08200 -0.00002 -0.00020 -0.00103 -0.00124 0.08077 D14 -1.38465 0.00007 0.00031 0.00424 0.00455 -1.38010 D15 2.75903 0.00002 0.00028 0.00443 0.00472 2.76375 D16 0.71082 0.00001 0.00038 0.00388 0.00426 0.71508 D17 1.67040 0.00008 0.00057 0.00430 0.00486 1.67526 D18 -0.46910 0.00004 0.00054 0.00449 0.00503 -0.46407 D19 -2.51732 0.00002 0.00064 0.00394 0.00458 -2.51274 D20 -0.00253 0.00001 0.00045 -0.00068 -0.00023 -0.00276 D21 3.13107 -0.00001 0.00017 -0.00021 -0.00004 3.13103 D22 -0.00238 -0.00000 -0.00047 0.00066 0.00020 -0.00218 D23 -3.13583 0.00001 -0.00018 0.00018 0.00000 -3.13583 D24 0.00644 -0.00000 0.00027 -0.00035 -0.00007 0.00637 D25 3.13502 0.00001 0.00027 0.00062 0.00089 3.13591 D26 -0.00602 -0.00002 -0.00226 0.00348 0.00122 -0.00480 D27 -3.13759 -0.00002 0.00329 -0.00430 -0.00101 -3.13860 D28 0.01149 -0.00001 0.00093 -0.00157 -0.00064 0.01086 D29 -3.14109 0.00000 0.00070 -0.00066 0.00005 -3.14104 D30 1.22691 0.00002 -0.00159 -0.00044 -0.00203 1.22488 D31 -2.94158 0.00002 0.00204 -0.00549 -0.00345 -2.94502 D32 -0.83176 -0.00011 0.00011 -0.00288 -0.00276 -0.83452 D33 -2.94396 0.00006 -0.00204 -0.00035 -0.00238 -2.94634 D34 -0.82926 0.00007 0.00159 -0.00540 -0.00380 -0.83307 D35 1.28055 -0.00007 -0.00033 -0.00279 -0.00312 1.27743 D36 -0.86016 0.00004 -0.00147 -0.00082 -0.00229 -0.86246 D37 1.25454 0.00005 0.00216 -0.00587 -0.00371 1.25082 D38 -2.91883 -0.00008 0.00023 -0.00326 -0.00303 -2.92186 D39 -0.97057 -0.00006 -0.00481 -0.00197 -0.00678 -0.97735 D40 1.15559 -0.00013 -0.00251 -0.00599 -0.00850 1.14709 D41 -3.06545 -0.00008 -0.00268 -0.00515 -0.00783 -3.07327 D42 -3.07808 0.00013 -0.00763 0.00222 -0.00541 -3.08349 D43 -0.95192 0.00006 -0.00533 -0.00180 -0.00713 -0.95905 D44 1.11023 0.00011 -0.00550 -0.00095 -0.00646 1.10377 D45 1.07967 -0.00009 -0.00642 -0.00061 -0.00704 1.07264 D46 -3.07735 -0.00016 -0.00412 -0.00464 -0.00876 -3.08611 D47 -1.01520 -0.00011 -0.00429 -0.00379 -0.00808 -1.02329 D48 0.08278 -0.00013 -0.00372 -0.00651 -0.01023 0.07255 D49 -3.06389 -0.00021 -0.00410 -0.00642 -0.01052 -3.07440 D50 2.17290 -0.00020 -0.00411 -0.00603 -0.01013 2.16277 D51 -0.97377 -0.00028 -0.00449 -0.00593 -0.01042 -0.98419 D52 -2.00714 -0.00013 -0.00435 -0.00499 -0.00934 -2.01648 D53 1.12938 -0.00021 -0.00473 -0.00489 -0.00962 1.11976 D54 1.01741 -0.00002 0.00241 -0.00452 -0.00211 1.01530 D55 3.11298 -0.00002 0.00261 -0.00460 -0.00200 3.11098 D56 -1.07359 0.00002 0.00270 -0.00411 -0.00141 -1.07500 D57 -1.11023 0.00002 -0.00206 0.00197 -0.00009 -1.11033 D58 0.98533 0.00003 -0.00187 0.00189 0.00002 0.98535 D59 3.08195 0.00007 -0.00177 0.00238 0.00061 3.08255 D60 3.09258 -0.00006 -0.00026 -0.00129 -0.00155 3.09103 D61 -1.09504 -0.00005 -0.00006 -0.00137 -0.00144 -1.09648 D62 1.00158 -0.00001 0.00003 -0.00088 -0.00085 1.00073 D63 2.31095 -0.00005 -0.00351 -0.00026 -0.00377 2.30718 D64 -0.84158 -0.00005 -0.00956 0.00823 -0.00134 -0.84292 D65 -1.83178 -0.00005 -0.00106 -0.00384 -0.00490 -1.83668 D66 1.29888 -0.00005 -0.00711 0.00464 -0.00247 1.29641 D67 0.25886 -0.00001 -0.00284 -0.00083 -0.00367 0.25519 D68 -2.89366 -0.00001 -0.00890 0.00765 -0.00124 -2.89490 D69 -0.01160 0.00004 0.00081 -0.00105 -0.00024 -0.01185 D70 -3.14130 0.00002 0.00106 -0.00204 -0.00098 3.14091 D71 3.10669 0.00001 -0.00035 0.00108 0.00073 3.10743 D72 -0.02301 -0.00001 -0.00010 0.00010 -0.00000 -0.02301 D73 2.89333 0.00003 0.00011 0.00321 0.00332 2.89665 D74 -0.24831 0.00003 -0.00007 0.00369 0.00361 -0.24469 D75 -0.26074 0.00004 -0.00016 0.00424 0.00409 -0.25666 D76 2.88080 0.00004 -0.00034 0.00472 0.00438 2.88518 D77 3.13213 0.00000 -0.00019 0.00068 0.00049 3.13262 D78 -0.02743 -0.00000 -0.00029 0.00049 0.00019 -0.02723 D79 -0.00941 0.00000 -0.00001 0.00021 0.00019 -0.00922 D80 3.11421 -0.00000 -0.00011 0.00001 -0.00010 3.11411 D81 -3.13538 -0.00000 0.00024 -0.00058 -0.00034 -3.13572 D82 -0.00123 0.00000 0.00008 -0.00030 -0.00022 -0.00145 D83 0.00616 -0.00000 0.00006 -0.00011 -0.00005 0.00611 D84 3.14031 0.00000 -0.00009 0.00016 0.00007 3.14038 D85 0.00604 -0.00000 -0.00003 -0.00017 -0.00021 0.00584 D86 3.13858 -0.00000 -0.00006 -0.00020 -0.00026 3.13832 D87 -3.11777 0.00000 0.00007 0.00002 0.00009 -3.11768 D88 0.01477 0.00000 0.00004 -0.00001 0.00003 0.01480 D89 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D90 0.00065 0.00000 0.00004 0.00004 0.00008 0.00073 D91 0.00695 0.00000 0.00002 0.00003 0.00005 0.00700 D92 -3.13194 0.00000 0.00006 0.00007 0.00013 -3.13181 D93 3.14045 0.00000 0.00005 0.00010 0.00014 3.14060 D94 0.00170 -0.00000 0.00001 -0.00014 -0.00013 0.00157 D95 -0.00385 0.00000 0.00001 0.00006 0.00007 -0.00379 D96 3.14058 -0.00000 -0.00003 -0.00018 -0.00021 3.14037 D97 0.00039 -0.00000 -0.00006 -0.00002 -0.00008 0.00031 D98 -3.13370 -0.00000 0.00010 -0.00029 -0.00019 -3.13389 D99 3.13912 0.00000 -0.00002 0.00022 0.00020 3.13932 D100 0.00503 0.00000 0.00014 -0.00005 0.00008 0.00512 D101 3.13324 0.00000 0.00008 0.00025 0.00033 3.13358 D102 -0.01262 -0.00006 -0.00055 -0.00073 -0.00128 -0.01391 D103 -0.00353 0.00007 0.00044 0.00016 0.00060 -0.00293 D104 3.13379 0.00001 -0.00019 -0.00082 -0.00101 3.13277 D105 0.03304 -0.00017 -0.00059 -0.00216 -0.00275 0.03028 D106 -3.13363 0.00002 0.00011 0.00007 0.00018 -3.13345 D107 -3.11347 -0.00024 -0.00096 -0.00207 -0.00303 -3.11650 D108 0.00305 -0.00006 -0.00026 0.00016 -0.00010 0.00295 D109 -3.14041 -0.00003 -0.00012 -0.00005 -0.00016 -3.14057 D110 -0.00071 -0.00004 -0.00036 -0.00026 -0.00062 -0.00133 D111 0.00549 0.00004 0.00052 0.00095 0.00147 0.00696 D112 -3.13799 0.00003 0.00028 0.00074 0.00101 -3.13698 D113 -3.13795 -0.00003 -0.00018 -0.00019 -0.00036 -3.13831 D114 -0.00307 0.00001 -0.00020 -0.00018 -0.00038 -0.00346 D115 0.00554 -0.00003 0.00006 0.00003 0.00009 0.00564 D116 3.14042 0.00001 0.00004 0.00003 0.00007 3.14049 D117 -0.00593 0.00004 0.00012 0.00029 0.00041 -0.00552 D118 3.13128 0.00007 0.00014 0.00041 0.00055 3.13183 D119 -3.14071 0.00000 0.00014 0.00029 0.00043 -3.14028 D120 -0.00349 0.00004 0.00016 0.00041 0.00057 -0.00292 D121 3.11851 0.00018 0.00066 0.00183 0.00250 3.12101 D122 0.00175 -0.00000 -0.00002 -0.00039 -0.00041 0.00134 D123 -0.01880 0.00015 0.00065 0.00171 0.00236 -0.01644 D124 -3.13556 -0.00003 -0.00003 -0.00052 -0.00055 -3.13611 Item Value Threshold Converged? Maximum Force 0.000332 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.057306 0.000006 NO RMS Displacement 0.013563 0.000004 NO Predicted change in Energy=-1.264824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.908368 8.075094 6.691218 2 9 0 -1.731329 11.012210 3.022360 3 9 0 2.320788 9.206796 -0.075071 4 8 0 1.175384 8.326101 4.477492 5 7 0 1.080136 11.280079 4.996699 6 7 0 2.348820 11.062800 5.397414 7 7 0 2.196854 12.998771 4.237549 8 7 0 -0.475209 7.328176 6.507405 9 7 0 3.576026 4.022696 12.036005 10 6 0 2.973918 12.120682 4.919111 11 6 0 1.011410 12.430422 4.304664 12 6 0 0.036541 10.316343 5.235845 13 6 0 0.057722 9.138103 4.232659 14 6 0 -1.258793 8.315017 4.388746 15 6 0 -1.255108 7.087960 3.476350 16 6 0 -1.425200 7.885366 5.815294 17 6 0 -2.173584 7.351653 8.059162 18 6 0 -0.874552 7.022715 7.788328 19 6 0 2.823158 4.532563 11.317435 20 6 0 0.074221 6.388350 8.708672 21 6 0 -0.180665 6.324341 10.081856 22 6 0 0.714436 5.715228 10.939726 23 6 0 1.894013 5.160878 10.433889 24 6 0 2.162794 5.225909 9.064522 25 6 0 1.258302 5.834680 8.214345 26 6 0 0.180670 9.636064 2.805324 27 6 0 1.218410 9.193463 1.991957 28 6 0 1.311154 9.649499 0.690176 29 6 0 0.403844 10.540014 0.147478 30 6 0 -0.632965 10.992684 0.951310 31 6 0 -0.722210 10.535024 2.250306 32 1 0 4.029675 12.267174 5.074131 33 1 0 0.089316 12.802675 3.890185 34 1 0 1.018556 7.889226 5.330256 35 1 0 -2.090377 8.967174 4.121462 36 1 0 -2.731783 7.193154 8.965355 37 1 0 -1.078403 6.768874 10.488001 38 1 0 0.512788 5.671904 12.000053 39 1 0 3.075301 4.797992 8.675744 40 1 0 1.458962 5.880728 7.154340 41 1 0 1.946832 8.501849 2.383684 42 1 0 0.513459 10.871909 -0.873962 43 1 0 -1.367097 11.695555 0.586334 44 1 0 -0.915218 10.839190 5.191505 45 1 0 0.173584 9.919861 6.239211 46 1 0 -0.396654 6.460066 3.706297 47 1 0 -2.164164 6.505632 3.616653 48 1 0 -1.194754 7.390370 2.432483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844852 0.000000 3 F 8.625977 5.410476 0.000000 4 O 4.651948 4.216820 4.776338 0.000000 5 N 5.389943 3.445882 5.617880 3.000772 0.000000 6 N 6.183716 4.721341 5.778722 3.116525 1.348088 7 N 7.505090 4.566588 5.743964 4.789031 2.185697 8 N 2.551850 5.224508 7.394308 2.800153 4.507645 9 N 9.329311 12.580425 13.233619 9.022942 10.413976 10 C 7.355844 5.192853 5.818862 4.222392 2.073414 11 C 6.326862 3.343389 5.593595 4.111229 1.344219 12 C 3.976657 2.917038 5.886824 2.415186 1.440509 13 C 3.996522 2.859686 4.866490 1.403018 2.493421 14 C 2.842541 3.060253 5.790883 2.435819 3.825152 15 C 3.747410 3.979024 5.467091 2.905610 5.033755 16 C 1.732924 4.203730 7.104576 2.957533 4.297776 17 C 1.713051 6.242166 9.476638 4.999350 5.949614 18 C 2.539204 6.274120 8.764328 4.106420 5.453360 19 C 8.173237 11.468977 12.324367 7.993179 9.408443 20 C 3.976313 7.548127 9.494463 4.782292 6.222508 21 C 4.690620 8.614937 10.850298 6.103671 7.211641 22 C 6.061642 9.834860 11.666069 6.984956 8.149900 23 C 6.750045 10.114937 11.268977 6.783342 8.226181 24 C 6.282286 9.227848 9.970184 5.623789 7.373757 25 C 4.969961 7.918423 9.011907 4.492007 6.327508 26 C 5.203744 2.365718 3.614008 2.345550 2.883392 27 C 6.353275 3.615319 2.342652 2.632880 3.660815 28 C 7.503041 4.068509 1.341994 4.014172 4.610673 29 C 7.737384 3.612047 2.345564 4.923993 4.951769 30 C 6.829080 2.344362 3.601043 4.776479 4.402554 31 C 5.527408 1.357238 4.053566 3.666137 3.368417 32 H 8.265891 6.242906 6.229003 4.902551 3.111292 33 H 6.259547 2.696968 5.799402 4.643726 2.127064 34 H 4.160228 4.758285 5.713962 0.970908 3.407776 35 H 2.840521 2.349279 6.093167 3.347077 4.020910 36 H 2.445547 7.134794 10.550475 6.057263 6.854481 37 H 4.412544 8.612085 11.361182 6.605357 7.427291 38 H 6.757467 10.684283 12.711135 8.004544 8.990021 39 H 7.105071 9.678891 9.827695 5.803667 7.715795 40 H 4.909511 7.320063 8.004365 3.636727 5.826827 41 H 6.504609 4.498744 2.585008 2.238315 3.911212 42 H 8.761451 4.498899 2.584040 5.962998 5.912055 43 H 7.263116 2.556139 4.497985 5.740953 5.060918 44 H 3.723173 2.324040 6.393220 3.346050 2.052747 45 H 3.620208 3.894875 6.707392 2.578241 2.053257 46 H 4.222176 4.792822 5.406271 2.558932 5.203708 47 H 3.531289 4.566155 6.406239 3.899709 5.935095 48 H 4.641351 3.708583 4.684684 3.267294 5.184608 6 7 8 9 10 6 N 0.000000 7 N 2.261938 0.000000 8 N 4.811927 6.666919 0.000000 9 N 9.753973 11.970294 7.609476 0.000000 10 C 1.318573 1.356243 6.114513 10.797689 0.000000 11 C 2.202988 1.316359 5.752827 11.706440 2.079644 12 C 2.435146 3.585940 3.287536 9.918675 3.461812 13 C 3.210957 4.413691 2.955388 9.971863 4.227433 14 C 4.645707 5.822534 2.465071 10.013993 5.716661 15 C 5.698959 6.887173 3.138987 10.295794 6.730120 16 C 4.951155 6.461846 1.300754 8.867340 6.171975 17 C 6.427259 8.099098 2.300648 7.743078 7.687675 18 C 5.694636 7.599658 1.376061 6.844744 7.002313 19 C 8.826984 11.054127 6.467694 1.158929 9.926774 20 C 6.163498 8.257976 2.455753 5.378671 7.458461 21 C 7.127081 9.184581 3.724398 4.819647 8.378717 22 C 7.873053 10.008334 4.864394 3.500741 9.076504 23 C 7.772105 9.995945 5.072245 2.586774 8.945270 24 C 6.895765 9.149765 4.232899 3.503521 8.085805 25 C 6.038010 8.247423 2.854687 4.822884 7.301762 26 C 3.668157 4.174214 4.411567 11.324478 4.294608 27 C 4.045909 4.525528 5.170775 11.540281 4.496515 28 C 5.023172 4.958421 6.513047 12.865395 5.172563 29 C 5.622994 5.097946 7.178949 13.923909 5.645553 30 C 5.353858 4.778245 6.657604 13.753792 5.479546 31 C 4.428777 4.305824 5.335520 12.515796 4.826820 32 H 2.092917 2.143441 6.836809 10.800227 1.077087 33 H 3.225564 2.144955 6.094151 12.473956 3.137631 34 H 3.441756 5.356290 1.982874 8.152163 4.679498 35 H 5.072097 5.886220 3.314786 10.917691 6.018964 36 H 7.315524 8.963749 3.339443 7.698645 8.556147 37 H 7.489843 9.413133 4.064703 5.621523 8.722139 38 H 8.719382 10.806272 5.821388 3.479167 9.888561 39 H 7.107956 9.366003 4.869255 3.484705 8.230696 40 H 5.543691 7.727787 2.500930 5.636035 6.799145 41 H 3.975253 4.870486 4.924314 10.764961 4.536436 42 H 6.537213 5.786614 8.247429 14.931788 6.416618 43 H 6.111866 5.266070 7.411379 14.642479 6.148016 44 H 3.278162 3.906253 3.775238 10.652842 4.103876 45 H 2.597419 4.192846 2.685087 8.941811 3.798440 46 H 5.619846 7.054302 2.933597 9.544998 6.698824 47 H 6.656268 7.846326 3.447549 10.488099 7.721727 48 H 5.902074 6.798193 4.138430 11.239626 6.777684 11 12 13 14 15 11 C 0.000000 12 C 2.507349 0.000000 13 C 3.428421 1.547604 0.000000 14 C 4.700792 2.529974 1.560463 0.000000 15 C 5.862176 3.897003 2.549237 1.529101 0.000000 16 C 5.373695 2.895185 2.504623 1.499110 2.476984 17 C 7.073495 4.652436 4.776217 3.903443 4.681378 18 C 6.703436 4.265353 4.241082 3.657163 4.329230 19 C 10.716228 8.843250 8.891157 8.886845 9.200267 20 C 7.535266 5.243193 5.253199 4.914339 5.443690 21 C 8.490065 6.282283 6.495166 6.126716 6.735744 22 C 9.444897 7.359624 7.558577 7.319008 7.839992 23 C 9.549484 7.553058 7.592465 7.512159 7.876418 24 C 8.711310 6.715075 6.563801 6.566028 6.810062 25 C 7.671399 5.518103 5.311103 5.207979 5.507862 26 C 3.278198 2.528039 1.516696 2.514844 3.000761 27 C 3.983637 3.630493 2.524086 3.557078 3.571395 28 C 4.570328 4.767853 3.792335 4.697328 4.572740 29 C 4.607057 5.106507 4.332882 5.069845 5.074464 30 C 4.002005 4.388953 3.831941 4.401991 4.691456 31 C 3.289128 3.088198 2.547432 3.128782 3.697217 32 H 3.119079 4.447135 5.125970 6.637559 7.570079 33 H 1.077323 2.827621 3.680677 4.712222 5.885296 34 H 4.655572 2.619954 1.920316 2.500811 3.041142 35 H 4.652819 2.754248 2.157756 1.090083 2.155294 36 H 7.947484 5.597068 5.827742 4.936966 5.685140 37 H 8.640261 6.435276 6.784787 6.294761 7.021132 38 H 10.254033 8.219011 8.517865 8.249639 8.819534 39 H 9.034376 7.177684 6.905312 7.037910 7.143534 40 H 7.156776 5.037716 4.594582 4.578260 4.727705 41 H 4.472009 3.882837 2.718873 3.785659 3.666800 42 H 5.430938 6.153523 5.412150 6.113483 6.030864 43 H 4.474741 5.048800 4.676148 5.089017 5.440098 44 H 2.651490 1.086822 2.181673 2.670939 4.138721 45 H 3.278314 1.087530 2.156576 2.837507 4.206450 46 H 6.163265 4.171096 2.766839 2.156354 1.088150 47 H 6.757274 4.688966 3.499449 2.165571 1.088657 48 H 5.811570 4.235120 2.804265 2.164726 1.088463 16 17 18 19 20 16 C 0.000000 17 C 2.424844 0.000000 18 C 2.222665 1.367127 0.000000 19 C 7.717732 6.597806 5.685817 0.000000 20 C 3.586217 2.530305 1.466159 4.219744 0.000000 21 C 4.710543 3.019666 2.495892 3.709458 1.398105 22 C 5.962160 4.395020 3.763737 2.447053 2.416728 23 C 6.306460 5.194629 4.257979 1.427845 2.791900 24 C 5.523033 4.932922 3.752686 2.447943 2.416617 25 C 4.142698 3.755414 2.478303 3.711260 1.397482 26 C 3.834538 6.193856 5.724806 10.270564 6.738582 27 C 4.828841 7.190888 6.533801 10.548163 7.368317 28 C 6.071790 8.469088 7.877884 11.891502 8.744219 29 C 6.520483 8.910866 8.508130 12.911642 9.520452 30 C 5.825925 8.133398 7.909730 12.693876 9.048572 31 C 4.497112 6.781087 6.559665 11.437307 7.716197 32 H 7.035995 8.458912 7.676109 10.012928 7.963421 33 H 5.493608 7.225977 7.037933 11.446951 8.022569 34 H 2.491429 4.233871 3.221306 7.097188 3.815506 35 H 2.117035 4.257031 4.324934 9.777046 5.690194 36 H 3.479828 1.076055 2.205391 6.593056 2.930402 37 H 4.816743 2.727328 2.719233 4.572879 2.153916 38 H 6.848829 5.056558 4.635519 2.664934 3.396885 39 H 6.161863 5.869596 4.619333 2.666939 3.396587 40 H 3.758991 4.022153 2.674203 4.583660 2.142693 41 H 4.850423 7.107168 6.273613 9.815044 6.926689 42 H 7.577862 9.970612 9.580091 13.933850 10.588773 43 H 6.470157 8.681190 8.599229 13.565516 9.808985 44 H 3.061743 4.687202 4.616343 9.553849 5.758423 45 H 2.622019 3.926463 3.448449 7.863306 4.310415 46 H 2.745407 4.785377 4.148245 8.485981 5.024999 47 H 2.698844 4.522358 4.396970 9.384478 5.563522 48 H 3.426593 5.711315 5.377990 10.161351 6.481118 21 22 23 24 25 21 C 0.000000 22 C 1.381364 0.000000 23 C 2.404551 1.398062 0.000000 24 C 2.780886 2.419415 1.397011 0.000000 25 C 2.407902 2.781683 2.405101 1.382573 0.000000 26 C 8.002873 9.045792 9.008764 7.909224 6.698456 27 C 8.696881 9.613256 9.380000 8.164222 7.071148 28 C 10.074018 10.994901 10.743714 9.509106 8.436158 29 C 10.807655 11.825720 11.703246 10.528404 9.377879 30 C 10.264739 11.376972 11.415554 10.339060 9.106787 31 C 8.908215 10.039941 10.133958 9.107331 7.847638 32 H 8.838639 9.398086 9.153551 8.305894 7.675834 33 H 8.965406 10.015924 10.221256 9.406406 8.283589 34 H 5.144384 6.023696 5.852980 4.727290 3.549170 35 H 6.793957 8.057968 8.379140 7.518003 6.146370 36 H 2.917123 4.237786 5.261627 5.276056 4.281384 37 H 1.080970 2.128026 3.379917 3.861657 3.391522 38 H 2.141503 1.080200 2.149837 3.396878 3.861848 39 H 3.861115 3.397149 2.149000 1.080245 2.142217 40 H 3.384600 3.861458 3.385690 2.138448 1.079813 41 H 8.278263 9.082396 8.716116 7.443925 6.448603 42 H 11.882429 12.891664 12.743206 11.548640 10.417572 43 H 10.973718 12.136302 12.260146 11.233704 9.971415 44 H 6.696190 7.871011 8.222993 7.482202 6.237538 45 H 5.274388 6.329795 6.572908 5.828595 4.665455 46 H 6.380659 7.356072 7.224648 6.065022 4.842777 47 H 6.765055 7.908127 8.046855 7.073862 5.770808 48 H 7.789589 8.878305 8.861920 7.742219 6.470517 26 27 28 29 30 26 C 0.000000 27 C 1.390815 0.000000 28 C 2.398338 1.382463 0.000000 29 C 2.816217 2.424628 1.382299 0.000000 30 C 2.437168 2.783475 2.377381 1.387815 0.000000 31 C 1.389736 2.373296 2.711592 2.385353 1.380147 32 H 5.185081 5.181766 5.784603 6.356229 6.353124 33 H 3.348537 4.231375 4.655691 4.384794 3.526293 34 H 3.182574 3.589599 4.971370 5.853695 5.615527 35 H 2.708742 3.941329 4.879519 4.948486 4.034427 36 H 7.238520 8.260360 9.531923 9.939245 9.114076 37 H 8.296359 9.128897 10.488344 11.106079 10.439706 38 H 10.018378 10.633028 12.015489 12.813817 12.316581 39 H 8.139266 8.212260 9.508871 10.622562 10.573189 40 H 5.886469 6.138590 7.484043 8.480468 8.305771 41 H 2.140924 1.078137 2.142232 3.396402 3.861517 42 H 3.895538 3.395236 2.139423 1.079588 2.158819 43 H 3.400148 3.862782 3.371966 2.159653 1.079900 44 H 2.888311 4.183049 5.160819 5.222225 4.252349 45 H 3.445601 4.433789 5.670886 6.127546 5.455581 46 H 3.351420 3.608166 4.710211 5.472840 5.309466 47 H 3.994509 4.615829 5.525034 5.908136 5.438957 48 H 2.659688 3.044433 3.797220 4.206783 3.935244 31 32 33 34 35 31 C 0.000000 32 H 5.792646 0.000000 33 H 2.913764 4.149087 0.000000 34 H 4.417760 5.319668 5.203776 0.000000 35 H 2.798438 7.018020 4.417648 3.505512 0.000000 36 H 7.765202 9.306160 8.073580 5.269108 5.198255 37 H 9.064788 9.253851 9.016735 5.679327 6.810979 38 H 10.965068 10.189920 10.807275 7.046879 8.927904 39 H 9.413866 8.346922 9.792478 4.997821 8.050328 40 H 7.104191 7.191837 7.774574 2.748691 5.596634 41 H 3.357883 5.074881 4.921080 3.149491 4.419894 42 H 3.376599 7.049138 5.157989 6.902453 5.946616 43 H 2.128735 7.042175 3.776544 6.533320 4.523751 44 H 2.963177 5.148290 2.560820 3.530017 2.455694 45 H 4.134276 4.662267 3.719630 2.379843 3.243145 46 H 4.339491 7.428719 6.363857 2.585065 3.053957 47 H 4.492453 8.583894 6.693709 3.870461 2.513855 48 H 3.185174 7.619461 5.750372 3.680311 2.478125 36 37 38 39 40 36 H 0.000000 37 H 2.287385 0.000000 38 H 4.695831 2.453881 0.000000 39 H 6.288314 4.941853 4.287333 0.000000 40 H 4.750219 4.282560 4.941638 2.469724 0.000000 41 H 8.180496 8.822427 10.126186 7.387964 5.465113 42 H 10.994408 12.184545 13.884536 11.603981 9.500500 43 H 9.609473 11.063387 13.041906 11.521710 9.216156 44 H 5.552966 6.681840 8.665817 8.034938 5.837448 45 H 4.827830 5.435845 7.165717 6.371043 4.336387 46 H 5.800684 6.822877 8.380613 6.285885 3.958275 47 H 5.422499 6.961580 8.839829 7.480803 5.102232 48 H 6.714147 8.080295 9.869510 7.995755 5.622914 41 42 43 44 45 41 H 0.000000 42 H 4.275980 0.000000 43 H 4.940886 2.519395 0.000000 44 H 4.640944 6.231539 4.705863 0.000000 45 H 4.474401 7.184647 6.122239 1.768713 0.000000 46 H 3.377886 6.424286 6.171408 4.653115 4.325622 47 H 4.733432 6.811730 6.062462 4.777002 4.898962 48 H 3.332767 5.096242 4.687492 4.425460 4.770938 46 47 48 46 H 0.000000 47 H 1.770368 0.000000 48 H 1.767777 1.767703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2385060 0.0704973 0.0657205 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7652806445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7254674833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.003650 0.000358 -0.001184 Rot= 1.000000 -0.000053 0.000053 -0.000054 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3044 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1340 258. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54964220 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000053364 -0.000172722 0.000005243 2 9 0.000134320 0.000131577 0.000095835 3 9 -0.000127703 0.000069727 0.000079661 4 8 -0.000071963 0.000158698 -0.000242276 5 7 -0.000669699 -0.000542631 -0.000069905 6 7 -0.000088355 0.000644629 -0.000321853 7 7 -0.000016731 -0.000427796 0.000256263 8 7 -0.000177014 -0.000207859 0.000151007 9 7 -0.000026702 -0.000032621 -0.000025210 10 6 0.001014459 0.000138009 0.000097262 11 6 -0.000231576 0.000028452 -0.000044546 12 6 0.000002686 0.000150050 -0.000083720 13 6 0.000383959 -0.000198300 0.000099001 14 6 -0.000089780 -0.000010909 0.000052140 15 6 -0.000049360 -0.000017070 -0.000040356 16 6 -0.000014822 0.000188256 -0.000015168 17 6 0.000049623 0.000102213 0.000157337 18 6 -0.000122863 0.000007466 0.000052189 19 6 -0.000016477 0.000091240 0.000000009 20 6 -0.000067137 0.000042691 -0.000024543 21 6 0.000008256 -0.000036907 0.000124314 22 6 -0.000172579 0.000093134 -0.000022094 23 6 0.000105505 -0.000095517 -0.000003273 24 6 -0.000059301 0.000050779 -0.000112234 25 6 0.000159824 -0.000059449 -0.000013854 26 6 0.000002515 0.000214235 0.000024070 27 6 0.000055460 0.000026042 0.000012769 28 6 0.000190487 -0.000117684 -0.000219791 29 6 -0.000047459 0.000062930 0.000058239 30 6 0.000023639 0.000008000 -0.000035493 31 6 -0.000002046 0.000015325 0.000038227 32 1 0.000088510 0.000029077 0.000015190 33 1 -0.000146090 -0.000125250 -0.000060366 34 1 0.000034891 -0.000029907 0.000010987 35 1 -0.000020779 -0.000118699 -0.000002494 36 1 -0.000019155 -0.000002944 0.000023309 37 1 0.000001109 -0.000022390 0.000032299 38 1 -0.000030050 0.000005344 0.000021768 39 1 0.000026459 -0.000010803 -0.000036130 40 1 0.000023559 -0.000022825 -0.000010518 41 1 -0.000042085 0.000023061 0.000013697 42 1 0.000018910 -0.000006623 -0.000018220 43 1 -0.000008316 -0.000001455 0.000006661 44 1 -0.000078448 -0.000091096 -0.000056176 45 1 -0.000038811 0.000023457 0.000032809 46 1 0.000034550 0.000037640 0.000023746 47 1 0.000034226 0.000029616 0.000003369 48 1 -0.000011011 -0.000020186 -0.000029178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014459 RMS 0.000159643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706096 RMS 0.000141187 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.43D-06 DEPred=-1.26D-05 R=-1.92D-01 Trust test=-1.92D-01 RLast= 3.93D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00378 0.00504 0.00786 0.01066 Eigenvalues --- 0.01163 0.01261 0.01400 0.01608 0.01724 Eigenvalues --- 0.01728 0.01759 0.01787 0.01845 0.01966 Eigenvalues --- 0.02114 0.02125 0.02129 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02237 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02298 Eigenvalues --- 0.02302 0.02316 0.02318 0.02396 0.02489 Eigenvalues --- 0.02542 0.02584 0.03377 0.04449 0.04921 Eigenvalues --- 0.05110 0.05438 0.05506 0.05632 0.05698 Eigenvalues --- 0.05950 0.07115 0.08063 0.09646 0.12800 Eigenvalues --- 0.15664 0.15823 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16019 0.16096 0.17177 Eigenvalues --- 0.18742 0.19457 0.21426 0.21991 0.22363 Eigenvalues --- 0.22447 0.22843 0.23269 0.23495 0.23547 Eigenvalues --- 0.23765 0.24281 0.24585 0.24939 0.24984 Eigenvalues --- 0.24997 0.24999 0.25000 0.25135 0.26117 Eigenvalues --- 0.26648 0.28414 0.29509 0.29863 0.30884 Eigenvalues --- 0.31106 0.33487 0.34738 0.34834 0.34962 Eigenvalues --- 0.35008 0.35062 0.35241 0.35427 0.35833 Eigenvalues --- 0.35949 0.35972 0.35996 0.36007 0.36038 Eigenvalues --- 0.36218 0.36249 0.36368 0.36475 0.37086 Eigenvalues --- 0.38191 0.39822 0.41224 0.42175 0.42909 Eigenvalues --- 0.43587 0.44010 0.45123 0.45924 0.46084 Eigenvalues --- 0.47296 0.47324 0.47459 0.47880 0.47932 Eigenvalues --- 0.48390 0.48872 0.48968 0.49973 0.52893 Eigenvalues --- 0.53160 0.53516 0.54520 0.56679 0.59866 Eigenvalues --- 0.64165 0.65272 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.28266474D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27772 0.62065 0.29460 -0.06355 -0.22239 RFO-DIIS coefs: 0.09297 Iteration 1 RMS(Cart)= 0.00944167 RMS(Int)= 0.00001696 Iteration 2 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27475 0.00007 0.00015 0.00010 0.00025 3.27500 R2 3.23720 -0.00001 -0.00019 0.00015 -0.00004 3.23716 R3 2.56481 0.00000 -0.00030 0.00030 0.00001 2.56482 R4 2.53600 -0.00016 0.00040 -0.00060 -0.00019 2.53581 R5 2.65132 -0.00014 0.00034 -0.00054 -0.00020 2.65112 R6 1.83475 0.00002 0.00030 -0.00042 -0.00012 1.83463 R7 2.54752 0.00040 0.00005 0.00027 0.00033 2.54784 R8 2.54021 -0.00017 -0.00033 0.00026 -0.00007 2.54013 R9 2.72217 -0.00019 0.00045 -0.00064 -0.00019 2.72198 R10 2.49174 0.00007 -0.00004 0.00005 0.00001 2.49175 R11 2.56293 -0.00001 0.00019 -0.00015 0.00004 2.56297 R12 2.48756 0.00037 0.00035 -0.00015 0.00020 2.48776 R13 2.45807 0.00005 0.00018 -0.00023 -0.00005 2.45802 R14 2.60038 0.00009 0.00023 -0.00016 0.00007 2.60044 R15 2.19006 -0.00002 0.00013 -0.00012 0.00000 2.19006 R16 2.03540 0.00009 0.00001 0.00009 0.00010 2.03550 R17 2.03584 0.00011 -0.00004 0.00011 0.00007 2.03591 R18 2.92455 -0.00029 0.00037 -0.00063 -0.00025 2.92430 R19 2.05380 0.00003 -0.00011 0.00007 -0.00004 2.05376 R20 2.05513 0.00002 -0.00029 0.00028 -0.00001 2.05513 R21 2.94885 0.00043 0.00125 -0.00079 0.00046 2.94931 R22 2.86614 0.00010 -0.00022 0.00051 0.00028 2.86642 R23 2.88958 0.00000 0.00004 -0.00006 -0.00002 2.88956 R24 2.83291 0.00035 0.00087 -0.00062 0.00024 2.83315 R25 2.05996 -0.00005 -0.00024 0.00023 -0.00001 2.05995 R26 2.05630 0.00001 0.00001 -0.00001 -0.00000 2.05630 R27 2.05726 -0.00004 -0.00013 0.00006 -0.00007 2.05719 R28 2.05690 0.00002 0.00006 -0.00001 0.00004 2.05694 R29 2.58350 -0.00009 -0.00016 0.00011 -0.00005 2.58344 R30 2.03345 0.00003 0.00006 -0.00001 0.00004 2.03349 R31 2.77064 -0.00007 -0.00001 -0.00009 -0.00009 2.77055 R32 2.69824 -0.00007 -0.00028 0.00018 -0.00010 2.69814 R33 2.64204 0.00008 0.00026 -0.00018 0.00008 2.64211 R34 2.64086 0.00014 0.00038 -0.00022 0.00015 2.64101 R35 2.61040 -0.00014 -0.00004 -0.00007 -0.00012 2.61028 R36 2.04274 0.00000 -0.00010 0.00011 0.00001 2.04275 R37 2.64195 0.00015 0.00029 -0.00012 0.00016 2.64212 R38 2.04128 0.00003 -0.00002 0.00005 0.00003 2.04132 R39 2.63997 0.00007 0.00023 -0.00014 0.00009 2.64006 R40 2.61268 -0.00013 -0.00011 -0.00002 -0.00013 2.61256 R41 2.04137 0.00004 0.00001 0.00004 0.00005 2.04142 R42 2.04055 0.00001 -0.00002 0.00003 0.00001 2.04057 R43 2.62826 0.00006 0.00013 -0.00003 0.00010 2.62836 R44 2.62622 -0.00005 -0.00021 0.00020 -0.00002 2.62620 R45 2.61248 0.00011 0.00002 0.00009 0.00010 2.61258 R46 2.03738 -0.00004 0.00003 -0.00007 -0.00004 2.03735 R47 2.61217 0.00005 0.00017 -0.00010 0.00007 2.61224 R48 2.62259 -0.00000 -0.00004 -0.00001 -0.00005 2.62254 R49 2.04013 0.00002 0.00004 -0.00001 0.00003 2.04015 R50 2.60810 0.00002 0.00013 -0.00010 0.00003 2.60813 R51 2.04072 0.00000 -0.00004 0.00004 0.00000 2.04072 A1 1.56108 0.00021 0.00047 -0.00026 0.00021 1.56129 A2 1.85982 0.00008 -0.00086 0.00098 0.00012 1.85994 A3 1.91673 -0.00033 0.00010 -0.00075 -0.00064 1.91608 A4 2.12306 0.00056 -0.00014 0.00072 0.00057 2.12363 A5 2.24076 -0.00023 0.00004 0.00003 0.00007 2.24083 A6 1.78136 0.00062 0.00009 0.00111 0.00120 1.78256 A7 1.78320 0.00050 -0.00001 0.00096 0.00094 1.78414 A8 1.95890 0.00012 0.00020 -0.00019 0.00001 1.95891 A9 2.01541 -0.00071 -0.00013 -0.00121 -0.00135 2.01406 A10 2.11951 0.00037 0.00007 0.00066 0.00073 2.12025 A11 2.14823 0.00034 0.00006 0.00055 0.00061 2.14885 A12 1.92804 -0.00009 -0.00004 -0.00011 -0.00015 1.92789 A13 2.13830 -0.00011 -0.00028 -0.00007 -0.00035 2.13795 A14 2.21678 0.00020 0.00031 0.00019 0.00050 2.21728 A15 1.97341 -0.00031 -0.00036 -0.00014 -0.00050 1.97291 A16 1.88158 0.00011 -0.00005 0.00026 0.00021 1.88179 A17 1.88156 0.00016 -0.00029 0.00065 0.00036 1.88192 A18 1.93029 -0.00011 0.00051 -0.00109 -0.00058 1.92971 A19 1.89523 0.00020 0.00044 0.00018 0.00062 1.89585 A20 1.90010 -0.00004 -0.00029 0.00020 -0.00009 1.90001 A21 1.91602 0.00028 0.00071 -0.00026 0.00045 1.91647 A22 1.92768 -0.00001 0.00175 -0.00138 0.00037 1.92804 A23 1.86467 -0.00006 -0.00090 0.00101 0.00011 1.86479 A24 1.90201 -0.00009 0.00044 -0.00058 -0.00014 1.90187 A25 1.94032 -0.00041 -0.00118 0.00028 -0.00090 1.93942 A26 1.91314 0.00029 -0.00082 0.00093 0.00011 1.91326 A27 1.94073 -0.00020 0.00009 -0.00030 -0.00021 1.94052 A28 1.91772 0.00035 0.00279 -0.00214 0.00065 1.91838 A29 1.87918 -0.00002 -0.00093 0.00088 -0.00005 1.87913 A30 1.91568 -0.00002 0.00051 -0.00022 0.00028 1.91596 A31 1.91306 0.00007 -0.00112 0.00092 -0.00020 1.91286 A32 1.89664 -0.00019 -0.00142 0.00093 -0.00049 1.89615 A33 1.91650 -0.00008 0.00024 -0.00044 -0.00019 1.91630 A34 1.92872 -0.00001 -0.00038 0.00034 -0.00004 1.92868 A35 1.92775 0.00006 0.00011 0.00001 0.00012 1.92787 A36 1.89956 0.00004 0.00002 0.00008 0.00010 1.89966 A37 1.89572 0.00001 0.00026 -0.00025 0.00001 1.89573 A38 1.89496 -0.00001 -0.00025 0.00025 0.00000 1.89496 A39 1.98562 -0.00026 -0.00056 0.00034 -0.00022 1.98541 A40 2.14673 -0.00017 -0.00082 0.00049 -0.00033 2.14640 A41 2.15080 0.00043 0.00134 -0.00080 0.00054 2.15134 A42 1.92942 -0.00014 -0.00027 0.00002 -0.00025 1.92917 A43 2.10852 0.00007 0.00017 0.00003 0.00020 2.10873 A44 2.24503 0.00007 0.00008 -0.00006 0.00002 2.24505 A45 1.98969 0.00008 0.00015 0.00009 0.00025 1.98994 A46 2.08584 -0.00010 0.00011 -0.00027 -0.00016 2.08568 A47 2.20760 0.00002 -0.00027 0.00019 -0.00009 2.20751 A48 2.11574 0.00000 -0.00030 0.00026 -0.00004 2.11570 A49 2.09171 -0.00005 -0.00002 -0.00007 -0.00009 2.09162 A50 2.07573 0.00005 0.00032 -0.00019 0.00013 2.07586 A51 2.10833 -0.00003 -0.00017 0.00009 -0.00009 2.10824 A52 2.09625 0.00006 0.00020 -0.00010 0.00010 2.09634 A53 2.07847 -0.00002 -0.00002 0.00001 -0.00001 2.07846 A54 2.09078 -0.00001 -0.00031 0.00028 -0.00003 2.09075 A55 2.10172 -0.00002 -0.00025 0.00020 -0.00005 2.10166 A56 2.09065 0.00003 0.00056 -0.00048 0.00008 2.09074 A57 2.09397 -0.00003 -0.00027 0.00021 -0.00006 2.09391 A58 2.09652 -0.00001 -0.00036 0.00032 -0.00004 2.09648 A59 2.09269 0.00004 0.00063 -0.00053 0.00010 2.09279 A60 2.09138 -0.00002 -0.00044 0.00038 -0.00006 2.09131 A61 2.09077 0.00004 0.00055 -0.00046 0.00009 2.09086 A62 2.10103 -0.00001 -0.00011 0.00008 -0.00003 2.10101 A63 2.10743 -0.00002 -0.00002 -0.00003 -0.00005 2.10738 A64 2.08036 0.00004 0.00034 -0.00029 0.00006 2.08042 A65 2.09538 -0.00002 -0.00032 0.00031 -0.00001 2.09537 A66 2.10175 0.00016 0.00057 -0.00038 0.00019 2.10195 A67 2.13596 -0.00016 -0.00050 0.00041 -0.00008 2.13587 A68 2.04546 -0.00000 -0.00008 -0.00003 -0.00011 2.04536 A69 2.08951 0.00001 -0.00003 0.00013 0.00010 2.08961 A70 2.08952 -0.00004 0.00019 -0.00032 -0.00012 2.08940 A71 2.10414 0.00003 -0.00016 0.00018 0.00002 2.10416 A72 2.06986 0.00005 -0.00013 0.00025 0.00012 2.06998 A73 2.07426 0.00000 0.00007 -0.00006 0.00001 2.07427 A74 2.13906 -0.00006 0.00006 -0.00019 -0.00012 2.13894 A75 2.06360 0.00003 -0.00006 0.00012 0.00006 2.06366 A76 2.09771 -0.00003 0.00020 -0.00032 -0.00012 2.09759 A77 2.12186 0.00001 -0.00014 0.00020 0.00006 2.12192 A78 2.07750 0.00000 -0.00008 0.00008 -0.00000 2.07750 A79 2.12283 0.00001 -0.00008 0.00012 0.00004 2.12287 A80 2.08285 -0.00001 0.00016 -0.00020 -0.00004 2.08281 A81 2.07520 -0.00007 -0.00049 0.00047 -0.00002 2.07518 A82 2.05656 0.00004 0.00028 -0.00034 -0.00006 2.05650 A83 2.15122 0.00002 0.00019 -0.00012 0.00007 2.15129 A84 3.13996 0.00002 0.00050 -0.00113 -0.00063 3.13933 A85 3.14194 0.00007 0.00150 -0.00002 0.00148 3.14342 D1 -0.00158 0.00009 0.00206 -0.00045 0.00161 0.00003 D2 3.13224 0.00004 -0.00254 0.00323 0.00068 3.13292 D3 0.00747 -0.00008 -0.00142 -0.00006 -0.00148 0.00599 D4 -3.11382 -0.00002 -0.00037 0.00013 -0.00024 -3.11406 D5 1.20167 0.00014 0.00117 -0.00329 -0.00212 1.19955 D6 -0.89608 0.00009 -0.00094 -0.00153 -0.00247 -0.89855 D7 -2.97571 -0.00023 -0.00039 -0.00249 -0.00288 -2.97859 D8 0.00664 0.00000 -0.00030 0.00025 -0.00005 0.00660 D9 3.07642 -0.00002 -0.00034 0.00026 -0.00008 3.07634 D10 -0.00866 0.00000 0.00008 -0.00005 0.00002 -0.00864 D11 -3.13884 -0.00004 0.00091 -0.00115 -0.00024 -3.13908 D12 -3.07224 -0.00001 0.00013 -0.00010 0.00003 -3.07221 D13 0.08077 -0.00006 0.00096 -0.00119 -0.00023 0.08054 D14 -1.38010 -0.00019 -0.00197 -0.00120 -0.00317 -1.38327 D15 2.76375 0.00007 -0.00235 0.00009 -0.00226 2.76149 D16 0.71508 -0.00002 -0.00183 -0.00062 -0.00245 0.71263 D17 1.67526 -0.00022 -0.00202 -0.00122 -0.00323 1.67203 D18 -0.46407 0.00005 -0.00240 0.00008 -0.00232 -0.46639 D19 -2.51274 -0.00005 -0.00188 -0.00064 -0.00251 -2.51526 D20 -0.00276 -0.00000 0.00044 -0.00037 0.00006 -0.00269 D21 3.13103 -0.00001 0.00012 -0.00028 -0.00015 3.13088 D22 -0.00218 0.00000 -0.00040 0.00034 -0.00006 -0.00224 D23 -3.13583 0.00001 -0.00008 0.00024 0.00016 -3.13566 D24 0.00637 0.00000 0.00018 -0.00015 0.00002 0.00639 D25 3.13591 0.00005 -0.00071 0.00101 0.00029 3.13621 D26 -0.00480 -0.00007 -0.00210 0.00083 -0.00127 -0.00607 D27 -3.13860 -0.00002 0.00254 -0.00286 -0.00033 -3.13893 D28 0.01086 0.00001 0.00098 -0.00089 0.00009 0.01095 D29 -3.14104 0.00001 0.00036 -0.00022 0.00014 -3.14091 D30 1.22488 0.00008 0.00066 0.00614 0.00680 1.23169 D31 -2.94502 0.00018 0.00352 0.00393 0.00745 -2.93757 D32 -0.83452 0.00022 0.00205 0.00488 0.00693 -0.82759 D33 -2.94634 -0.00007 0.00072 0.00559 0.00631 -2.94004 D34 -0.83307 0.00003 0.00358 0.00337 0.00695 -0.82611 D35 1.27743 0.00007 0.00211 0.00433 0.00643 1.28387 D36 -0.86246 -0.00007 0.00095 0.00529 0.00623 -0.85622 D37 1.25082 0.00004 0.00381 0.00307 0.00688 1.25770 D38 -2.92186 0.00008 0.00233 0.00403 0.00636 -2.91550 D39 -0.97735 0.00010 0.00445 0.00137 0.00582 -0.97153 D40 1.14709 0.00019 0.00705 -0.00057 0.00648 1.15357 D41 -3.07327 0.00015 0.00636 -0.00013 0.00622 -3.06705 D42 -3.08349 -0.00017 0.00221 0.00291 0.00513 -3.07837 D43 -0.95905 -0.00009 0.00481 0.00098 0.00578 -0.95327 D44 1.10377 -0.00013 0.00412 0.00141 0.00553 1.10930 D45 1.07264 0.00021 0.00390 0.00235 0.00625 1.07889 D46 -3.08611 0.00029 0.00649 0.00042 0.00691 -3.07920 D47 -1.02329 0.00025 0.00580 0.00085 0.00665 -1.01664 D48 0.07255 0.00014 0.00503 -0.00225 0.00278 0.07532 D49 -3.07440 0.00021 0.00465 -0.00153 0.00311 -3.07129 D50 2.16277 0.00020 0.00466 -0.00178 0.00288 2.16565 D51 -0.98419 0.00028 0.00428 -0.00106 0.00322 -0.98097 D52 -2.01648 0.00002 0.00392 -0.00171 0.00221 -2.01427 D53 1.11976 0.00009 0.00354 -0.00099 0.00254 1.12230 D54 1.01530 0.00013 0.00298 -0.00284 0.00014 1.01544 D55 3.11098 0.00012 0.00292 -0.00280 0.00011 3.11109 D56 -1.07500 0.00013 0.00243 -0.00226 0.00017 -1.07483 D57 -1.11033 -0.00017 -0.00095 0.00021 -0.00074 -1.11106 D58 0.98535 -0.00018 -0.00101 0.00024 -0.00076 0.98459 D59 3.08255 -0.00016 -0.00150 0.00079 -0.00070 3.08185 D60 3.09103 0.00003 0.00116 -0.00135 -0.00018 3.09085 D61 -1.09648 0.00002 0.00110 -0.00131 -0.00021 -1.09669 D62 1.00073 0.00003 0.00061 -0.00077 -0.00015 1.00057 D63 2.30718 0.00003 0.00138 -0.00148 -0.00010 2.30708 D64 -0.84292 -0.00002 -0.00368 0.00255 -0.00112 -0.84404 D65 -1.83668 0.00000 0.00366 -0.00341 0.00025 -1.83643 D66 1.29641 -0.00005 -0.00139 0.00062 -0.00077 1.29564 D67 0.25519 -0.00003 0.00174 -0.00186 -0.00012 0.25507 D68 -2.89490 -0.00009 -0.00331 0.00217 -0.00115 -2.89605 D69 -0.01185 0.00006 0.00058 0.00053 0.00112 -0.01073 D70 3.14091 0.00006 0.00126 -0.00018 0.00107 -3.14121 D71 3.10743 -0.00001 -0.00057 0.00032 -0.00025 3.10718 D72 -0.02301 -0.00001 0.00010 -0.00040 -0.00030 -0.02330 D73 2.89665 0.00003 -0.00188 0.00150 -0.00037 2.89628 D74 -0.24469 0.00003 -0.00217 0.00168 -0.00049 -0.24519 D75 -0.25666 0.00003 -0.00258 0.00226 -0.00032 -0.25698 D76 2.88518 0.00003 -0.00288 0.00243 -0.00044 2.88474 D77 3.13262 0.00000 -0.00038 0.00020 -0.00018 3.13244 D78 -0.02723 0.00001 -0.00011 -0.00000 -0.00011 -0.02734 D79 -0.00922 0.00000 -0.00009 0.00003 -0.00006 -0.00928 D80 3.11411 0.00001 0.00018 -0.00018 0.00001 3.11412 D81 -3.13572 -0.00000 0.00029 -0.00018 0.00011 -3.13561 D82 -0.00145 -0.00000 0.00013 -0.00004 0.00009 -0.00137 D83 0.00611 -0.00001 0.00000 -0.00001 -0.00001 0.00611 D84 3.14038 -0.00001 -0.00016 0.00013 -0.00003 3.14035 D85 0.00584 0.00000 0.00013 -0.00005 0.00008 0.00592 D86 3.13832 0.00000 0.00019 -0.00011 0.00009 3.13841 D87 -3.11768 -0.00001 -0.00014 0.00015 0.00001 -3.11767 D88 0.01480 -0.00000 -0.00008 0.00010 0.00002 0.01482 D89 3.13954 -0.00000 -0.00005 0.00008 0.00003 3.13957 D90 0.00073 -0.00000 -0.00009 0.00006 -0.00003 0.00070 D91 0.00700 -0.00000 -0.00011 0.00013 0.00003 0.00702 D92 -3.13181 -0.00001 -0.00014 0.00011 -0.00004 -3.13185 D93 3.14060 -0.00000 -0.00004 -0.00006 -0.00010 3.14050 D94 0.00157 0.00000 0.00017 -0.00020 -0.00003 0.00154 D95 -0.00379 0.00000 0.00000 -0.00004 -0.00004 -0.00382 D96 3.14037 0.00000 0.00021 -0.00017 0.00003 3.14041 D97 0.00031 0.00000 0.00004 0.00001 0.00006 0.00037 D98 -3.13389 0.00000 0.00020 -0.00012 0.00008 -3.13381 D99 3.13932 0.00000 -0.00016 0.00015 -0.00001 3.13931 D100 0.00512 0.00000 -0.00000 0.00001 0.00001 0.00513 D101 3.13358 0.00001 -0.00033 0.00038 0.00005 3.13363 D102 -0.01391 0.00004 0.00070 -0.00049 0.00020 -0.01370 D103 -0.00293 -0.00006 0.00003 -0.00030 -0.00027 -0.00320 D104 3.13277 -0.00003 0.00106 -0.00118 -0.00012 3.13266 D105 0.03028 0.00009 0.00156 -0.00123 0.00033 0.03062 D106 -3.13345 -0.00003 0.00005 -0.00031 -0.00026 -3.13371 D107 -3.11650 0.00016 0.00120 -0.00053 0.00066 -3.11584 D108 0.00295 0.00004 -0.00031 0.00038 0.00007 0.00302 D109 -3.14057 0.00002 -0.00005 0.00011 0.00006 -3.14052 D110 -0.00133 0.00004 0.00018 0.00016 0.00034 -0.00099 D111 0.00696 -0.00001 -0.00108 0.00099 -0.00010 0.00686 D112 -3.13698 0.00001 -0.00085 0.00104 0.00019 -3.13680 D113 -3.13831 0.00002 0.00011 -0.00001 0.00010 -3.13821 D114 -0.00346 0.00000 0.00028 -0.00013 0.00014 -0.00331 D115 0.00564 0.00000 -0.00013 -0.00006 -0.00018 0.00545 D116 3.14049 -0.00002 0.00005 -0.00018 -0.00014 3.14035 D117 -0.00552 -0.00002 -0.00014 0.00012 -0.00002 -0.00555 D118 3.13183 -0.00004 -0.00012 0.00008 -0.00004 3.13179 D119 -3.14028 -0.00000 -0.00032 0.00025 -0.00007 -3.14035 D120 -0.00292 -0.00002 -0.00030 0.00022 -0.00009 -0.00301 D121 3.12101 -0.00012 -0.00113 0.00063 -0.00051 3.12050 D122 0.00134 -0.00000 0.00037 -0.00029 0.00008 0.00142 D123 -0.01644 -0.00010 -0.00115 0.00066 -0.00049 -0.01694 D124 -3.13611 0.00002 0.00036 -0.00026 0.00009 -3.13602 Item Value Threshold Converged? Maximum Force 0.000706 0.000002 NO RMS Force 0.000141 0.000001 NO Maximum Displacement 0.040535 0.000006 NO RMS Displacement 0.009439 0.000004 NO Predicted change in Energy=-1.125223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905989 8.073565 6.687542 2 9 0 -1.724100 11.018153 3.035234 3 9 0 2.310980 9.215063 -0.085630 4 8 0 1.181618 8.320018 4.469024 5 7 0 1.082608 11.276637 4.992518 6 7 0 2.355074 11.065742 5.385151 7 7 0 2.186953 13.000741 4.227729 8 7 0 -0.473136 7.324824 6.508262 9 7 0 3.565916 4.021549 12.046781 10 6 0 2.973030 12.126494 4.903915 11 6 0 1.004402 12.426983 4.301570 12 6 0 0.045082 10.307952 5.237414 13 6 0 0.063512 9.133086 4.230431 14 6 0 -1.253234 8.310000 4.387019 15 6 0 -1.248903 7.082012 3.475899 16 6 0 -1.421431 7.882238 5.814061 17 6 0 -2.173393 7.353019 8.058161 18 6 0 -0.874525 7.022010 7.789211 19 6 0 2.815683 4.532452 11.326191 20 6 0 0.072371 6.387962 8.711626 21 6 0 -0.184001 6.326910 10.084709 22 6 0 0.709252 5.717883 10.944465 23 6 0 1.888478 5.160721 10.440661 24 6 0 2.158751 5.222843 9.071403 25 6 0 1.256071 5.831482 8.219319 26 6 0 0.182698 9.637023 2.804716 27 6 0 1.216261 9.195347 1.985458 28 6 0 1.305505 9.656975 0.685348 29 6 0 0.398751 10.552674 0.150206 30 6 0 -0.633742 11.004604 0.959939 31 6 0 -0.719563 10.541129 2.257120 32 1 0 4.029032 12.278024 5.052680 33 1 0 0.077949 12.794784 3.892781 34 1 0 1.028256 7.881672 5.321594 35 1 0 -2.084679 8.961741 4.118316 36 1 0 -2.732827 7.196478 8.963960 37 1 0 -1.081404 6.773610 10.489224 38 1 0 0.506462 5.676764 12.004680 39 1 0 3.070940 4.792743 8.684216 40 1 0 1.457787 5.875252 7.159410 41 1 0 1.944126 8.499934 2.371398 42 1 0 0.505610 10.888938 -0.870113 43 1 0 -1.367148 11.711330 0.600995 44 1 0 -0.909314 10.826581 5.201494 45 1 0 0.191241 9.909496 6.238706 46 1 0 -0.390454 6.454584 3.707129 47 1 0 -2.157948 6.499767 3.616337 48 1 0 -1.187961 7.383227 2.431696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838059 0.000000 3 F 8.625291 5.410434 0.000000 4 O 4.657370 4.216501 4.777179 0.000000 5 N 5.389034 3.431528 5.616633 3.004238 0.000000 6 N 6.190972 4.707869 5.775499 3.123345 1.348261 7 N 7.501054 4.544121 5.740365 4.793546 2.185638 8 N 2.551770 5.221831 7.402953 2.808400 4.509395 9 N 9.328763 12.575560 13.256803 9.032392 10.419489 10 C 7.360056 5.175269 5.814661 4.229367 2.074561 11 C 6.319515 3.321616 5.592057 4.114196 1.344181 12 C 3.975447 2.912728 5.887571 2.415371 1.440411 13 C 3.997238 2.859638 4.866849 1.402914 2.492819 14 C 2.842518 3.063190 5.790281 2.436253 3.824097 15 C 3.747501 3.989136 5.468744 2.902824 5.032987 16 C 1.733057 4.200887 7.107297 2.962539 4.297335 17 C 1.713033 6.234170 9.481463 5.007304 5.949327 18 C 2.538954 6.268272 8.773257 4.115360 5.454696 19 C 8.172765 11.463591 12.345495 8.002285 9.412917 20 C 3.976028 7.542374 9.507659 4.791966 6.225069 21 C 4.690497 8.606670 10.862879 6.113371 7.213495 22 C 6.061402 9.827003 11.681558 6.994681 8.152596 23 C 6.749628 10.109430 11.288002 6.792735 8.230195 24 C 6.281799 9.224830 9.990608 5.632865 7.378605 25 C 4.969509 7.915662 9.029597 4.501451 6.331828 26 C 5.201993 2.365700 3.614102 2.345691 2.878307 27 C 6.353025 3.615297 2.342692 2.633534 3.659513 28 C 7.501347 4.068572 1.341891 4.014849 4.607027 29 C 7.733308 3.612002 2.345515 4.924411 4.943659 30 C 6.823455 2.344337 3.600980 4.776632 4.391076 31 C 5.522497 1.357243 4.053531 3.666107 3.357259 32 H 8.273135 6.225423 6.223797 4.910624 3.112525 33 H 6.245357 2.671926 5.799016 4.644747 2.126860 34 H 4.169043 4.758195 5.715014 0.970846 3.411310 35 H 2.839777 2.352002 6.087623 3.347163 4.019288 36 H 2.445679 7.125484 10.555082 6.065449 6.854021 37 H 4.412684 8.601812 11.370861 6.614790 7.427919 38 H 6.757324 10.675055 12.726014 8.014283 8.992271 39 H 7.104518 9.677765 9.851124 5.811974 7.721592 40 H 4.908949 7.320018 8.023271 3.645727 5.831907 41 H 6.506498 4.498665 2.585145 2.239157 3.914405 42 H 8.756910 4.498893 2.583918 5.963448 5.903700 43 H 7.255854 2.556057 4.497936 5.740980 5.047349 44 H 3.711354 2.322339 6.396949 3.345350 2.052796 45 H 3.628351 3.893570 6.706173 2.576637 2.053435 46 H 4.222780 4.801688 5.413226 2.555726 5.203299 47 H 3.531106 4.576212 6.406927 3.897832 5.934102 48 H 4.641165 3.723492 4.683497 3.262390 5.183815 6 7 8 9 10 6 N 0.000000 7 N 2.260998 0.000000 8 N 4.822304 6.670303 0.000000 9 N 9.770573 11.986034 7.609254 0.000000 10 C 1.318580 1.356264 6.124216 10.819528 0.000000 11 C 2.202599 1.316464 5.751925 11.713282 2.080531 12 C 2.435598 3.585832 3.283696 9.913759 3.462830 13 C 3.212444 4.412229 2.957417 9.974465 4.228400 14 C 4.648684 5.819219 2.465521 10.014338 5.717876 15 C 5.701228 6.884890 3.139426 10.296064 6.731325 16 C 4.957888 6.460337 1.300726 8.867093 6.176840 17 C 6.437104 8.098247 2.300839 7.742573 7.695518 18 C 5.706275 7.602764 1.376096 6.844500 7.013156 19 C 8.842624 11.067764 6.467311 1.158930 9.946852 20 C 6.177199 8.264722 2.455627 5.378478 7.472833 21 C 7.140677 9.190520 3.724299 4.819366 8.393012 22 C 7.887604 10.016894 4.864175 3.500454 9.093032 23 C 7.787500 10.007773 5.071915 2.586722 8.964028 24 C 6.911328 9.162842 4.232593 3.503726 8.105023 25 C 6.052916 8.258184 2.854460 4.822935 7.318949 26 C 3.663209 4.166126 4.415047 11.331173 4.288362 27 C 4.043907 4.522283 5.177709 11.555054 4.493912 28 C 5.017406 4.950372 6.519879 12.882144 5.164830 29 C 5.612048 5.081032 7.183598 13.936105 5.630414 30 C 5.340343 4.755979 6.659614 13.759297 5.460987 31 C 4.417373 4.287286 5.336436 12.518294 4.811875 32 H 2.093394 2.143856 6.849994 10.830572 1.077141 33 H 3.225222 2.145346 6.088095 12.474906 3.138550 34 H 3.450042 5.361342 1.993097 8.158946 4.687762 35 H 5.073766 5.879824 3.314878 10.917659 6.017744 36 H 7.325696 8.962455 3.339631 7.697929 8.564218 37 H 7.502222 9.416243 4.064712 5.621157 8.734270 38 H 8.733649 10.814142 5.821196 3.478759 9.904738 39 H 7.123679 9.381521 4.868951 3.485195 8.251313 40 H 5.558265 7.739447 2.500743 5.636206 6.816249 41 H 3.979316 4.874648 4.933324 10.784209 4.541389 42 H 6.525343 5.768415 8.252349 14.945656 6.399929 43 H 6.095889 5.239028 7.411915 14.644926 6.125734 44 H 3.278286 3.906669 3.763004 10.639271 4.104987 45 H 2.597621 4.193172 2.682273 8.932529 3.799355 46 H 5.622851 7.054517 2.934365 9.545801 6.701930 47 H 6.659144 7.843126 3.447106 10.486971 7.723007 48 H 5.902280 6.795016 4.139175 11.240555 6.776746 11 12 13 14 15 11 C 0.000000 12 C 2.507268 0.000000 13 C 3.426382 1.547471 0.000000 14 C 4.696144 2.529942 1.560708 0.000000 15 C 5.858996 3.896668 2.549246 1.529089 0.000000 16 C 5.369078 2.892623 2.505506 1.499240 2.477323 17 C 7.067919 4.648643 4.777437 3.903817 4.682441 18 C 6.701324 4.260840 4.242814 3.657492 4.329945 19 C 10.721459 8.837752 8.893261 8.886960 9.200446 20 C 7.535718 5.238055 5.255177 4.914640 5.444291 21 C 8.489281 6.276739 6.496803 6.126955 6.736510 22 C 9.446015 7.353930 7.560346 7.319188 7.840580 23 C 9.553460 7.547574 7.594546 7.512316 7.876701 24 C 8.716849 6.710097 6.566204 6.566249 6.810160 25 C 7.675463 5.513351 5.313568 5.208280 5.508063 26 C 3.271032 2.527272 1.516847 2.515268 3.004672 27 C 3.981549 3.631083 2.524403 3.556647 3.572762 28 C 4.565158 4.767991 3.792706 4.697218 4.576310 29 C 4.594962 5.105355 4.333111 5.070427 5.081387 30 C 3.984115 4.386675 3.832083 4.403356 4.700554 31 C 3.272350 3.085644 2.547498 3.130369 3.705551 32 H 3.120055 4.448277 5.127580 6.640079 7.572409 33 H 1.077358 2.827269 3.677262 4.704212 5.879634 34 H 4.658420 2.619266 1.920261 2.502417 3.038338 35 H 4.645848 2.756909 2.157928 1.090078 2.155134 36 H 7.941218 5.593317 5.828916 4.937359 5.686295 37 H 8.637029 6.429779 6.786048 6.294992 7.022100 38 H 10.254331 8.213201 8.519467 8.249801 8.820212 39 H 9.042112 7.173130 6.907923 7.038144 7.143414 40 H 7.162262 5.033750 4.597434 4.578622 4.727652 41 H 4.475529 3.884501 2.719117 3.784431 3.664132 42 H 5.418549 6.152358 5.412394 6.114073 6.038114 43 H 4.453163 5.045814 4.676209 5.090776 5.450655 44 H 2.652067 1.086801 2.181119 2.667364 4.137003 45 H 3.278944 1.087528 2.156918 2.841415 4.207349 46 H 6.161861 4.168921 2.766640 2.156202 1.088148 47 H 6.752917 4.688657 3.499480 2.165503 1.088620 48 H 5.808818 4.236327 2.804218 2.164823 1.088487 16 17 18 19 20 16 C 0.000000 17 C 2.425182 0.000000 18 C 2.222682 1.367099 0.000000 19 C 7.717369 6.597462 5.685576 0.000000 20 C 3.586110 2.530179 1.466110 4.219553 0.000000 21 C 4.710490 3.019516 2.495856 3.709375 1.398145 22 C 5.961986 4.394776 3.763605 2.447042 2.416649 23 C 6.306154 5.194350 4.257789 1.427794 2.791760 24 C 5.522713 4.932725 3.752570 2.447911 2.416593 25 C 4.142449 3.755299 2.478263 3.711135 1.397563 26 C 3.835187 6.194072 5.727234 10.276420 6.742415 27 C 4.831136 7.194557 6.540514 10.561725 7.377752 28 C 6.073679 8.471678 7.884189 11.906676 8.753754 29 C 6.521008 8.910077 8.511241 12.922356 9.526241 30 C 5.825129 8.129536 7.909361 12.698286 9.049897 31 C 4.496014 6.777149 6.558371 11.438978 7.715996 32 H 7.043449 8.471049 7.691498 10.041068 7.983475 33 H 5.483846 7.213304 7.029530 11.446262 8.016774 34 H 2.498698 4.244859 3.232449 7.104039 3.825860 35 H 2.116785 4.256553 4.324639 9.776791 5.689966 36 H 3.480214 1.076078 2.205394 6.592658 2.930274 37 H 4.816827 2.727310 2.719296 4.572810 2.154013 38 H 6.848697 5.056329 4.635406 2.665014 3.396828 39 H 6.161507 5.869411 4.619238 2.667010 3.396600 40 H 3.758704 4.022066 2.674207 4.583564 2.142807 41 H 4.853911 7.113976 6.283451 9.833049 6.939913 42 H 7.578384 9.969647 9.583412 13.946010 10.595102 43 H 6.468458 8.674920 8.596676 13.566952 9.807792 44 H 3.050681 4.671625 4.601331 9.539580 5.743350 45 H 2.625035 3.929057 3.446374 7.853841 4.304726 46 H 2.745955 4.787226 4.149661 8.486697 5.026294 47 H 2.698829 4.523061 4.396907 9.383453 5.563164 48 H 3.426940 5.712189 5.378818 10.162093 6.482014 21 22 23 24 25 21 C 0.000000 22 C 1.381302 0.000000 23 C 2.404551 1.398149 0.000000 24 C 2.781050 2.419601 1.397059 0.000000 25 C 2.408098 2.781786 2.405040 1.382505 0.000000 26 C 8.005599 9.049444 9.014135 7.915879 6.704640 27 C 8.705546 9.623596 9.392579 8.178000 7.083657 28 C 10.082458 11.005519 10.757429 9.524467 8.449708 29 C 10.811616 11.831637 11.712639 10.540040 9.388037 30 C 10.263748 11.377337 11.419135 10.345174 9.112145 31 C 8.906043 10.038683 10.135137 9.110615 7.850587 32 H 8.859273 9.421757 9.179777 8.332086 7.699014 33 H 8.957789 10.010361 10.219181 9.406496 8.282179 34 H 5.155009 6.033276 5.860751 4.733757 3.556963 35 H 6.793583 8.057604 8.378889 7.517921 6.146329 36 H 2.916975 4.237517 5.261312 5.275823 4.281240 37 H 1.080974 2.127969 3.379936 3.861825 3.391734 38 H 2.141429 1.080218 2.149982 3.397089 3.861969 39 H 3.861307 3.397378 2.149122 1.080273 2.142162 40 H 3.384795 3.861568 3.385654 2.138388 1.079821 41 H 8.291328 9.097373 8.733066 7.461599 6.464692 42 H 11.886790 12.898276 12.753760 11.561628 10.428750 43 H 10.969623 12.133433 12.260856 11.237448 9.974605 44 H 6.679739 7.854952 8.208439 7.469344 6.224723 45 H 5.269484 6.323142 6.564137 5.818933 4.656918 46 H 6.382198 7.357384 7.225515 6.065564 4.843466 47 H 6.765071 7.907821 8.045993 7.072635 5.769712 48 H 7.790529 8.879190 8.862704 7.742961 6.471305 26 27 28 29 30 26 C 0.000000 27 C 1.390868 0.000000 28 C 2.398502 1.382517 0.000000 29 C 2.816295 2.424626 1.382337 0.000000 30 C 2.437222 2.783453 2.377432 1.387786 0.000000 31 C 1.389727 2.373255 2.711659 2.385340 1.380165 32 H 5.179046 5.179037 5.775906 6.339560 6.333529 33 H 3.341604 4.229608 4.651921 4.374568 3.508962 34 H 3.182908 3.590388 4.972258 5.854381 5.615957 35 H 2.706021 3.936986 4.874625 4.944127 4.031606 36 H 7.238290 8.263792 9.534023 9.937460 9.108916 37 H 8.297515 9.135540 10.494146 11.107091 10.435947 38 H 10.021368 10.642793 12.025300 12.818528 12.315529 39 H 8.147240 8.227764 9.526773 10.637045 10.581887 40 H 5.894077 6.152328 7.499207 8.492866 8.313735 41 H 2.140880 1.078117 2.142276 3.396413 3.861475 42 H 3.895629 3.395226 2.139397 1.079603 2.158840 43 H 3.400170 3.862759 3.372027 2.159652 1.079901 44 H 2.889997 4.185914 5.164201 5.225090 4.254224 45 H 3.444794 4.432922 5.669668 6.125894 5.453920 46 H 3.357197 3.613511 4.718341 5.483510 5.320613 47 H 3.997465 4.616406 5.527582 5.914121 5.447312 48 H 2.664104 3.043549 3.799610 4.215240 3.948114 31 32 33 34 35 31 C 0.000000 32 H 5.777639 0.000000 33 H 2.896614 4.150116 0.000000 34 H 4.417983 5.329623 5.204159 0.000000 35 H 2.796794 7.017708 4.406818 3.507819 0.000000 36 H 7.760259 9.318957 8.059675 5.280347 5.197742 37 H 9.060500 9.272062 9.006203 5.690594 6.810503 38 H 10.962668 10.213493 10.800590 7.056736 8.927476 39 H 9.419098 8.374689 9.795331 5.002126 8.050367 40 H 7.109409 7.214229 7.775265 2.754594 5.596762 41 H 3.357793 5.080361 4.923715 3.150353 4.415457 42 H 3.376626 7.030187 5.147844 6.903190 5.942062 43 H 2.128729 7.018362 3.754735 6.533628 4.521795 44 H 2.964257 5.149377 2.561492 3.527193 2.456091 45 H 4.132983 4.663177 3.720362 2.377764 3.251785 46 H 4.348641 7.433358 6.360189 2.579886 3.053737 47 H 4.499892 8.586620 6.686023 3.869038 2.513696 48 H 3.197220 7.618767 5.746499 3.675809 2.478003 36 37 38 39 40 36 H 0.000000 37 H 2.287454 0.000000 38 H 4.695583 2.453772 0.000000 39 H 6.288077 4.942049 4.287601 0.000000 40 H 4.750083 4.282779 4.941767 2.469640 0.000000 41 H 8.187477 8.833636 10.140872 7.407067 5.481838 42 H 10.992303 12.185609 13.889818 11.620228 9.514038 43 H 9.601466 11.056210 13.037271 11.528310 9.222411 44 H 5.537057 6.664554 8.649184 8.023651 5.826857 45 H 4.830906 5.433259 7.159737 6.360373 4.327466 46 H 5.802705 6.824661 8.382053 6.286045 3.958518 47 H 5.423373 6.962077 8.839724 7.479211 5.100679 48 H 6.715055 8.081258 9.870416 7.996427 5.623633 41 42 43 44 45 41 H 0.000000 42 H 4.275986 0.000000 43 H 4.940843 2.519467 0.000000 44 H 4.643797 6.234605 4.707120 0.000000 45 H 4.473874 7.182857 6.120373 1.768636 0.000000 46 H 3.379038 6.435648 6.183475 4.649375 4.322460 47 H 4.730492 6.818181 6.072729 4.774215 4.901200 48 H 3.325754 5.104913 4.702770 4.427879 4.772584 46 47 48 46 H 0.000000 47 H 1.770401 0.000000 48 H 1.767802 1.767696 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391465 0.0703956 0.0656571 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7950504998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7552260430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.003011 0.000830 -0.000422 Rot= 1.000000 0.000006 -0.000001 0.000072 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= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2356. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3002 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2356. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1303 829. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965292 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000039858 -0.000008859 0.000031364 2 9 0.000001610 0.000022554 0.000071006 3 9 -0.000082447 0.000039293 0.000054682 4 8 -0.000044812 0.000012791 -0.000011960 5 7 -0.000165471 -0.000212384 0.000060100 6 7 -0.000038308 0.000156561 -0.000099735 7 7 -0.000053750 -0.000153920 0.000086171 8 7 -0.000014846 -0.000076488 -0.000012768 9 7 0.000016805 0.000006929 -0.000034093 10 6 0.000271761 0.000041352 0.000004223 11 6 -0.000033414 0.000121608 -0.000016281 12 6 0.000057731 0.000151117 -0.000047150 13 6 0.000143398 -0.000123723 0.000059499 14 6 -0.000041388 -0.000037400 0.000009566 15 6 -0.000016678 0.000002825 -0.000014024 16 6 -0.000035684 0.000032442 0.000006665 17 6 0.000005816 0.000020378 0.000053925 18 6 -0.000033295 0.000019533 0.000005737 19 6 -0.000075155 0.000000914 0.000045167 20 6 -0.000030498 0.000030060 -0.000018605 21 6 0.000010666 -0.000037608 0.000054989 22 6 -0.000088244 0.000055709 -0.000014511 23 6 0.000099817 -0.000039173 -0.000022991 24 6 -0.000046847 0.000032975 -0.000047503 25 6 0.000084369 -0.000022632 -0.000003560 26 6 -0.000008253 0.000045446 -0.000017765 27 6 0.000002775 0.000003962 0.000015985 28 6 0.000118622 -0.000054448 -0.000130614 29 6 -0.000025510 0.000027823 0.000037526 30 6 0.000011130 0.000003037 -0.000000824 31 6 0.000018614 -0.000055365 -0.000050073 32 1 0.000022207 0.000002075 0.000006736 33 1 0.000002333 -0.000009349 0.000009944 34 1 0.000000182 0.000043105 -0.000035318 35 1 -0.000004487 -0.000045677 -0.000001691 36 1 -0.000016525 0.000000406 0.000003093 37 1 -0.000000423 -0.000019442 0.000019222 38 1 -0.000011850 0.000000400 0.000011846 39 1 0.000014004 -0.000005350 -0.000015839 40 1 0.000005171 -0.000012147 0.000001557 41 1 -0.000014949 0.000011057 0.000014963 42 1 0.000012260 -0.000002814 -0.000007412 43 1 -0.000002893 0.000001309 0.000004358 44 1 -0.000056913 -0.000006766 -0.000041635 45 1 -0.000026164 0.000011038 -0.000004093 46 1 0.000003691 0.000012463 0.000002871 47 1 0.000017054 0.000015624 -0.000001076 48 1 0.000008931 -0.000001241 -0.000021675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271761 RMS 0.000056419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187177 RMS 0.000034942 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.07D-05 DEPred=-1.13D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 2.1213D-01 8.9127D-02 Trust test= 9.52D-01 RLast= 2.97D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00326 0.00379 0.00544 0.00747 0.01073 Eigenvalues --- 0.01117 0.01266 0.01381 0.01675 0.01725 Eigenvalues --- 0.01741 0.01778 0.01843 0.01859 0.01970 Eigenvalues --- 0.02119 0.02123 0.02132 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02229 0.02249 0.02256 Eigenvalues --- 0.02263 0.02263 0.02281 0.02297 0.02300 Eigenvalues --- 0.02310 0.02317 0.02320 0.02395 0.02500 Eigenvalues --- 0.02554 0.02606 0.03501 0.04545 0.04975 Eigenvalues --- 0.05149 0.05428 0.05583 0.05626 0.05702 Eigenvalues --- 0.05950 0.07105 0.08175 0.09610 0.12760 Eigenvalues --- 0.15761 0.15876 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16075 0.16167 0.17404 Eigenvalues --- 0.18789 0.19407 0.21479 0.21983 0.22289 Eigenvalues --- 0.22454 0.22918 0.23461 0.23511 0.23714 Eigenvalues --- 0.23813 0.24522 0.24546 0.24940 0.24997 Eigenvalues --- 0.24999 0.25000 0.25108 0.25607 0.26181 Eigenvalues --- 0.26957 0.28799 0.29507 0.29841 0.30902 Eigenvalues --- 0.31101 0.32872 0.33709 0.34879 0.34975 Eigenvalues --- 0.34993 0.35061 0.35155 0.35507 0.35837 Eigenvalues --- 0.35946 0.35950 0.35996 0.36007 0.36040 Eigenvalues --- 0.36217 0.36221 0.36397 0.36481 0.36565 Eigenvalues --- 0.38243 0.39722 0.41339 0.42173 0.42911 Eigenvalues --- 0.43605 0.44023 0.44904 0.46077 0.46608 Eigenvalues --- 0.47121 0.47306 0.47477 0.47870 0.47963 Eigenvalues --- 0.48402 0.48838 0.49007 0.49945 0.52692 Eigenvalues --- 0.53054 0.53517 0.54463 0.56600 0.60182 Eigenvalues --- 0.64193 0.65862 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.77844998D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94375 0.17764 0.25985 -0.17198 -0.09499 RFO-DIIS coefs: -0.18967 0.07541 Iteration 1 RMS(Cart)= 0.00323797 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27500 0.00002 -0.00033 0.00028 -0.00005 3.27495 R2 3.23716 -0.00000 0.00025 -0.00017 0.00008 3.23725 R3 2.56482 0.00005 0.00026 -0.00003 0.00023 2.56505 R4 2.53581 -0.00011 -0.00024 -0.00014 -0.00038 2.53542 R5 2.65112 -0.00008 -0.00021 -0.00013 -0.00034 2.65078 R6 1.83463 -0.00005 -0.00006 -0.00013 -0.00019 1.83444 R7 2.54784 0.00009 -0.00056 0.00072 0.00016 2.54801 R8 2.54013 0.00004 0.00051 -0.00030 0.00021 2.54034 R9 2.72198 -0.00004 -0.00038 0.00002 -0.00035 2.72163 R10 2.49175 0.00001 -0.00001 0.00006 0.00005 2.49180 R11 2.56297 -0.00002 -0.00013 -0.00000 -0.00013 2.56284 R12 2.48776 0.00004 -0.00076 0.00069 -0.00008 2.48768 R13 2.45802 0.00000 0.00006 -0.00009 -0.00003 2.45799 R14 2.60044 0.00002 -0.00013 0.00012 -0.00002 2.60043 R15 2.19006 -0.00001 -0.00011 0.00004 -0.00007 2.18999 R16 2.03550 0.00002 -0.00018 0.00024 0.00006 2.03557 R17 2.03591 -0.00001 0.00003 -0.00001 0.00002 2.03593 R18 2.92430 0.00005 0.00010 -0.00009 0.00001 2.92430 R19 2.05376 0.00005 0.00025 -0.00006 0.00019 2.05395 R20 2.05513 -0.00001 0.00011 -0.00004 0.00007 2.05520 R21 2.94931 0.00012 -0.00011 0.00034 0.00023 2.94954 R22 2.86642 0.00002 -0.00059 0.00069 0.00010 2.86653 R23 2.88956 -0.00000 0.00004 -0.00005 -0.00002 2.88954 R24 2.83315 0.00008 -0.00008 0.00018 0.00010 2.83325 R25 2.05995 -0.00002 0.00015 -0.00010 0.00005 2.06000 R26 2.05630 -0.00000 -0.00004 0.00002 -0.00002 2.05628 R27 2.05719 -0.00002 0.00018 -0.00019 -0.00001 2.05719 R28 2.05694 0.00002 -0.00008 0.00012 0.00004 2.05698 R29 2.58344 -0.00001 0.00001 0.00000 0.00001 2.58346 R30 2.03349 0.00001 -0.00010 0.00011 0.00001 2.03350 R31 2.77055 -0.00002 0.00014 -0.00018 -0.00004 2.77050 R32 2.69814 -0.00003 0.00031 -0.00027 0.00004 2.69818 R33 2.64211 0.00004 -0.00028 0.00026 -0.00002 2.64209 R34 2.64101 0.00006 -0.00042 0.00040 -0.00002 2.64099 R35 2.61028 -0.00007 0.00014 -0.00028 -0.00014 2.61014 R36 2.04275 -0.00000 0.00008 -0.00003 0.00004 2.04279 R37 2.64212 0.00007 -0.00039 0.00042 0.00003 2.64215 R38 2.04132 0.00001 -0.00002 0.00007 0.00005 2.04137 R39 2.64006 0.00003 -0.00028 0.00024 -0.00004 2.64002 R40 2.61256 -0.00006 0.00020 -0.00028 -0.00008 2.61247 R41 2.04142 0.00002 -0.00005 0.00011 0.00006 2.04148 R42 2.04057 -0.00000 0.00000 0.00000 0.00001 2.04057 R43 2.62836 0.00001 -0.00028 0.00022 -0.00005 2.62831 R44 2.62620 -0.00006 -0.00003 -0.00003 -0.00006 2.62614 R45 2.61258 0.00006 -0.00009 0.00022 0.00013 2.61271 R46 2.03735 -0.00001 0.00004 -0.00009 -0.00005 2.03730 R47 2.61224 0.00002 -0.00012 0.00011 -0.00001 2.61223 R48 2.62254 0.00000 0.00011 -0.00008 0.00003 2.62257 R49 2.04015 0.00001 -0.00005 0.00006 0.00000 2.04016 R50 2.60813 -0.00001 -0.00015 0.00006 -0.00009 2.60804 R51 2.04072 0.00000 0.00003 -0.00000 0.00002 2.04074 A1 1.56129 0.00005 -0.00014 0.00029 0.00015 1.56144 A2 1.85994 -0.00003 0.00052 -0.00038 0.00014 1.86008 A3 1.91608 -0.00011 0.00091 -0.00142 -0.00051 1.91558 A4 2.12363 0.00005 -0.00064 0.00108 0.00043 2.12406 A5 2.24083 0.00006 -0.00027 0.00037 0.00010 2.24094 A6 1.78256 0.00018 -0.00190 0.00271 0.00080 1.78337 A7 1.78414 0.00015 -0.00135 0.00207 0.00071 1.78485 A8 1.95891 0.00002 0.00044 -0.00029 0.00015 1.95907 A9 2.01406 -0.00019 0.00212 -0.00300 -0.00088 2.01318 A10 2.12025 0.00009 -0.00115 0.00158 0.00043 2.12067 A11 2.14885 0.00009 -0.00097 0.00142 0.00045 2.14930 A12 1.92789 -0.00003 0.00022 -0.00035 -0.00012 1.92777 A13 2.13795 0.00000 0.00047 -0.00038 0.00009 2.13804 A14 2.21728 0.00003 -0.00068 0.00072 0.00004 2.21732 A15 1.97291 0.00005 0.00070 -0.00037 0.00033 1.97323 A16 1.88179 0.00002 -0.00065 0.00090 0.00025 1.88203 A17 1.88192 -0.00002 0.00002 0.00007 0.00008 1.88201 A18 1.92971 -0.00004 -0.00018 -0.00034 -0.00052 1.92919 A19 1.89585 -0.00002 -0.00036 0.00010 -0.00026 1.89559 A20 1.90001 0.00001 0.00050 -0.00036 0.00014 1.90015 A21 1.91647 0.00003 0.00035 -0.00005 0.00030 1.91677 A22 1.92804 -0.00001 0.00037 -0.00027 0.00010 1.92814 A23 1.86479 0.00001 -0.00076 0.00107 0.00031 1.86510 A24 1.90187 0.00000 0.00035 -0.00048 -0.00013 1.90174 A25 1.93942 -0.00006 0.00012 -0.00062 -0.00050 1.93893 A26 1.91326 0.00001 -0.00045 0.00037 -0.00008 1.91318 A27 1.94052 -0.00005 0.00024 -0.00041 -0.00017 1.94035 A28 1.91838 0.00004 0.00072 -0.00049 0.00023 1.91860 A29 1.87913 0.00001 -0.00061 0.00053 -0.00008 1.87905 A30 1.91596 0.00002 -0.00041 0.00046 0.00004 1.91600 A31 1.91286 0.00000 0.00013 -0.00015 -0.00002 1.91284 A32 1.89615 -0.00002 -0.00008 0.00008 -0.00000 1.89615 A33 1.91630 -0.00002 -0.00014 -0.00016 -0.00030 1.91600 A34 1.92868 -0.00000 0.00048 -0.00028 0.00020 1.92888 A35 1.92787 0.00002 -0.00024 0.00031 0.00007 1.92794 A36 1.89966 0.00001 -0.00002 0.00008 0.00005 1.89971 A37 1.89573 -0.00000 -0.00024 0.00006 -0.00018 1.89555 A38 1.89496 -0.00000 0.00017 0.00000 0.00017 1.89513 A39 1.98541 -0.00005 -0.00007 -0.00010 -0.00017 1.98523 A40 2.14640 0.00004 0.00011 0.00025 0.00036 2.14676 A41 2.15134 0.00002 -0.00003 -0.00015 -0.00018 2.15116 A42 1.92917 -0.00005 0.00032 -0.00047 -0.00015 1.92902 A43 2.10873 0.00001 -0.00018 0.00015 -0.00003 2.10870 A44 2.24505 0.00003 -0.00013 0.00029 0.00017 2.24522 A45 1.98994 0.00003 -0.00054 0.00057 0.00002 1.98996 A46 2.08568 -0.00005 0.00019 -0.00042 -0.00022 2.08546 A47 2.20751 0.00002 0.00035 -0.00015 0.00020 2.20771 A48 2.11570 0.00001 0.00026 -0.00009 0.00017 2.11587 A49 2.09162 -0.00002 0.00014 -0.00020 -0.00006 2.09156 A50 2.07586 0.00001 -0.00040 0.00030 -0.00011 2.07576 A51 2.10824 -0.00001 0.00023 -0.00018 0.00005 2.10829 A52 2.09634 0.00003 -0.00027 0.00037 0.00010 2.09644 A53 2.07846 -0.00002 0.00004 -0.00018 -0.00014 2.07832 A54 2.09075 -0.00000 0.00030 -0.00015 0.00014 2.09089 A55 2.10166 -0.00001 0.00028 -0.00022 0.00006 2.10172 A56 2.09074 0.00001 -0.00057 0.00037 -0.00020 2.09054 A57 2.09391 -0.00002 0.00027 -0.00023 0.00003 2.09394 A58 2.09648 0.00002 0.00037 -0.00013 0.00023 2.09671 A59 2.09279 0.00001 -0.00063 0.00037 -0.00026 2.09253 A60 2.09131 -0.00000 0.00044 -0.00025 0.00019 2.09150 A61 2.09086 0.00001 -0.00056 0.00038 -0.00018 2.09068 A62 2.10101 -0.00001 0.00013 -0.00013 -0.00001 2.10100 A63 2.10738 -0.00000 0.00007 -0.00008 -0.00001 2.10737 A64 2.08042 0.00001 -0.00030 0.00026 -0.00004 2.08037 A65 2.09537 -0.00001 0.00023 -0.00018 0.00005 2.09542 A66 2.10195 0.00009 -0.00046 0.00060 0.00013 2.10208 A67 2.13587 -0.00010 0.00008 -0.00032 -0.00025 2.13562 A68 2.04536 0.00001 0.00039 -0.00028 0.00011 2.04547 A69 2.08961 -0.00001 -0.00018 0.00017 -0.00001 2.08960 A70 2.08940 -0.00002 -0.00009 -0.00015 -0.00024 2.08916 A71 2.10416 0.00002 0.00027 -0.00002 0.00025 2.10441 A72 2.06998 0.00003 0.00004 0.00013 0.00017 2.07015 A73 2.07427 0.00001 -0.00003 0.00002 -0.00002 2.07425 A74 2.13894 -0.00003 -0.00001 -0.00015 -0.00015 2.13878 A75 2.06366 0.00002 0.00007 0.00005 0.00012 2.06379 A76 2.09759 -0.00002 -0.00014 -0.00008 -0.00022 2.09737 A77 2.12192 0.00000 0.00007 0.00003 0.00010 2.12201 A78 2.07750 -0.00001 0.00001 -0.00003 -0.00002 2.07748 A79 2.12287 0.00001 0.00011 -0.00001 0.00011 2.12297 A80 2.08281 -0.00000 -0.00012 0.00003 -0.00009 2.08273 A81 2.07518 -0.00006 0.00015 -0.00023 -0.00008 2.07510 A82 2.05650 0.00004 0.00014 -0.00002 0.00012 2.05662 A83 2.15129 0.00002 -0.00028 0.00023 -0.00005 2.15123 A84 3.13933 0.00008 0.00037 0.00321 0.00357 3.14290 A85 3.14342 -0.00002 -0.00023 -0.00054 -0.00077 3.14265 D1 0.00003 0.00001 -0.00064 0.00124 0.00060 0.00063 D2 3.13292 0.00000 -0.00100 0.00179 0.00078 3.13370 D3 0.00599 -0.00000 0.00065 -0.00123 -0.00058 0.00541 D4 -3.11406 0.00000 0.00003 -0.00020 -0.00017 -3.11423 D5 1.19955 0.00001 0.00083 -0.00138 -0.00056 1.19899 D6 -0.89855 -0.00001 -0.00007 -0.00059 -0.00065 -0.89920 D7 -2.97859 -0.00003 0.00072 -0.00151 -0.00080 -2.97938 D8 0.00660 -0.00001 0.00010 -0.00060 -0.00051 0.00609 D9 3.07634 -0.00000 0.00007 -0.00016 -0.00009 3.07625 D10 -0.00864 0.00001 -0.00013 0.00050 0.00037 -0.00827 D11 -3.13908 0.00001 -0.00076 0.00056 -0.00020 -3.13928 D12 -3.07221 0.00000 -0.00008 -0.00001 -0.00010 -3.07230 D13 0.08054 -0.00000 -0.00071 0.00005 -0.00066 0.07987 D14 -1.38327 0.00003 0.00217 0.00046 0.00264 -1.38064 D15 2.76149 0.00003 0.00240 0.00051 0.00291 2.76440 D16 0.71263 0.00002 0.00216 0.00041 0.00257 0.71520 D17 1.67203 0.00003 0.00218 0.00093 0.00311 1.67514 D18 -0.46639 0.00003 0.00241 0.00097 0.00339 -0.46300 D19 -2.51526 0.00002 0.00217 0.00088 0.00305 -2.51221 D20 -0.00269 0.00001 -0.00004 0.00055 0.00051 -0.00218 D21 3.13088 0.00000 0.00014 -0.00019 -0.00005 3.13083 D22 -0.00224 -0.00001 -0.00003 -0.00028 -0.00031 -0.00254 D23 -3.13566 0.00000 -0.00021 0.00048 0.00027 -3.13540 D24 0.00639 -0.00000 0.00009 -0.00013 -0.00004 0.00635 D25 3.13621 0.00000 0.00076 -0.00021 0.00055 3.13676 D26 -0.00607 -0.00001 0.00044 -0.00089 -0.00045 -0.00652 D27 -3.13893 -0.00000 0.00081 -0.00144 -0.00063 -3.13956 D28 0.01095 0.00000 0.00008 -0.00009 -0.00002 0.01093 D29 -3.14091 0.00000 0.00020 -0.00008 0.00011 -3.14079 D30 1.23169 -0.00003 -0.00444 0.00020 -0.00424 1.22745 D31 -2.93757 -0.00002 -0.00355 -0.00047 -0.00401 -2.94159 D32 -0.82759 -0.00004 -0.00380 -0.00072 -0.00452 -0.83211 D33 -2.94004 0.00000 -0.00492 0.00085 -0.00408 -2.94411 D34 -0.82611 0.00001 -0.00403 0.00018 -0.00385 -0.82996 D35 1.28387 -0.00000 -0.00428 -0.00007 -0.00435 1.27952 D36 -0.85622 -0.00002 -0.00465 0.00027 -0.00438 -0.86060 D37 1.25770 -0.00001 -0.00376 -0.00039 -0.00415 1.25355 D38 -2.91550 -0.00002 -0.00401 -0.00064 -0.00465 -2.92015 D39 -0.97153 -0.00001 0.00165 -0.00096 0.00069 -0.97084 D40 1.15357 0.00001 0.00177 -0.00099 0.00078 1.15435 D41 -3.06705 0.00001 0.00173 -0.00087 0.00086 -3.06619 D42 -3.07837 -0.00004 0.00076 -0.00042 0.00033 -3.07803 D43 -0.95327 -0.00002 0.00089 -0.00046 0.00043 -0.95284 D44 1.10930 -0.00002 0.00084 -0.00033 0.00051 1.10981 D45 1.07889 0.00001 0.00067 0.00041 0.00108 1.07996 D46 -3.07920 0.00004 0.00079 0.00038 0.00118 -3.07803 D47 -1.01664 0.00003 0.00075 0.00051 0.00125 -1.01538 D48 0.07532 0.00001 -0.00031 0.00054 0.00023 0.07555 D49 -3.07129 0.00001 0.00077 -0.00006 0.00070 -3.07059 D50 2.16565 0.00002 -0.00028 0.00079 0.00051 2.16616 D51 -0.98097 0.00003 0.00079 0.00019 0.00098 -0.97998 D52 -2.01427 0.00000 -0.00006 0.00004 -0.00003 -2.01430 D53 1.12230 0.00001 0.00101 -0.00056 0.00045 1.12275 D54 1.01544 0.00002 -0.00057 0.00020 -0.00037 1.01507 D55 3.11109 0.00001 -0.00039 0.00001 -0.00038 3.11071 D56 -1.07483 0.00002 -0.00003 0.00003 0.00000 -1.07483 D57 -1.11106 -0.00002 -0.00135 0.00078 -0.00057 -1.11164 D58 0.98459 -0.00002 -0.00117 0.00059 -0.00058 0.98401 D59 3.08185 -0.00001 -0.00081 0.00061 -0.00020 3.08165 D60 3.09085 -0.00000 -0.00109 0.00050 -0.00059 3.09026 D61 -1.09669 -0.00000 -0.00090 0.00031 -0.00059 -1.09728 D62 1.00057 0.00000 -0.00054 0.00033 -0.00021 1.00036 D63 2.30708 -0.00001 -0.00304 -0.00135 -0.00439 2.30269 D64 -0.84404 -0.00001 -0.00344 -0.00075 -0.00419 -0.84823 D65 -1.83643 -0.00003 -0.00253 -0.00188 -0.00442 -1.84085 D66 1.29564 -0.00003 -0.00293 -0.00129 -0.00422 1.29142 D67 0.25507 -0.00003 -0.00267 -0.00175 -0.00442 0.25065 D68 -2.89605 -0.00003 -0.00307 -0.00115 -0.00422 -2.90027 D69 -0.01073 0.00000 -0.00055 0.00102 0.00047 -0.01026 D70 -3.14121 0.00001 -0.00068 0.00101 0.00033 -3.14088 D71 3.10718 -0.00000 0.00014 -0.00012 0.00001 3.10719 D72 -0.02330 -0.00000 0.00001 -0.00013 -0.00012 -0.02343 D73 2.89628 0.00003 0.00138 0.00247 0.00385 2.90013 D74 -0.24519 0.00003 0.00152 0.00233 0.00385 -0.24134 D75 -0.25698 0.00003 0.00151 0.00249 0.00400 -0.25298 D76 2.88474 0.00003 0.00165 0.00234 0.00400 2.88874 D77 3.13244 0.00000 0.00022 0.00002 0.00025 3.13269 D78 -0.02734 0.00001 -0.00007 0.00044 0.00036 -0.02698 D79 -0.00928 0.00000 0.00008 0.00017 0.00025 -0.00903 D80 3.11412 0.00001 -0.00021 0.00058 0.00036 3.11449 D81 -3.13561 -0.00000 -0.00010 -0.00014 -0.00024 -3.13585 D82 -0.00137 -0.00000 -0.00010 -0.00012 -0.00022 -0.00158 D83 0.00611 -0.00000 0.00004 -0.00028 -0.00024 0.00587 D84 3.14035 -0.00000 0.00004 -0.00026 -0.00022 3.14013 D85 0.00592 -0.00000 -0.00015 0.00004 -0.00012 0.00580 D86 3.13841 0.00000 -0.00021 0.00022 0.00001 3.13841 D87 -3.11767 -0.00001 0.00014 -0.00038 -0.00023 -3.11790 D88 0.01482 -0.00000 0.00008 -0.00019 -0.00011 0.01471 D89 3.13957 0.00000 0.00002 0.00011 0.00013 3.13970 D90 0.00070 -0.00000 0.00010 -0.00013 -0.00003 0.00067 D91 0.00702 -0.00000 0.00008 -0.00007 0.00001 0.00703 D92 -3.13185 -0.00000 0.00016 -0.00031 -0.00015 -3.13199 D93 3.14050 -0.00000 0.00010 -0.00022 -0.00012 3.14037 D94 0.00154 -0.00000 -0.00009 -0.00006 -0.00015 0.00139 D95 -0.00382 0.00000 0.00002 0.00001 0.00003 -0.00379 D96 3.14041 0.00000 -0.00017 0.00018 0.00001 3.14041 D97 0.00037 0.00000 -0.00009 0.00019 0.00010 0.00047 D98 -3.13381 0.00000 -0.00009 0.00017 0.00008 -3.13374 D99 3.13931 0.00000 0.00010 0.00003 0.00013 3.13944 D100 0.00513 0.00000 0.00010 0.00000 0.00010 0.00523 D101 3.13363 -0.00000 0.00048 -0.00024 0.00025 3.13388 D102 -0.01370 0.00000 -0.00025 0.00007 -0.00018 -0.01389 D103 -0.00320 -0.00000 -0.00054 0.00034 -0.00020 -0.00340 D104 3.13266 -0.00000 -0.00127 0.00064 -0.00063 3.13202 D105 0.03062 0.00002 -0.00041 0.00039 -0.00003 0.03059 D106 -3.13371 -0.00001 -0.00024 -0.00021 -0.00045 -3.13416 D107 -3.11584 0.00002 0.00063 -0.00020 0.00043 -3.11541 D108 0.00302 -0.00000 0.00080 -0.00079 0.00001 0.00303 D109 -3.14052 0.00000 0.00030 -0.00017 0.00013 -3.14039 D110 -0.00099 0.00001 -0.00009 0.00041 0.00032 -0.00068 D111 0.00686 0.00000 0.00104 -0.00048 0.00056 0.00742 D112 -3.13680 0.00001 0.00065 0.00010 0.00075 -3.13604 D113 -3.13821 0.00000 0.00011 -0.00014 -0.00003 -3.13824 D114 -0.00331 -0.00000 -0.00050 0.00040 -0.00010 -0.00341 D115 0.00545 -0.00001 0.00050 -0.00072 -0.00022 0.00523 D116 3.14035 -0.00001 -0.00011 -0.00018 -0.00029 3.14006 D117 -0.00555 -0.00000 -0.00025 0.00028 0.00003 -0.00552 D118 3.13179 -0.00000 -0.00060 0.00051 -0.00009 3.13170 D119 -3.14035 -0.00000 0.00037 -0.00027 0.00010 -3.14025 D120 -0.00301 -0.00000 0.00003 -0.00004 -0.00001 -0.00302 D121 3.12050 -0.00002 -0.00023 -0.00011 -0.00034 3.12016 D122 0.00142 0.00001 -0.00041 0.00048 0.00007 0.00149 D123 -0.01694 -0.00002 0.00010 -0.00033 -0.00023 -0.01716 D124 -3.13602 0.00001 -0.00007 0.00025 0.00019 -3.13583 Item Value Threshold Converged? Maximum Force 0.000187 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.016275 0.000006 NO RMS Displacement 0.003239 0.000004 NO Predicted change in Energy=-1.837479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904053 8.078763 6.688737 2 9 0 -1.726434 11.015892 3.034171 3 9 0 2.309739 9.216579 -0.087517 4 8 0 1.182690 8.322513 4.468752 5 7 0 1.081998 11.277011 4.992859 6 7 0 2.353709 11.064572 5.387401 7 7 0 2.190071 13.000511 4.232212 8 7 0 -0.473424 7.323707 6.508290 9 7 0 3.567201 4.018000 12.042973 10 6 0 2.974380 12.124776 4.908390 11 6 0 1.006555 12.428487 4.303271 12 6 0 0.042894 10.309581 5.234905 13 6 0 0.063517 9.133549 4.229321 14 6 0 -1.252175 8.308677 4.386557 15 6 0 -1.245349 7.079382 3.477232 16 6 0 -1.420775 7.882787 5.814168 17 6 0 -2.171958 7.358751 8.059959 18 6 0 -0.874296 7.023773 7.790068 19 6 0 2.814514 4.529962 11.325764 20 6 0 0.072074 6.388528 8.712162 21 6 0 -0.184706 6.325841 10.085083 22 6 0 0.708260 5.715941 10.944400 23 6 0 1.887712 5.159282 10.440523 24 6 0 2.158222 5.222935 9.071406 25 6 0 1.255868 5.832440 8.219667 26 6 0 0.181765 9.636735 2.803205 27 6 0 1.215745 9.196112 1.983954 28 6 0 1.304136 9.657373 0.683582 29 6 0 0.396201 10.551937 0.148562 30 6 0 -0.636674 11.002876 0.958388 31 6 0 -0.721706 10.539600 2.255641 32 1 0 4.030330 12.274854 5.059225 33 1 0 0.081425 12.797985 3.892993 34 1 0 1.030330 7.885185 5.321908 35 1 0 -2.084417 8.958794 4.116270 36 1 0 -2.730991 7.205090 8.966503 37 1 0 -1.082320 6.771862 10.489941 38 1 0 0.505154 5.673548 12.004532 39 1 0 3.070573 4.793234 8.684071 40 1 0 1.457867 5.877258 7.159852 41 1 0 1.944690 8.502142 2.370379 42 1 0 0.502631 10.888100 -0.871836 43 1 0 -1.370951 11.708766 0.599547 44 1 0 -0.911147 10.828768 5.194845 45 1 0 0.185085 9.911822 6.237085 46 1 0 -0.385729 6.454088 3.709833 47 1 0 -2.153288 6.495535 3.618135 48 1 0 -1.184302 7.379110 2.432586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834187 0.000000 3 F 8.625304 5.410467 0.000000 4 O 4.657168 4.216078 4.777989 0.000000 5 N 5.384552 3.433938 5.618092 3.002314 0.000000 6 N 6.184868 4.710373 5.778558 3.119951 1.348348 7 N 7.497214 4.551156 5.743912 4.791078 2.185603 8 N 2.551594 5.222237 7.404973 2.810701 4.510486 9 N 9.329243 12.575833 13.257271 9.032362 10.419866 10 C 7.354987 5.180730 5.818801 4.226185 2.075319 11 C 6.316914 3.327952 5.594074 4.113081 1.344291 12 C 3.971735 2.910777 5.887394 2.415484 1.440224 13 C 3.995970 2.859287 4.866981 1.402731 2.492934 14 C 2.842815 3.063148 5.790411 2.436291 3.824523 15 C 3.750177 3.990471 5.469341 2.902388 5.033266 16 C 1.733030 4.199780 7.108138 2.963365 4.296415 17 C 1.713077 6.231510 9.482537 5.007920 5.945426 18 C 2.538868 6.267511 8.775125 4.116923 5.453576 19 C 8.173006 11.464642 12.348367 8.004056 9.414350 20 C 3.975988 7.542328 9.509961 4.793776 6.224984 21 C 4.690709 8.607488 10.865561 6.115525 7.214525 22 C 6.061551 9.827966 11.684279 6.996664 8.153896 23 C 6.749836 10.110191 11.290677 6.794493 8.231211 24 C 6.281679 9.224809 9.992898 5.634134 7.378662 25 C 4.969372 7.915280 9.031741 4.502797 6.331341 26 C 5.200665 2.365722 3.614011 2.345864 2.880193 27 C 6.352652 3.615379 2.342698 2.634101 3.660812 28 C 7.500851 4.068808 1.341689 4.015485 4.608953 29 C 7.731892 3.612143 2.345323 4.924727 4.946035 30 C 6.821169 2.344488 3.600850 4.776723 4.393852 31 C 5.520027 1.357365 4.053447 3.666069 3.359983 32 H 8.267294 6.231063 6.229160 4.907006 3.113319 33 H 6.245025 2.679885 5.799682 4.644797 2.127020 34 H 4.169540 4.757605 5.715888 0.970744 3.408141 35 H 2.839691 2.351753 6.086616 3.347101 4.021035 36 H 2.445705 7.122072 10.556056 6.065912 6.849034 37 H 4.413146 8.603207 11.373888 6.617364 7.429573 38 H 6.757620 10.676516 12.728992 8.016486 8.994171 39 H 7.104380 9.677505 9.853203 5.812816 7.721324 40 H 4.908658 7.318919 8.025030 3.646507 5.830478 41 H 6.506749 4.498523 2.585524 2.239661 3.914274 42 H 8.755578 4.499106 2.583559 5.963774 5.906062 43 H 7.252970 2.556138 4.497836 5.740953 5.050204 44 H 3.710245 2.316942 6.393482 3.345546 2.052887 45 H 3.620341 3.889926 6.708062 2.578395 2.053361 46 H 4.225564 4.802506 5.414497 2.554781 5.202016 47 H 3.535372 4.577865 6.407382 3.897453 5.934598 48 H 4.643477 3.725854 4.683539 3.261691 5.185050 6 7 8 9 10 6 N 0.000000 7 N 2.260331 0.000000 8 N 4.821115 6.670895 0.000000 9 N 9.768490 11.982904 7.608355 0.000000 10 C 1.318604 1.356196 6.123503 10.815431 0.000000 11 C 2.202368 1.316423 5.754236 11.713078 2.081044 12 C 2.435802 3.585647 3.286874 9.917385 3.463402 13 C 3.211693 4.413120 2.959313 9.974859 4.228675 14 C 4.647477 5.821184 2.465435 10.012843 5.718276 15 C 5.699448 6.887080 3.137336 10.290997 6.731294 16 C 4.955059 6.460022 1.300712 8.866482 6.175135 17 C 6.430967 8.093725 2.300853 7.743576 7.689744 18 C 5.702708 7.600662 1.376086 6.844616 7.009750 19 C 8.841812 11.066102 6.467117 1.158893 9.944318 20 C 6.174568 8.262819 2.455439 5.378626 7.469712 21 C 7.139142 9.189498 3.724586 4.820402 8.390806 22 C 7.886418 10.015696 4.864191 3.501916 9.090758 23 C 7.786119 10.005968 5.071701 2.586708 8.961219 24 C 6.909040 9.160213 4.231828 3.502471 8.101372 25 C 6.049975 8.255530 2.853619 4.822046 7.315144 26 C 3.665259 4.170172 4.416676 11.331579 4.291951 27 C 4.045930 4.525199 5.179653 11.555347 4.496909 28 C 5.020729 4.955222 6.521729 12.882538 5.169796 29 C 5.616054 5.088191 7.184974 13.936448 5.637090 30 C 5.344375 4.764342 6.660657 13.759691 5.468170 31 C 4.420598 4.294341 5.337474 12.518701 4.817770 32 H 2.093690 2.144080 6.848171 10.824180 1.077175 33 H 3.225097 2.145338 6.092238 12.476417 3.139017 34 H 3.444433 5.357144 1.996005 8.158649 4.682355 35 H 5.074154 5.883890 3.315203 10.917182 6.020160 36 H 7.318452 8.956409 3.339684 7.699964 8.557035 37 H 7.501305 9.416144 4.065567 5.622607 8.732938 38 H 8.733082 10.813523 5.821453 3.481156 9.903063 39 H 7.121209 9.378364 4.867980 3.482794 8.247213 40 H 5.554489 7.736144 2.499327 5.634803 6.811782 41 H 3.979418 4.874624 4.935412 10.784209 4.541502 42 H 6.529600 5.775902 8.253717 14.945975 6.407021 43 H 6.100133 5.248403 7.412661 14.645315 6.133603 44 H 3.279019 3.906492 3.768580 10.646081 4.105973 45 H 2.598793 4.192789 2.684311 8.937796 3.800363 46 H 5.619192 7.054309 2.931772 9.539466 6.699520 47 H 6.657283 7.845799 3.443952 10.480461 7.723088 48 H 5.901786 6.798911 4.137605 11.235363 6.778317 11 12 13 14 15 11 C 0.000000 12 C 2.507259 0.000000 13 C 3.428032 1.547473 0.000000 14 C 4.699110 2.529924 1.560828 0.000000 15 C 5.862281 3.896559 2.549191 1.529080 0.000000 16 C 5.370114 2.892611 2.505847 1.499294 2.477399 17 C 7.065258 4.646923 4.777138 3.904132 4.683806 18 C 6.701215 4.262232 4.243768 3.657548 4.329125 19 C 10.722445 8.842197 8.894971 8.886465 9.196820 20 C 7.536092 5.240880 5.256527 4.914414 5.442185 21 C 8.490627 6.280622 6.498830 6.127343 6.734722 22 C 9.447319 7.358163 7.562276 7.319214 7.837994 23 C 9.554247 7.551648 7.596151 7.511863 7.873391 24 C 8.716733 6.713220 6.567075 6.565091 6.806282 25 C 7.675165 5.515877 5.314309 5.207184 5.504693 26 C 3.274806 2.526890 1.516900 2.515338 3.005166 27 C 3.983873 3.630988 2.524523 3.556778 3.573151 28 C 4.568345 4.767667 3.792861 4.697418 4.577160 29 C 4.599520 5.104356 4.333024 5.070499 5.082654 30 C 3.990089 4.385324 3.831926 4.403395 4.702007 31 C 3.278349 3.084402 2.547345 3.130370 3.706696 32 H 3.120622 4.448910 5.127586 6.639872 7.571553 33 H 1.077368 2.827432 3.679882 4.709138 5.885203 34 H 4.656155 2.619216 1.920126 2.502810 3.038234 35 H 4.650575 2.757068 2.157995 1.090107 2.155132 36 H 7.937182 5.590807 5.828303 4.937682 5.688148 37 H 8.639195 6.434048 6.788658 6.296186 7.021342 38 H 10.256219 8.217928 8.521770 8.250191 8.817907 39 H 9.041497 7.175909 6.908366 7.036556 7.138966 40 H 7.161169 5.035182 4.597354 4.576822 4.723788 41 H 4.475752 3.884479 2.719036 3.784488 3.664113 42 H 5.422958 6.151287 5.412308 6.114202 6.039550 43 H 4.459608 5.044128 4.675971 5.090792 5.452343 44 H 2.651714 1.086902 2.180819 2.668424 4.137606 45 H 3.278422 1.087563 2.156757 2.839057 4.205431 46 H 6.163122 4.168259 2.766081 2.155965 1.088137 47 H 6.756770 4.688722 3.499556 2.165632 1.088616 48 H 5.813391 4.236350 2.804169 2.164879 1.088507 16 17 18 19 20 16 C 0.000000 17 C 2.425380 0.000000 18 C 2.222774 1.367106 0.000000 19 C 7.717306 6.597911 5.685733 0.000000 20 C 3.586054 2.530293 1.466087 4.219735 0.000000 21 C 4.710909 3.019470 2.495944 3.709420 1.398134 22 C 5.962155 4.394823 3.763604 2.447099 2.416607 23 C 6.306087 5.194773 4.257925 1.427816 2.791920 24 C 5.522104 4.933071 3.752467 2.448073 2.416542 25 C 4.141832 3.755679 2.478191 3.711289 1.397553 26 C 3.835410 6.193762 5.728144 10.278352 6.743786 27 C 4.831831 7.195155 6.542039 10.564016 7.379653 28 C 6.074308 8.472180 7.885655 11.909141 8.755651 29 C 6.521108 8.909662 8.512033 12.924483 9.527553 30 C 5.824806 8.128287 7.909587 12.700071 9.050720 31 C 4.495605 6.775776 6.558521 11.440618 7.716745 32 H 7.040933 8.464091 7.686787 10.036487 7.978757 33 H 5.486957 7.212948 7.031509 11.448846 8.019079 34 H 2.500049 4.246022 3.234415 7.105429 3.827801 35 H 2.116853 4.256816 4.324984 9.777059 5.690250 36 H 3.480396 1.076081 2.205492 6.593561 2.930638 37 H 4.817838 2.727006 2.719568 4.572749 2.154082 38 H 6.849128 5.056332 4.635483 2.664894 3.396830 39 H 6.160673 5.869883 4.619149 2.667100 3.396579 40 H 3.757606 4.022517 2.674071 4.583723 2.142775 41 H 4.854858 7.115157 6.285323 9.835331 6.942065 42 H 7.578526 9.969288 9.584234 13.948197 10.596441 43 H 6.467834 8.673062 8.596477 13.568533 9.808251 44 H 3.053209 4.673279 4.605923 9.546920 5.749259 45 H 2.621951 3.923862 3.445993 7.859579 4.307248 46 H 2.746038 4.788802 4.148681 8.482112 5.023661 47 H 2.698815 4.524963 4.395438 9.378170 5.559927 48 H 3.427055 5.713423 5.378194 10.158582 6.480185 21 22 23 24 25 21 C 0.000000 22 C 1.381228 0.000000 23 C 2.404603 1.398166 0.000000 24 C 2.780873 2.419412 1.397036 0.000000 25 C 2.408003 2.781657 2.405113 1.382461 0.000000 26 C 8.007626 9.051457 9.015901 7.916966 6.705551 27 C 8.707928 9.625939 9.394737 8.179631 7.085196 28 C 10.084840 11.007922 10.759707 9.526243 8.451333 29 C 10.813500 11.833611 11.714512 10.541353 9.389111 30 C 10.265257 11.378970 11.420639 10.346024 9.112700 31 C 8.907541 10.040269 10.136527 9.111288 7.850972 32 H 8.855311 9.417577 9.174995 8.326581 7.693551 33 H 8.961109 10.013521 10.221674 9.407999 8.283614 34 H 5.157102 6.035044 5.862241 4.734813 3.558320 35 H 6.794709 8.058442 8.379157 7.517313 6.145686 36 H 2.916825 4.237698 5.262175 5.276774 4.282170 37 H 1.080997 2.127834 3.379933 3.861674 3.391723 38 H 2.141420 1.080245 2.149898 3.396898 3.861868 39 H 3.861161 3.397205 2.149018 1.080304 2.142142 40 H 3.384708 3.861442 3.385714 2.138381 1.079824 41 H 8.293810 9.099753 8.735284 7.463415 6.466526 42 H 11.888681 12.900269 12.755677 11.563008 10.429885 43 H 10.970800 12.134787 12.262114 11.238037 9.974850 44 H 6.687189 7.862624 8.215462 7.474899 6.229671 45 H 5.272864 6.327554 6.569206 5.823428 4.660319 46 H 6.379707 7.353953 7.221305 6.060848 4.839410 47 H 6.762065 7.903820 8.041158 7.067304 5.765079 48 H 7.789048 8.876874 8.859569 7.739217 6.468147 26 27 28 29 30 26 C 0.000000 27 C 1.390840 0.000000 28 C 2.398530 1.382586 0.000000 29 C 2.816151 2.424578 1.382330 0.000000 30 C 2.437116 2.783458 2.377528 1.387802 0.000000 31 C 1.389695 2.373287 2.711777 2.385299 1.380116 32 H 5.182735 5.182454 5.781833 6.347436 6.341586 33 H 3.345326 4.231383 4.653900 4.377737 3.514255 34 H 3.183057 3.590939 4.972896 5.854673 5.615978 35 H 2.705426 3.936262 4.873773 4.943105 4.030689 36 H 7.237630 8.264192 9.534292 9.936639 9.107099 37 H 8.300080 9.138375 10.496954 11.109416 10.437940 38 H 10.023764 10.645439 12.028015 12.820865 12.317581 39 H 8.147963 8.229051 9.528272 10.638131 10.582510 40 H 5.894275 6.153319 7.500332 8.493406 8.313677 41 H 2.140688 1.078091 2.142464 3.396461 3.861454 42 H 3.895485 3.395129 2.139258 1.079605 2.158914 43 H 3.400052 3.862773 3.372146 2.159738 1.079913 44 H 2.887099 4.183187 5.160537 5.220227 4.248908 45 H 3.444882 4.434368 5.670839 6.125718 5.452552 46 H 3.357569 3.614149 4.719627 5.485110 5.322114 47 H 3.997965 4.616713 5.528346 5.915423 5.448899 48 H 2.664651 3.043516 3.800240 4.216822 3.950295 31 32 33 34 35 31 C 0.000000 32 H 5.783860 0.000000 33 H 2.902800 4.150616 0.000000 34 H 4.417866 5.323362 5.203636 0.000000 35 H 2.796045 7.019654 4.413629 3.508254 0.000000 36 H 7.758340 9.310466 8.057957 5.281395 5.197912 37 H 9.062538 9.269023 9.010450 5.693096 6.812529 38 H 10.964694 10.209867 10.804362 7.058655 8.928796 39 H 9.419491 8.368708 9.796198 5.002689 8.049262 40 H 7.109097 7.208289 7.775824 2.755467 5.595269 41 H 3.357689 5.080663 4.923858 3.150907 4.414791 42 H 3.376621 7.038837 5.150599 6.903509 5.941065 43 H 2.128642 7.027305 3.760662 6.533500 4.520921 44 H 2.959464 5.150510 2.560827 3.528478 2.456968 45 H 4.131376 4.664459 3.719604 2.378916 3.249116 46 H 4.349593 7.429922 6.363711 2.579157 3.053569 47 H 4.501142 8.585709 6.692561 3.869030 2.514066 48 H 3.199062 7.619706 5.753178 3.675444 2.477983 36 37 38 39 40 36 H 0.000000 37 H 2.286191 0.000000 38 H 4.695517 2.453641 0.000000 39 H 6.289274 4.941929 4.287399 0.000000 40 H 4.751175 4.282798 4.941668 2.469650 0.000000 41 H 8.188602 8.836513 10.143477 7.408530 5.483254 42 H 10.991533 12.187924 13.892172 11.621406 9.514675 43 H 9.598894 11.057859 13.039069 11.528714 9.222056 44 H 5.537895 6.672768 8.657600 8.028479 5.830175 45 H 4.824896 5.436217 7.164416 6.365040 4.330033 46 H 5.804897 6.823202 8.378839 6.280725 3.954012 47 H 5.426071 6.960248 8.835985 7.473303 5.095730 48 H 6.716740 8.080849 9.868401 7.991982 5.619935 41 42 43 44 45 41 H 0.000000 42 H 4.276013 0.000000 43 H 4.940826 2.519677 0.000000 44 H 4.641832 6.229520 4.701338 0.000000 45 H 4.476028 7.182668 6.118177 1.768835 0.000000 46 H 3.379278 6.437495 6.185159 4.649640 4.320735 47 H 4.730412 6.819706 6.074678 4.775546 4.898765 48 H 3.325006 5.106659 4.705401 4.427734 4.771169 46 47 48 46 H 0.000000 47 H 1.770421 0.000000 48 H 1.767695 1.767814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391153 0.0703831 0.0656585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.6380345570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.5982155499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.006626 0.001187 -0.000899 Rot= 1.000000 -0.000031 -0.000100 0.000137 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2838 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 198 130. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965356 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003063 0.000049182 0.000051326 2 9 0.000035334 0.000015787 -0.000076392 3 9 0.000034926 -0.000012022 -0.000015889 4 8 -0.000019338 0.000000317 -0.000020189 5 7 0.000163717 0.000067256 -0.000050328 6 7 0.000022887 -0.000121907 0.000029495 7 7 -0.000032821 0.000101977 -0.000085484 8 7 0.000084974 0.000001646 -0.000041486 9 7 -0.000019673 -0.000029825 0.000127500 10 6 -0.000191874 -0.000049525 0.000053747 11 6 0.000053944 0.000010551 -0.000022610 12 6 -0.000032751 -0.000000833 0.000073715 13 6 0.000048175 0.000008066 0.000016574 14 6 -0.000124419 -0.000018217 0.000003598 15 6 0.000036822 0.000011528 -0.000015730 16 6 -0.000007236 -0.000043029 0.000001606 17 6 -0.000011805 -0.000008386 -0.000016575 18 6 -0.000021328 0.000030423 -0.000015370 19 6 0.000054639 0.000043550 -0.000259919 20 6 -0.000031513 0.000022656 -0.000009049 21 6 -0.000046003 0.000011601 0.000057376 22 6 -0.000043263 0.000016542 0.000050518 23 6 -0.000060122 -0.000003210 0.000097276 24 6 0.000077556 -0.000039841 -0.000042796 25 6 0.000065925 -0.000013043 -0.000015193 26 6 0.000023490 0.000018364 0.000056010 27 6 0.000002577 0.000023377 -0.000007300 28 6 0.000007134 -0.000018223 0.000010874 29 6 -0.000039040 0.000029019 0.000021264 30 6 -0.000003948 0.000026979 -0.000027557 31 6 -0.000021000 0.000006061 0.000034960 32 1 -0.000019287 -0.000013445 -0.000001335 33 1 -0.000016237 -0.000018814 0.000003810 34 1 -0.000008981 -0.000014551 0.000004249 35 1 0.000008702 -0.000048399 0.000018836 36 1 -0.000017348 0.000006899 -0.000005114 37 1 0.000013328 -0.000028318 0.000007794 38 1 -0.000026652 0.000009088 -0.000005986 39 1 -0.000004549 0.000000882 -0.000020969 40 1 0.000010345 -0.000011200 0.000013411 41 1 0.000002633 -0.000025474 -0.000005005 42 1 -0.000005003 0.000003384 -0.000008610 43 1 0.000007956 -0.000003803 -0.000006241 44 1 0.000070791 -0.000041403 0.000037799 45 1 -0.000023045 0.000029234 0.000010540 46 1 -0.000003399 -0.000014191 0.000003467 47 1 0.000014964 0.000030108 -0.000001366 48 1 -0.000007122 0.000003181 -0.000009254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259919 RMS 0.000047780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228137 RMS 0.000038048 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= -6.40D-07 DEPred=-1.84D-06 R= 3.48D-01 Trust test= 3.48D-01 RLast= 2.06D-02 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00275 0.00381 0.00408 0.00749 0.01069 Eigenvalues --- 0.01072 0.01284 0.01361 0.01686 0.01730 Eigenvalues --- 0.01762 0.01806 0.01846 0.01935 0.02119 Eigenvalues --- 0.02120 0.02126 0.02184 0.02193 0.02224 Eigenvalues --- 0.02227 0.02229 0.02232 0.02255 0.02257 Eigenvalues --- 0.02262 0.02281 0.02284 0.02298 0.02299 Eigenvalues --- 0.02316 0.02320 0.02393 0.02488 0.02548 Eigenvalues --- 0.02606 0.02744 0.03729 0.04599 0.04965 Eigenvalues --- 0.05328 0.05474 0.05605 0.05665 0.05730 Eigenvalues --- 0.05946 0.07084 0.08163 0.09672 0.12778 Eigenvalues --- 0.15712 0.15861 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16017 0.16113 0.16293 0.17596 Eigenvalues --- 0.18611 0.19534 0.21456 0.22017 0.22398 Eigenvalues --- 0.22767 0.23029 0.23396 0.23527 0.23688 Eigenvalues --- 0.24350 0.24470 0.24673 0.24922 0.24997 Eigenvalues --- 0.24999 0.25022 0.25210 0.26170 0.26849 Eigenvalues --- 0.27187 0.29506 0.29814 0.30056 0.31091 Eigenvalues --- 0.31312 0.33579 0.34555 0.34950 0.34977 Eigenvalues --- 0.35049 0.35072 0.35234 0.35578 0.35857 Eigenvalues --- 0.35935 0.35951 0.35997 0.36013 0.36047 Eigenvalues --- 0.36221 0.36262 0.36447 0.36488 0.36949 Eigenvalues --- 0.38507 0.39366 0.41479 0.42191 0.42913 Eigenvalues --- 0.43580 0.44246 0.44623 0.46074 0.47018 Eigenvalues --- 0.47312 0.47500 0.47595 0.47920 0.48056 Eigenvalues --- 0.48547 0.48833 0.49518 0.50057 0.52991 Eigenvalues --- 0.53020 0.53673 0.54470 0.56519 0.60261 Eigenvalues --- 0.64378 0.67013 1.28973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.22370312D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98329 0.67697 -0.18844 -0.15460 -0.15948 RFO-DIIS coefs: -0.06367 -0.05605 -0.03801 Iteration 1 RMS(Cart)= 0.00328848 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27495 0.00002 -0.00033 0.00022 -0.00012 3.27483 R2 3.23725 -0.00004 0.00016 -0.00018 -0.00002 3.23722 R3 2.56505 -0.00006 0.00019 -0.00015 0.00004 2.56509 R4 2.53542 0.00004 -0.00016 0.00010 -0.00006 2.53537 R5 2.65078 -0.00002 -0.00014 0.00003 -0.00010 2.65067 R6 1.83444 0.00001 -0.00002 0.00002 -0.00000 1.83444 R7 2.54801 -0.00010 -0.00018 0.00010 -0.00008 2.54792 R8 2.54034 0.00001 0.00022 -0.00013 0.00009 2.54043 R9 2.72163 -0.00002 -0.00027 0.00016 -0.00011 2.72151 R10 2.49180 -0.00002 0.00006 -0.00004 0.00001 2.49181 R11 2.56284 0.00007 -0.00017 0.00014 -0.00002 2.56282 R12 2.48768 -0.00009 -0.00029 0.00019 -0.00010 2.48758 R13 2.45799 0.00001 0.00002 0.00001 0.00004 2.45803 R14 2.60043 0.00001 -0.00012 0.00012 -0.00000 2.60042 R15 2.18999 0.00008 -0.00009 0.00009 0.00000 2.18999 R16 2.03557 -0.00002 -0.00005 0.00003 -0.00002 2.03555 R17 2.03593 0.00001 0.00005 -0.00006 -0.00000 2.03593 R18 2.92430 0.00000 -0.00017 0.00026 0.00009 2.92439 R19 2.05395 -0.00008 0.00013 -0.00017 -0.00004 2.05391 R20 2.05520 -0.00000 0.00015 -0.00011 0.00003 2.05523 R21 2.94954 0.00004 -0.00034 0.00042 0.00008 2.94962 R22 2.86653 0.00005 -0.00019 0.00026 0.00006 2.86659 R23 2.88954 -0.00001 0.00001 -0.00003 -0.00002 2.88953 R24 2.83325 -0.00003 -0.00018 0.00017 -0.00001 2.83325 R25 2.06000 -0.00004 0.00016 -0.00019 -0.00003 2.05997 R26 2.05628 0.00001 -0.00001 0.00002 0.00001 2.05629 R27 2.05719 -0.00003 0.00012 -0.00016 -0.00004 2.05715 R28 2.05698 0.00001 -0.00006 0.00008 0.00002 2.05700 R29 2.58346 0.00002 0.00005 -0.00000 0.00004 2.58350 R30 2.03350 0.00000 -0.00006 0.00006 0.00000 2.03350 R31 2.77050 0.00001 0.00006 -0.00004 0.00002 2.77052 R32 2.69818 -0.00006 0.00023 -0.00028 -0.00005 2.69813 R33 2.64209 0.00006 -0.00020 0.00026 0.00006 2.64215 R34 2.64099 0.00009 -0.00030 0.00037 0.00007 2.64106 R35 2.61014 -0.00002 0.00006 -0.00013 -0.00007 2.61007 R36 2.04279 -0.00002 0.00006 -0.00008 -0.00002 2.04277 R37 2.64215 0.00008 -0.00026 0.00034 0.00008 2.64223 R38 2.04137 -0.00000 -0.00000 0.00002 0.00002 2.04138 R39 2.64002 0.00004 -0.00020 0.00021 0.00001 2.64002 R40 2.61247 -0.00002 0.00012 -0.00016 -0.00004 2.61243 R41 2.04148 0.00000 -0.00002 0.00005 0.00002 2.04150 R42 2.04057 -0.00001 0.00001 -0.00003 -0.00002 2.04055 R43 2.62831 0.00003 -0.00017 0.00015 -0.00001 2.62829 R44 2.62614 0.00006 0.00008 -0.00002 0.00006 2.62620 R45 2.61271 0.00001 -0.00004 0.00009 0.00005 2.61276 R46 2.03730 0.00002 -0.00001 0.00001 0.00001 2.03730 R47 2.61223 0.00003 -0.00014 0.00013 -0.00001 2.61222 R48 2.62257 -0.00003 0.00009 -0.00009 0.00001 2.62257 R49 2.04016 0.00001 -0.00004 0.00005 0.00001 2.04016 R50 2.60804 0.00003 -0.00011 0.00009 -0.00002 2.60802 R51 2.04074 -0.00001 0.00002 -0.00002 0.00000 2.04074 A1 1.56144 -0.00001 -0.00010 0.00013 0.00003 1.56147 A2 1.86008 -0.00000 0.00044 -0.00044 0.00001 1.86009 A3 1.91558 0.00011 0.00024 -0.00014 0.00010 1.91568 A4 2.12406 0.00000 0.00019 0.00001 0.00020 2.12427 A5 2.24094 -0.00011 -0.00043 0.00014 -0.00029 2.24065 A6 1.78337 -0.00015 -0.00058 0.00042 -0.00017 1.78320 A7 1.78485 -0.00012 -0.00038 0.00030 -0.00007 1.78478 A8 1.95907 -0.00006 0.00022 -0.00024 -0.00002 1.95905 A9 2.01318 0.00015 0.00065 -0.00049 0.00016 2.01334 A10 2.12067 -0.00008 -0.00037 0.00023 -0.00014 2.12053 A11 2.14930 -0.00006 -0.00028 0.00026 -0.00002 2.14928 A12 1.92777 0.00001 0.00007 -0.00009 -0.00002 1.92775 A13 2.13804 -0.00003 0.00031 -0.00024 0.00007 2.13811 A14 2.21732 0.00002 -0.00037 0.00033 -0.00005 2.21728 A15 1.97323 -0.00011 0.00025 -0.00020 0.00004 1.97328 A16 1.88203 0.00001 -0.00067 0.00040 -0.00027 1.88176 A17 1.88201 0.00006 0.00056 -0.00016 0.00040 1.88241 A18 1.92919 0.00003 -0.00042 0.00026 -0.00016 1.92903 A19 1.89559 0.00006 -0.00006 0.00010 0.00005 1.89564 A20 1.90015 -0.00004 0.00038 -0.00043 -0.00005 1.90009 A21 1.91677 0.00004 0.00001 0.00007 0.00008 1.91686 A22 1.92814 -0.00003 -0.00001 -0.00008 -0.00009 1.92805 A23 1.86510 -0.00003 -0.00003 -0.00008 -0.00011 1.86499 A24 1.90174 -0.00001 -0.00001 -0.00002 -0.00003 1.90171 A25 1.93893 -0.00003 0.00006 -0.00008 -0.00002 1.93891 A26 1.91318 0.00006 -0.00002 0.00019 0.00017 1.91335 A27 1.94035 -0.00002 0.00015 -0.00026 -0.00011 1.94024 A28 1.91860 -0.00006 -0.00001 -0.00024 -0.00025 1.91835 A29 1.87905 0.00004 -0.00024 0.00038 0.00014 1.87919 A30 1.91600 0.00006 -0.00040 0.00051 0.00011 1.91611 A31 1.91284 -0.00002 0.00027 -0.00023 0.00003 1.91287 A32 1.89615 -0.00000 0.00024 -0.00016 0.00009 1.89624 A33 1.91600 0.00002 -0.00015 0.00012 -0.00002 1.91598 A34 1.92888 -0.00003 0.00032 -0.00034 -0.00003 1.92885 A35 1.92794 0.00000 -0.00010 0.00014 0.00005 1.92799 A36 1.89971 0.00000 -0.00005 0.00003 -0.00002 1.89969 A37 1.89555 0.00000 -0.00019 0.00017 -0.00003 1.89552 A38 1.89513 0.00000 0.00016 -0.00012 0.00005 1.89517 A39 1.98523 0.00004 0.00003 -0.00001 0.00002 1.98525 A40 2.14676 0.00001 0.00044 -0.00008 0.00035 2.14712 A41 2.15116 -0.00005 -0.00046 0.00010 -0.00036 2.15079 A42 1.92902 0.00001 0.00018 -0.00020 -0.00002 1.92900 A43 2.10870 -0.00002 -0.00021 0.00003 -0.00018 2.10852 A44 2.24522 0.00002 0.00003 0.00018 0.00021 2.24543 A45 1.98996 0.00002 -0.00033 0.00032 -0.00001 1.98995 A46 2.08546 -0.00002 0.00004 -0.00016 -0.00013 2.08533 A47 2.20771 -0.00001 0.00030 -0.00016 0.00014 2.20785 A48 2.11587 -0.00000 0.00021 -0.00012 0.00009 2.11596 A49 2.09156 -0.00001 0.00008 -0.00012 -0.00004 2.09152 A50 2.07576 0.00001 -0.00029 0.00024 -0.00005 2.07571 A51 2.10829 -0.00002 0.00016 -0.00015 0.00001 2.10829 A52 2.09644 0.00003 -0.00013 0.00028 0.00015 2.09660 A53 2.07832 -0.00001 -0.00003 -0.00012 -0.00016 2.07816 A54 2.09089 -0.00002 0.00023 -0.00020 0.00003 2.09092 A55 2.10172 -0.00002 0.00018 -0.00023 -0.00005 2.10167 A56 2.09054 0.00004 -0.00041 0.00044 0.00003 2.09057 A57 2.09394 0.00002 0.00022 -0.00014 0.00008 2.09402 A58 2.09671 -0.00008 0.00026 -0.00032 -0.00006 2.09665 A59 2.09253 0.00005 -0.00047 0.00046 -0.00002 2.09251 A60 2.09150 -0.00004 0.00032 -0.00033 -0.00001 2.09149 A61 2.09068 0.00004 -0.00039 0.00044 0.00004 2.09073 A62 2.10100 0.00000 0.00007 -0.00010 -0.00003 2.10096 A63 2.10737 0.00001 0.00005 -0.00000 0.00005 2.10742 A64 2.08037 0.00001 -0.00018 0.00023 0.00004 2.08042 A65 2.09542 -0.00002 0.00013 -0.00022 -0.00009 2.09533 A66 2.10208 -0.00009 -0.00036 0.00019 -0.00017 2.10191 A67 2.13562 0.00013 0.00015 0.00003 0.00018 2.13581 A68 2.04547 -0.00005 0.00021 -0.00022 -0.00001 2.04546 A69 2.08960 0.00003 -0.00010 0.00013 0.00004 2.08964 A70 2.08916 -0.00001 -0.00009 -0.00001 -0.00010 2.08906 A71 2.10441 -0.00002 0.00018 -0.00012 0.00006 2.10447 A72 2.07015 -0.00000 0.00004 0.00000 0.00004 2.07019 A73 2.07425 0.00001 -0.00005 0.00007 0.00002 2.07427 A74 2.13878 -0.00001 0.00001 -0.00007 -0.00006 2.13873 A75 2.06379 0.00001 0.00003 0.00001 0.00004 2.06382 A76 2.09737 0.00000 -0.00008 0.00005 -0.00003 2.09733 A77 2.12201 -0.00001 0.00005 -0.00005 -0.00000 2.12201 A78 2.07748 0.00001 0.00004 -0.00003 0.00001 2.07749 A79 2.12297 -0.00001 0.00005 -0.00006 -0.00001 2.12296 A80 2.08273 0.00001 -0.00009 0.00009 0.00000 2.08273 A81 2.07510 0.00007 0.00020 -0.00011 0.00009 2.07519 A82 2.05662 -0.00008 0.00002 -0.00009 -0.00007 2.05655 A83 2.15123 0.00001 -0.00020 0.00018 -0.00002 2.15122 A84 3.14290 -0.00023 -0.00070 -0.00487 -0.00557 3.13733 A85 3.14265 0.00003 0.00040 -0.00020 0.00020 3.14285 D1 0.00063 -0.00003 0.00002 -0.00096 -0.00094 -0.00031 D2 3.13370 -0.00001 0.00035 -0.00004 0.00031 3.13401 D3 0.00541 0.00002 -0.00012 0.00093 0.00081 0.00622 D4 -3.11423 0.00001 -0.00035 0.00051 0.00016 -3.11406 D5 1.19899 0.00002 0.00193 -0.00021 0.00171 1.20071 D6 -0.89920 0.00002 0.00194 -0.00018 0.00176 -0.89744 D7 -2.97938 -0.00001 0.00199 -0.00032 0.00167 -2.97771 D8 0.00609 0.00002 0.00016 0.00006 0.00021 0.00630 D9 3.07625 0.00001 0.00013 0.00026 0.00040 3.07664 D10 -0.00827 -0.00001 -0.00011 0.00004 -0.00007 -0.00834 D11 -3.13928 -0.00001 -0.00092 0.00070 -0.00022 -3.13950 D12 -3.07230 -0.00001 -0.00012 -0.00017 -0.00029 -3.07260 D13 0.07987 -0.00001 -0.00093 0.00048 -0.00045 0.07942 D14 -1.38064 -0.00004 0.00206 0.00017 0.00224 -1.37840 D15 2.76440 -0.00000 0.00291 -0.00031 0.00260 2.76701 D16 0.71520 0.00001 0.00253 0.00007 0.00260 0.71779 D17 1.67514 -0.00004 0.00207 0.00041 0.00248 1.67762 D18 -0.46300 -0.00000 0.00292 -0.00008 0.00284 -0.46016 D19 -2.51221 0.00001 0.00254 0.00030 0.00284 -2.50937 D20 -0.00218 -0.00003 -0.00016 -0.00014 -0.00030 -0.00248 D21 3.13083 0.00000 -0.00004 0.00006 0.00002 3.13085 D22 -0.00254 0.00002 0.00010 0.00016 0.00026 -0.00228 D23 -3.13540 -0.00001 -0.00002 -0.00004 -0.00006 -3.13546 D24 0.00635 -0.00000 0.00001 -0.00012 -0.00011 0.00624 D25 3.13676 -0.00001 0.00087 -0.00081 0.00006 3.13682 D26 -0.00652 0.00002 0.00008 0.00072 0.00080 -0.00572 D27 -3.13956 -0.00000 -0.00026 -0.00021 -0.00046 -3.14003 D28 0.01093 -0.00000 -0.00018 0.00003 -0.00015 0.01078 D29 -3.14079 -0.00001 0.00024 -0.00046 -0.00023 -3.14102 D30 1.22745 0.00005 0.00282 -0.00037 0.00245 1.22989 D31 -2.94159 0.00003 0.00280 -0.00044 0.00237 -2.93922 D32 -0.83211 0.00008 0.00281 -0.00027 0.00254 -0.82956 D33 -2.94411 -0.00000 0.00182 0.00019 0.00201 -2.94211 D34 -0.82996 -0.00002 0.00180 0.00012 0.00193 -0.82804 D35 1.27952 0.00003 0.00181 0.00029 0.00211 1.28162 D36 -0.86060 0.00001 0.00200 -0.00012 0.00188 -0.85872 D37 1.25355 -0.00001 0.00198 -0.00018 0.00180 1.25535 D38 -2.92015 0.00004 0.00199 -0.00001 0.00198 -2.91817 D39 -0.97084 0.00000 0.00100 -0.00052 0.00048 -0.97036 D40 1.15435 0.00002 0.00059 -0.00022 0.00037 1.15472 D41 -3.06619 0.00001 0.00073 -0.00032 0.00042 -3.06577 D42 -3.07803 -0.00002 0.00100 -0.00054 0.00045 -3.07758 D43 -0.95284 -0.00000 0.00059 -0.00024 0.00034 -0.95249 D44 1.10981 -0.00001 0.00073 -0.00034 0.00039 1.11020 D45 1.07996 -0.00002 0.00094 -0.00055 0.00039 1.08036 D46 -3.07803 -0.00000 0.00053 -0.00025 0.00028 -3.07774 D47 -1.01538 -0.00001 0.00068 -0.00035 0.00033 -1.01505 D48 0.07555 0.00000 -0.00041 0.00070 0.00029 0.07585 D49 -3.07059 0.00000 0.00042 -0.00005 0.00038 -3.07021 D50 2.16616 0.00001 -0.00038 0.00069 0.00031 2.16647 D51 -0.97998 0.00001 0.00045 -0.00005 0.00040 -0.97959 D52 -2.01430 0.00003 -0.00037 0.00074 0.00037 -2.01392 D53 1.12275 0.00003 0.00046 -0.00001 0.00046 1.12321 D54 1.01507 -0.00002 -0.00101 0.00102 0.00002 1.01509 D55 3.11071 -0.00002 -0.00096 0.00092 -0.00004 3.11068 D56 -1.07483 -0.00003 -0.00061 0.00065 0.00003 -1.07480 D57 -1.11164 0.00003 -0.00083 0.00116 0.00033 -1.11131 D58 0.98401 0.00003 -0.00078 0.00106 0.00028 0.98428 D59 3.08165 0.00002 -0.00043 0.00078 0.00035 3.08200 D60 3.09026 0.00001 -0.00104 0.00118 0.00014 3.09040 D61 -1.09728 0.00001 -0.00099 0.00108 0.00009 -1.09719 D62 1.00036 -0.00000 -0.00065 0.00081 0.00016 1.00052 D63 2.30269 -0.00000 -0.00271 -0.00047 -0.00318 2.29952 D64 -0.84823 0.00002 -0.00234 0.00054 -0.00180 -0.85003 D65 -1.84085 -0.00003 -0.00279 -0.00062 -0.00341 -1.84425 D66 1.29142 -0.00001 -0.00242 0.00039 -0.00203 1.28938 D67 0.25065 -0.00002 -0.00255 -0.00070 -0.00325 0.24740 D68 -2.90027 0.00001 -0.00219 0.00031 -0.00188 -2.90215 D69 -0.01026 -0.00002 0.00019 -0.00075 -0.00056 -0.01081 D70 -3.14088 -0.00001 -0.00025 -0.00022 -0.00047 -3.14135 D71 3.10719 0.00000 0.00044 -0.00029 0.00015 3.10734 D72 -0.02343 0.00001 -0.00000 0.00023 0.00023 -0.02320 D73 2.90013 0.00003 0.00250 0.00155 0.00404 2.90417 D74 -0.24134 0.00003 0.00267 0.00137 0.00404 -0.23730 D75 -0.25298 0.00002 0.00296 0.00100 0.00395 -0.24903 D76 2.88874 0.00002 0.00313 0.00082 0.00395 2.89269 D77 3.13269 0.00000 0.00033 -0.00006 0.00027 3.13295 D78 -0.02698 0.00001 0.00021 0.00033 0.00053 -0.02645 D79 -0.00903 0.00000 0.00016 0.00011 0.00027 -0.00876 D80 3.11449 0.00001 0.00004 0.00050 0.00054 3.11502 D81 -3.13585 -0.00000 -0.00024 0.00000 -0.00024 -3.13609 D82 -0.00158 -0.00000 -0.00019 -0.00003 -0.00022 -0.00180 D83 0.00587 -0.00000 -0.00008 -0.00016 -0.00024 0.00562 D84 3.14013 -0.00000 -0.00002 -0.00020 -0.00022 3.13991 D85 0.00580 -0.00000 -0.00012 0.00002 -0.00010 0.00570 D86 3.13841 0.00000 -0.00014 0.00018 0.00004 3.13845 D87 -3.11790 -0.00001 -0.00000 -0.00036 -0.00037 -3.11827 D88 0.01471 -0.00000 -0.00002 -0.00021 -0.00023 0.01448 D89 3.13970 -0.00000 -0.00003 0.00001 -0.00002 3.13968 D90 0.00067 -0.00000 0.00001 -0.00011 -0.00010 0.00058 D91 0.00703 -0.00000 -0.00001 -0.00014 -0.00016 0.00687 D92 -3.13199 -0.00000 0.00003 -0.00026 -0.00023 -3.13223 D93 3.14037 0.00000 0.00011 -0.00006 0.00005 3.14042 D94 0.00139 0.00000 -0.00005 0.00006 0.00000 0.00140 D95 -0.00379 0.00000 0.00006 0.00006 0.00012 -0.00367 D96 3.14041 0.00000 -0.00009 0.00017 0.00008 3.14049 D97 0.00047 -0.00000 -0.00003 0.00008 0.00005 0.00052 D98 -3.13374 -0.00000 -0.00009 0.00012 0.00003 -3.13371 D99 3.13944 0.00000 0.00013 -0.00004 0.00009 3.13953 D100 0.00523 0.00000 0.00007 0.00000 0.00007 0.00530 D101 3.13388 0.00000 0.00043 -0.00032 0.00011 3.13399 D102 -0.01389 0.00001 -0.00019 0.00028 0.00009 -0.01379 D103 -0.00340 -0.00000 -0.00036 0.00039 0.00003 -0.00337 D104 3.13202 0.00001 -0.00098 0.00099 0.00001 3.13203 D105 0.03059 0.00000 -0.00096 0.00077 -0.00019 0.03040 D106 -3.13416 -0.00000 -0.00026 0.00006 -0.00021 -3.13436 D107 -3.11541 0.00001 -0.00015 0.00005 -0.00011 -3.11552 D108 0.00303 -0.00000 0.00054 -0.00066 -0.00012 0.00290 D109 -3.14039 0.00000 0.00016 -0.00012 0.00004 -3.14036 D110 -0.00068 0.00000 -0.00001 0.00012 0.00010 -0.00057 D111 0.00742 -0.00001 0.00079 -0.00073 0.00005 0.00748 D112 -3.13604 -0.00001 0.00062 -0.00049 0.00012 -3.13592 D113 -3.13824 0.00000 0.00005 -0.00012 -0.00007 -3.13832 D114 -0.00341 0.00000 -0.00027 0.00027 -0.00000 -0.00342 D115 0.00523 -0.00000 0.00022 -0.00036 -0.00014 0.00509 D116 3.14006 0.00000 -0.00010 0.00003 -0.00007 3.13999 D117 -0.00552 -0.00000 -0.00005 0.00010 0.00005 -0.00547 D118 3.13170 0.00000 -0.00021 0.00029 0.00008 3.13178 D119 -3.14025 -0.00000 0.00027 -0.00030 -0.00003 -3.14027 D120 -0.00302 -0.00000 0.00011 -0.00011 0.00001 -0.00302 D121 3.12016 -0.00000 0.00035 -0.00028 0.00007 3.12023 D122 0.00149 0.00000 -0.00034 0.00043 0.00009 0.00158 D123 -0.01716 -0.00000 0.00050 -0.00047 0.00004 -0.01713 D124 -3.13583 -0.00000 -0.00018 0.00024 0.00005 -3.13578 Item Value Threshold Converged? Maximum Force 0.000228 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.017866 0.000006 NO RMS Displacement 0.003289 0.000004 NO Predicted change in Energy=-1.522025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902283 8.084541 6.691392 2 9 0 -1.724682 11.016800 3.033698 3 9 0 2.311212 9.213860 -0.086331 4 8 0 1.182813 8.321997 4.469616 5 7 0 1.080866 11.278346 4.991284 6 7 0 2.354061 11.066843 5.381361 7 7 0 2.184164 13.004441 4.229646 8 7 0 -0.473768 7.323324 6.508715 9 7 0 3.562917 4.014273 12.045279 10 6 0 2.971672 12.128729 4.902100 11 6 0 1.001674 12.430795 4.303656 12 6 0 0.043515 10.309617 5.235286 13 6 0 0.063973 9.133323 4.229933 14 6 0 -1.251967 8.308782 4.387270 15 6 0 -1.244944 7.078974 3.478654 16 6 0 -1.420698 7.883850 5.815147 17 6 0 -2.170671 7.363026 8.062069 18 6 0 -0.873986 7.025069 7.791087 19 6 0 2.814221 4.526042 11.323767 20 6 0 0.072053 6.388279 8.712469 21 6 0 -0.185443 6.322650 10.085151 22 6 0 0.707407 5.711589 10.943704 23 6 0 1.887475 5.156554 10.439357 24 6 0 2.158600 5.222929 9.070488 25 6 0 1.256362 5.833610 8.219504 26 6 0 0.182718 9.636198 2.803712 27 6 0 1.216602 9.194648 1.984851 28 6 0 1.305762 9.655575 0.684385 29 6 0 0.398710 10.550805 0.148992 30 6 0 -0.634102 11.002648 0.958400 31 6 0 -0.719952 10.539625 2.255678 32 1 0 4.027905 12.279895 5.049771 33 1 0 0.074797 12.799677 3.896784 34 1 0 1.029509 7.883655 5.322081 35 1 0 -2.084086 8.958789 4.116415 36 1 0 -2.729270 7.211359 8.969217 37 1 0 -1.083626 6.767020 10.490535 38 1 0 0.503676 5.666924 12.003631 39 1 0 3.071356 4.794439 8.682729 40 1 0 1.458899 5.880467 7.159892 41 1 0 1.944876 8.500218 2.371721 42 1 0 0.505737 10.886732 -0.871426 43 1 0 -1.367723 11.709031 0.599185 44 1 0 -0.911151 10.827690 5.196289 45 1 0 0.187362 9.912281 6.237417 46 1 0 -0.385481 6.453719 3.711960 47 1 0 -2.152978 6.495322 3.619598 48 1 0 -1.183442 7.378053 2.433838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833592 0.000000 3 F 8.625163 5.410510 0.000000 4 O 4.656252 4.216320 4.777590 0.000000 5 N 5.381100 3.430984 5.617654 3.003753 0.000000 6 N 6.183807 4.706397 5.773304 3.120462 1.348303 7 N 7.492500 4.545337 5.745633 4.794327 2.185580 8 N 2.551570 5.223245 7.404382 2.810610 4.512392 9 N 9.328987 12.577865 13.258147 9.033939 10.425267 10 C 7.352576 5.175235 5.815248 4.228270 2.075151 11 C 6.311267 3.323430 5.597816 4.116136 1.344337 12 C 3.968493 2.910949 5.887507 2.415550 1.440163 13 C 3.994671 2.859677 4.866900 1.402676 2.492960 14 C 2.843028 3.064144 5.790382 2.436208 3.824298 15 C 3.752283 3.991818 5.469288 2.901916 5.033107 16 C 1.732968 4.200505 7.107990 2.963224 4.296414 17 C 1.713065 6.231652 9.482051 5.007115 5.944068 18 C 2.538858 6.268201 8.774395 4.116383 5.454421 19 C 8.173140 11.465462 12.345809 8.003133 9.417986 20 C 3.976020 7.543203 9.508766 4.793209 6.227173 21 C 4.690744 8.609721 10.865148 6.115860 7.218722 22 C 6.061594 9.829980 11.683312 6.996717 8.158404 23 C 6.749972 10.111080 11.288552 6.793702 8.234589 24 C 6.281836 9.224514 9.989903 5.632442 7.380345 25 C 4.969522 7.914839 9.029159 4.501015 6.332248 26 C 5.199897 2.365826 3.614029 2.345752 2.879026 27 C 6.352093 3.615449 2.342720 2.633765 3.660446 28 C 7.500662 4.068881 1.341658 4.015161 4.607965 29 C 7.731884 3.612129 2.345306 4.924449 4.943930 30 C 6.821084 2.344446 3.600848 4.776579 4.391045 31 C 5.519563 1.357385 4.053469 3.666049 3.357409 32 H 8.265799 6.225128 6.223114 4.908777 3.113128 33 H 6.237415 2.676134 5.807309 4.648166 2.127099 34 H 4.168256 4.758032 5.715167 0.970743 3.411157 35 H 2.839765 2.353053 6.086607 3.347071 4.020282 36 H 2.445580 7.121865 10.555540 6.065007 6.847004 37 H 4.413259 8.606742 11.374623 6.618622 7.434975 38 H 6.757611 10.679254 12.728517 8.016984 8.999679 39 H 7.104545 9.676327 9.849138 5.810385 7.722038 40 H 4.908905 7.317280 8.021577 3.643470 5.829483 41 H 6.505944 4.498562 2.585635 2.239122 3.914923 42 H 8.755747 4.499076 2.583528 5.963475 5.903855 43 H 7.253054 2.556063 4.497819 5.740860 5.046941 44 H 3.704701 2.318275 6.394853 3.345330 2.052620 45 H 3.618375 3.890976 6.707334 2.577799 2.053614 46 H 4.227397 4.803666 5.414569 2.554222 5.202295 47 H 3.538785 4.579354 6.407289 3.897021 5.934357 48 H 4.645461 3.727366 4.683380 3.261071 5.184584 6 7 8 9 10 6 N 0.000000 7 N 2.260442 0.000000 8 N 4.825088 6.673368 0.000000 9 N 9.777928 11.992006 7.609086 0.000000 10 C 1.318611 1.356184 6.127330 10.826771 0.000000 11 C 2.202446 1.316370 5.755473 11.718812 2.080931 12 C 2.435847 3.585494 3.287422 9.919352 3.463276 13 C 3.210731 4.413702 2.959409 9.976318 4.228354 14 C 4.647425 5.820743 2.465207 10.013542 5.718057 15 C 5.698792 6.887229 3.136190 10.290529 6.730978 16 C 4.956654 6.459821 1.300731 8.867051 6.176209 17 C 6.432547 8.091824 2.300862 7.743006 7.690320 18 C 5.706400 7.601909 1.376084 6.844644 7.013036 19 C 8.849068 11.072794 6.466868 1.158893 9.953062 20 C 6.180033 8.266215 2.455354 5.378630 7.475257 21 C 7.147174 9.195016 3.724967 4.818808 8.398925 22 C 7.894927 10.022229 4.864360 3.499755 9.099866 23 C 7.793109 10.011886 5.071520 2.586677 8.969277 24 C 6.913696 9.164406 4.231277 3.504617 8.107195 25 C 6.053654 8.258366 2.852964 4.823560 7.319562 26 C 3.661386 4.169428 4.416718 11.333065 4.288846 27 C 4.041684 4.526566 5.179242 11.556544 4.494379 28 C 5.015196 4.955337 6.521421 12.883670 5.165352 29 C 5.609579 5.085264 7.184979 13.937723 5.630454 30 C 5.338148 4.759290 6.661015 13.761222 5.460992 31 C 4.415587 4.290193 5.337932 12.520363 4.812160 32 H 2.093610 2.144051 6.852822 10.838536 1.077166 33 H 3.225171 2.145263 6.092088 12.479915 3.138903 34 H 3.448280 5.361818 1.995472 8.160371 4.687113 35 H 5.073572 5.882013 3.315263 10.918048 6.018846 36 H 7.319680 8.953500 3.339745 7.699034 8.557026 37 H 7.510648 9.422452 4.066484 5.620071 8.742080 38 H 8.742855 10.821185 5.821784 3.477347 9.913510 39 H 7.124366 9.381960 4.867186 3.486694 8.251963 40 H 5.555446 7.737141 2.498214 5.637072 6.813727 41 H 3.976547 4.878234 4.934535 10.785151 4.541279 42 H 6.522736 5.772585 8.253713 14.947185 6.399765 43 H 6.093709 5.241586 7.413239 14.646965 6.125485 44 H 3.279185 3.905588 3.767538 10.646530 4.105552 45 H 2.600083 4.192829 2.685776 8.939359 3.801064 46 H 5.618977 7.055709 2.930161 9.538603 6.700197 47 H 6.657028 7.845482 3.442721 10.479464 7.722831 48 H 5.899914 6.798671 4.136575 11.234889 6.776888 11 12 13 14 15 11 C 0.000000 12 C 2.507070 0.000000 13 C 3.429000 1.547521 0.000000 14 C 4.698604 2.529970 1.560872 0.000000 15 C 5.862585 3.896529 2.549124 1.529072 0.000000 16 C 5.369096 2.892145 2.505660 1.499290 2.477482 17 C 7.061991 4.644967 4.776280 3.904180 4.684586 18 C 6.700906 4.261711 4.243385 3.657425 4.328694 19 C 10.726248 8.842858 8.894570 8.885831 9.194568 20 C 7.537495 5.241041 5.256278 4.914134 5.440989 21 C 8.493784 6.282477 6.499667 6.127646 6.733526 22 C 9.451167 7.359935 7.562869 7.319248 7.836351 23 C 9.557513 7.552258 7.595841 7.511351 7.871413 24 C 8.718629 6.712432 6.565791 6.564068 6.804236 25 C 7.676040 5.514635 5.312869 5.206171 5.503011 26 C 3.275712 2.526939 1.516935 2.515554 3.005522 27 C 3.986941 3.631063 2.524423 3.556713 3.573056 28 C 4.570934 4.767781 3.792848 4.697572 4.577435 29 C 4.599909 5.104383 4.333058 5.070938 5.083489 30 C 3.988245 4.385340 3.832051 4.404068 4.703193 31 C 3.276390 3.084453 2.547530 3.131036 3.707748 32 H 3.120503 4.448795 5.126969 6.639706 7.571059 33 H 1.077366 2.827183 3.681474 4.708398 5.885829 34 H 4.659876 2.620116 1.920083 2.501947 3.036260 35 H 4.648849 2.757408 2.158126 1.090089 2.155134 36 H 7.932837 5.588361 5.827260 4.937711 5.689203 37 H 8.643165 6.437242 6.790545 6.297238 7.020670 38 H 10.260974 8.220514 8.522889 8.250494 8.816280 39 H 9.042886 7.174250 6.906349 7.035104 7.136662 40 H 7.160582 5.032374 4.594731 4.575253 4.722150 41 H 4.480116 3.884470 2.718745 3.784032 3.663358 42 H 5.423242 6.151313 5.412344 6.114674 6.040456 43 H 4.456241 5.044144 4.676148 5.091629 5.453792 44 H 2.650592 1.086880 2.180732 2.667502 4.136975 45 H 3.278025 1.087582 2.156848 2.840057 4.205937 46 H 6.164393 4.168034 2.765969 2.155945 1.088142 47 H 6.756449 4.688697 3.499490 2.165590 1.088595 48 H 5.813876 4.236461 2.804100 2.164913 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.425361 0.000000 18 C 2.222777 1.367129 0.000000 19 C 7.717144 6.598204 5.685757 0.000000 20 C 3.586017 2.530408 1.466096 4.219749 0.000000 21 C 4.711278 3.019334 2.496040 3.709441 1.398166 22 C 5.962352 4.394815 3.763646 2.447168 2.416608 23 C 6.305987 5.195052 4.257975 1.427790 2.791961 24 C 5.521696 4.933510 3.752486 2.448011 2.416588 25 C 4.141385 3.756123 2.478205 3.711213 1.397591 26 C 3.835414 6.193227 5.727872 10.277638 6.743488 27 C 4.831636 7.194514 6.541407 10.562368 7.378790 28 C 6.074315 8.471811 7.885180 11.907309 8.754850 29 C 6.521366 8.909571 8.511885 12.923160 9.527144 30 C 5.825257 8.128345 7.909758 12.699535 9.050781 31 C 4.495999 6.775659 6.558703 11.440446 7.716936 32 H 7.042605 8.465925 7.691329 10.047800 7.985942 33 H 5.484703 7.207558 7.029358 11.450657 8.018532 34 H 2.499325 4.244966 3.233643 7.104857 3.827218 35 H 2.116900 4.257011 4.325139 9.776941 5.690358 36 H 3.480339 1.076082 2.205623 6.594325 2.931005 37 H 4.818732 2.726598 2.719845 4.572687 2.154195 38 H 6.849476 5.056166 4.635520 2.665041 3.396822 39 H 6.160035 5.870409 4.619140 2.667066 3.396620 40 H 3.756855 4.023144 2.674111 4.583581 2.142828 41 H 4.854295 7.114141 6.284232 9.833054 6.940666 42 H 7.578833 9.969303 9.584112 13.946692 10.596000 43 H 6.468468 8.673357 8.596902 13.568369 9.808605 44 H 3.051035 4.669366 4.603725 9.546473 5.747920 45 H 2.622728 3.922803 3.446207 7.860211 4.307873 46 H 2.745969 4.789279 4.147813 8.479011 5.021823 47 H 2.699015 4.526453 4.395199 9.375785 5.558737 48 H 3.427152 5.714178 5.377776 10.156087 6.478976 21 22 23 24 25 21 C 0.000000 22 C 1.381191 0.000000 23 C 2.404627 1.398209 0.000000 24 C 2.780911 2.419440 1.397039 0.000000 25 C 2.408029 2.781637 2.405089 1.382439 0.000000 26 C 8.008402 9.051923 9.015347 7.915398 6.703969 27 C 8.707983 9.625592 9.393346 8.177295 7.083012 28 C 10.084963 11.007573 10.758209 9.523781 8.449135 29 C 10.814148 11.833812 11.713496 10.539287 9.387261 30 C 10.266511 11.379861 11.420320 10.344578 9.111336 31 C 8.908942 10.041369 10.136505 9.110157 7.849817 32 H 8.865446 9.429040 9.185373 8.334341 7.699562 33 H 8.961891 10.015001 10.222934 9.408323 8.283000 34 H 5.157488 6.035251 5.861714 4.733377 3.556572 35 H 6.795578 8.059070 8.379134 7.516640 6.144972 36 H 2.916533 4.237766 5.262876 5.277820 4.283168 37 H 1.080987 2.127697 3.379890 3.861707 3.391811 38 H 2.141361 1.080253 2.149961 3.396945 3.861857 39 H 3.861212 3.397267 2.149057 1.080316 2.142114 40 H 3.384749 3.861411 3.385649 2.138297 1.079812 41 H 8.293194 9.098718 8.733278 7.460548 6.463855 42 H 11.889288 12.900391 12.754527 11.560808 10.427967 43 H 10.972440 12.136085 12.262147 11.236879 9.973749 44 H 6.687526 7.863014 8.214855 7.473027 6.227261 45 H 5.275367 6.329723 6.569903 5.822551 4.659076 46 H 6.377677 7.351413 7.218506 6.058136 4.837162 47 H 6.760502 7.901808 8.039071 7.065472 5.763732 48 H 7.787969 8.875259 8.857422 7.736855 6.466211 26 27 28 29 30 26 C 0.000000 27 C 1.390833 0.000000 28 C 2.398573 1.382611 0.000000 29 C 2.816150 2.424559 1.382326 0.000000 30 C 2.437120 2.783446 2.377554 1.387806 0.000000 31 C 1.389725 2.373300 2.711830 2.385300 1.380104 32 H 5.178743 5.178408 5.775268 6.338647 6.332850 33 H 3.348738 4.237386 4.660489 4.382726 3.516525 34 H 3.182868 3.590378 4.972348 5.854268 5.615820 35 H 2.705637 3.936209 4.873952 4.943606 4.031485 36 H 7.236916 8.263456 9.533840 9.936424 9.106963 37 H 8.301991 9.139534 10.498262 11.111340 10.440508 38 H 10.024803 10.645612 12.028217 12.821692 12.319157 39 H 8.145532 8.225784 9.524782 10.635011 10.580053 40 H 5.891558 6.150086 7.497138 8.490511 8.311191 41 H 2.140624 1.078093 2.142526 3.396478 3.861446 42 H 3.895487 3.395114 2.139238 1.079608 2.158920 43 H 3.400065 3.862762 3.372160 2.159733 1.079913 44 H 2.888014 4.184196 5.161960 5.221840 4.250537 45 H 3.444789 4.433808 5.670351 6.125464 5.452680 46 H 3.357966 3.614176 4.719999 5.485966 5.323219 47 H 3.998281 4.616581 5.528612 5.916347 5.450224 48 H 2.665036 3.043323 3.800503 4.217830 3.951757 31 32 33 34 35 31 C 0.000000 32 H 5.777339 0.000000 33 H 2.903909 4.150496 0.000000 34 H 4.417875 5.328364 5.206747 0.000000 35 H 2.796829 7.018358 4.411512 3.507709 0.000000 36 H 7.757984 9.311902 8.051190 5.280340 5.198024 37 H 9.065191 9.280165 9.011794 5.694306 6.814263 38 H 10.966453 10.222904 10.806529 7.059285 8.929786 39 H 9.417439 8.375286 9.796349 5.000634 8.048081 40 H 7.106790 7.211455 7.774257 2.752215 5.593886 41 H 3.357672 5.079067 4.930351 3.150028 4.414384 42 H 3.376622 7.029022 5.155666 6.903068 5.941608 43 H 2.128635 7.017578 3.760922 6.533450 4.521937 44 H 2.960867 5.150208 2.559206 3.528360 2.456562 45 H 4.131710 4.665390 3.718640 2.379575 3.250735 46 H 4.350547 7.430481 6.365312 2.576704 3.053558 47 H 4.502248 8.585453 6.692138 3.867059 2.514010 48 H 3.200329 7.617697 5.754770 3.673518 2.478094 36 37 38 39 40 36 H 0.000000 37 H 2.284730 0.000000 38 H 4.695199 2.453406 0.000000 39 H 6.290535 4.941974 4.287494 0.000000 40 H 4.752440 4.282942 4.941646 2.469515 0.000000 41 H 8.187536 8.836908 10.142895 7.404767 5.479585 42 H 10.991446 12.189843 13.892930 11.618103 9.511744 43 H 9.598974 11.060877 13.041112 11.526521 9.219806 44 H 5.533388 6.674416 8.658819 8.025941 5.826482 45 H 4.823324 5.440321 7.167450 6.363118 4.327042 46 H 5.805696 6.821630 8.376244 6.277856 3.952036 47 H 5.428006 6.958959 8.833803 7.471409 5.094839 48 H 6.717778 8.080451 9.866877 7.989180 5.617857 41 42 43 44 45 41 H 0.000000 42 H 4.276047 0.000000 43 H 4.940818 2.519668 0.000000 44 H 4.642435 6.231230 4.703040 0.000000 45 H 4.475085 7.182379 6.118518 1.768799 0.000000 46 H 3.378604 6.438425 6.186475 4.648783 4.320618 47 H 4.729610 6.820744 6.076371 4.774674 4.899570 48 H 3.324077 5.107732 4.707153 4.427785 4.771649 46 47 48 46 H 0.000000 47 H 1.770397 0.000000 48 H 1.767691 1.767835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392136 0.0703568 0.0656624 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7267850411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6869625459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.004651 0.000155 0.000851 Rot= 1.000000 0.000024 -0.000040 0.000120 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= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1810. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1306 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1367 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965448 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041583 -0.000022244 0.000013400 2 9 0.000040925 -0.000024181 -0.000045708 3 9 0.000054503 -0.000021010 -0.000027900 4 8 0.000005432 -0.000027447 -0.000001861 5 7 0.000096721 0.000100131 -0.000063476 6 7 0.000005504 -0.000052116 0.000039370 7 7 0.000007781 0.000104697 -0.000049737 8 7 0.000035259 -0.000025261 -0.000038615 9 7 0.000114892 -0.000068492 -0.000036799 10 6 -0.000091065 -0.000070867 0.000030405 11 6 0.000020449 -0.000032177 -0.000015687 12 6 -0.000052929 -0.000039152 0.000043620 13 6 0.000025530 0.000043408 -0.000012193 14 6 -0.000118272 -0.000021340 -0.000015377 15 6 0.000039700 0.000011620 -0.000007627 16 6 0.000058361 0.000031140 0.000015335 17 6 0.000011021 0.000045451 -0.000010552 18 6 -0.000020827 -0.000010292 -0.000009207 19 6 -0.000224025 0.000120492 0.000106576 20 6 -0.000016819 0.000005071 -0.000013079 21 6 -0.000031065 0.000012038 0.000024340 22 6 0.000000548 -0.000015813 0.000099408 23 6 0.000079646 -0.000040237 -0.000112426 24 6 0.000044647 -0.000023072 -0.000021592 25 6 0.000035296 0.000000236 -0.000027551 26 6 -0.000007400 0.000024753 0.000050140 27 6 0.000006709 0.000024914 -0.000030200 28 6 -0.000019314 -0.000006262 0.000051587 29 6 -0.000039477 0.000023657 0.000009090 30 6 0.000002210 0.000022654 -0.000035090 31 6 -0.000014397 0.000000261 0.000050972 32 1 -0.000010173 -0.000005438 -0.000002585 33 1 -0.000011235 -0.000019599 0.000013448 34 1 -0.000000370 -0.000009019 0.000022775 35 1 0.000007471 -0.000023324 0.000011431 36 1 -0.000006088 0.000014003 -0.000003359 37 1 0.000014283 -0.000024289 0.000005146 38 1 -0.000016688 0.000005609 -0.000010422 39 1 -0.000011922 0.000003608 -0.000016459 40 1 0.000001861 -0.000005423 0.000011209 41 1 0.000003515 -0.000021591 -0.000016079 42 1 -0.000006745 0.000004587 -0.000006705 43 1 0.000008812 -0.000003327 -0.000004685 44 1 0.000048394 -0.000025784 0.000038514 45 1 -0.000013872 0.000025828 0.000000590 46 1 -0.000010090 -0.000015268 0.000000057 47 1 0.000003761 0.000022068 -0.000003457 48 1 -0.000008873 0.000006798 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224025 RMS 0.000042856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244858 RMS 0.000026679 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= -9.21D-07 DEPred=-1.52D-06 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 2.1213D-01 4.6284D-02 Trust test= 6.05D-01 RLast= 1.54D-02 DXMaxT set to 1.26D-01 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00133 0.00384 0.00490 0.00768 0.01068 Eigenvalues --- 0.01095 0.01297 0.01384 0.01688 0.01750 Eigenvalues --- 0.01762 0.01835 0.01847 0.01931 0.02118 Eigenvalues --- 0.02120 0.02128 0.02185 0.02193 0.02225 Eigenvalues --- 0.02227 0.02229 0.02254 0.02255 0.02262 Eigenvalues --- 0.02275 0.02281 0.02296 0.02299 0.02315 Eigenvalues --- 0.02320 0.02337 0.02397 0.02497 0.02552 Eigenvalues --- 0.02613 0.03530 0.04552 0.04957 0.05211 Eigenvalues --- 0.05406 0.05578 0.05653 0.05718 0.05943 Eigenvalues --- 0.06884 0.07245 0.08194 0.09719 0.12789 Eigenvalues --- 0.15752 0.15855 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16045 0.16158 0.16278 0.17572 Eigenvalues --- 0.18860 0.19654 0.21537 0.22035 0.22398 Eigenvalues --- 0.22814 0.23133 0.23392 0.23529 0.23791 Eigenvalues --- 0.24385 0.24583 0.24665 0.24939 0.24997 Eigenvalues --- 0.25000 0.25267 0.25466 0.26250 0.26784 Eigenvalues --- 0.27438 0.29507 0.29859 0.30080 0.31089 Eigenvalues --- 0.31321 0.33613 0.34799 0.34975 0.34994 Eigenvalues --- 0.35071 0.35116 0.35368 0.35681 0.35889 Eigenvalues --- 0.35946 0.35952 0.35997 0.36021 0.36050 Eigenvalues --- 0.36225 0.36294 0.36447 0.36492 0.38021 Eigenvalues --- 0.38472 0.39469 0.41537 0.42227 0.42913 Eigenvalues --- 0.43560 0.44309 0.44706 0.46105 0.46969 Eigenvalues --- 0.47313 0.47497 0.47717 0.47929 0.48078 Eigenvalues --- 0.48728 0.48858 0.49483 0.50075 0.52979 Eigenvalues --- 0.53347 0.53925 0.54496 0.56666 0.60212 Eigenvalues --- 0.64396 0.67509 1.29264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.15102675D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78294 0.47818 0.30066 -0.24281 -0.22646 RFO-DIIS coefs: -0.03650 -0.01591 0.02302 -0.06313 Iteration 1 RMS(Cart)= 0.00244042 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27483 0.00002 -0.00014 0.00009 -0.00005 3.27479 R2 3.23722 -0.00003 0.00004 -0.00008 -0.00004 3.23719 R3 2.56509 -0.00006 0.00008 -0.00010 -0.00002 2.56507 R4 2.53537 0.00006 -0.00008 0.00009 0.00002 2.53538 R5 2.65067 0.00003 -0.00006 0.00004 -0.00002 2.65066 R6 1.83444 0.00002 -0.00002 0.00004 0.00002 1.83446 R7 2.54792 -0.00006 0.00015 -0.00020 -0.00005 2.54787 R8 2.54043 -0.00002 -0.00003 0.00004 0.00001 2.54044 R9 2.72151 0.00003 -0.00009 0.00008 -0.00001 2.72150 R10 2.49181 -0.00002 0.00006 -0.00006 0.00000 2.49182 R11 2.56282 0.00006 -0.00011 0.00012 0.00002 2.56283 R12 2.48758 -0.00001 0.00012 -0.00014 -0.00002 2.48756 R13 2.45803 0.00001 -0.00001 0.00004 0.00003 2.45805 R14 2.60042 0.00002 -0.00004 0.00005 0.00001 2.60044 R15 2.18999 0.00008 -0.00004 0.00006 0.00002 2.19001 R16 2.03555 -0.00001 0.00006 -0.00007 -0.00001 2.03554 R17 2.03593 -0.00000 0.00003 -0.00004 -0.00001 2.03592 R18 2.92439 0.00001 -0.00018 0.00023 0.00006 2.92445 R19 2.05391 -0.00006 0.00005 -0.00011 -0.00006 2.05384 R20 2.05523 -0.00001 0.00007 -0.00006 0.00001 2.05524 R21 2.94962 0.00003 -0.00015 0.00022 0.00008 2.94970 R22 2.86659 0.00001 0.00009 -0.00004 0.00005 2.86664 R23 2.88953 -0.00001 -0.00001 -0.00001 -0.00002 2.88951 R24 2.83325 -0.00002 -0.00004 0.00003 -0.00001 2.83324 R25 2.05997 -0.00002 0.00007 -0.00011 -0.00003 2.05994 R26 2.05629 0.00000 -0.00000 0.00001 0.00001 2.05630 R27 2.05715 -0.00002 0.00002 -0.00005 -0.00003 2.05712 R28 2.05700 -0.00000 -0.00001 0.00001 0.00001 2.05701 R29 2.58350 0.00001 0.00002 0.00000 0.00003 2.58352 R30 2.03350 -0.00000 -0.00000 0.00000 0.00000 2.03350 R31 2.77052 0.00002 -0.00003 0.00005 0.00002 2.77054 R32 2.69813 -0.00005 0.00007 -0.00013 -0.00006 2.69807 R33 2.64215 0.00005 -0.00005 0.00011 0.00007 2.64222 R34 2.64106 0.00005 -0.00007 0.00014 0.00007 2.64113 R35 2.61007 0.00001 -0.00003 -0.00000 -0.00003 2.61004 R36 2.04277 -0.00002 0.00003 -0.00005 -0.00003 2.04274 R37 2.64223 0.00003 -0.00004 0.00010 0.00006 2.64229 R38 2.04138 -0.00001 0.00001 -0.00001 0.00000 2.04139 R39 2.64002 0.00004 -0.00005 0.00008 0.00003 2.64005 R40 2.61243 0.00000 -0.00000 -0.00002 -0.00002 2.61241 R41 2.04150 -0.00001 0.00001 -0.00000 0.00001 2.04151 R42 2.04055 -0.00001 0.00001 -0.00003 -0.00002 2.04053 R43 2.62829 0.00004 -0.00003 0.00005 0.00002 2.62831 R44 2.62620 -0.00000 0.00004 -0.00002 0.00002 2.62622 R45 2.61276 -0.00001 0.00003 -0.00001 0.00002 2.61278 R46 2.03730 0.00001 -0.00004 0.00004 0.00001 2.03731 R47 2.61222 0.00004 -0.00006 0.00008 0.00002 2.61223 R48 2.62257 -0.00003 0.00004 -0.00005 -0.00001 2.62256 R49 2.04016 0.00001 -0.00001 0.00002 0.00001 2.04017 R50 2.60802 0.00003 -0.00004 0.00005 0.00001 2.60803 R51 2.04074 -0.00001 0.00001 -0.00002 -0.00001 2.04073 A1 1.56147 -0.00002 0.00003 -0.00003 0.00000 1.56147 A2 1.86009 0.00000 0.00012 -0.00012 -0.00000 1.86009 A3 1.91568 0.00006 -0.00034 0.00041 0.00007 1.91574 A4 2.12427 -0.00003 0.00052 -0.00041 0.00010 2.12437 A5 2.24065 -0.00004 -0.00017 0.00001 -0.00016 2.24048 A6 1.78320 -0.00007 0.00058 -0.00067 -0.00009 1.78311 A7 1.78478 -0.00008 0.00046 -0.00053 -0.00006 1.78472 A8 1.95905 -0.00004 0.00005 -0.00009 -0.00004 1.95901 A9 2.01334 0.00008 -0.00064 0.00073 0.00009 2.01343 A10 2.12053 -0.00004 0.00033 -0.00040 -0.00007 2.12046 A11 2.14928 -0.00004 0.00031 -0.00033 -0.00002 2.14926 A12 1.92775 0.00001 -0.00007 0.00006 -0.00001 1.92774 A13 2.13811 -0.00003 0.00007 -0.00009 -0.00002 2.13809 A14 2.21728 0.00002 0.00000 0.00002 0.00002 2.21730 A15 1.97328 -0.00007 -0.00003 -0.00003 -0.00005 1.97323 A16 1.88176 0.00001 -0.00019 0.00001 -0.00018 1.88158 A17 1.88241 0.00003 0.00039 -0.00013 0.00026 1.88267 A18 1.92903 0.00002 -0.00033 0.00027 -0.00006 1.92897 A19 1.89564 0.00004 0.00003 0.00008 0.00012 1.89576 A20 1.90009 -0.00003 0.00014 -0.00023 -0.00009 1.90000 A21 1.91686 0.00001 -0.00007 0.00012 0.00005 1.91691 A22 1.92805 -0.00002 -0.00003 -0.00001 -0.00004 1.92801 A23 1.86499 0.00001 0.00038 -0.00037 0.00000 1.86499 A24 1.90171 0.00001 -0.00017 0.00014 -0.00003 1.90168 A25 1.93891 -0.00002 -0.00016 0.00012 -0.00004 1.93887 A26 1.91335 0.00001 0.00007 0.00000 0.00007 1.91341 A27 1.94024 -0.00001 0.00002 -0.00008 -0.00006 1.94018 A28 1.91835 -0.00004 -0.00007 -0.00012 -0.00018 1.91817 A29 1.87919 0.00002 -0.00005 0.00013 0.00009 1.87927 A30 1.91611 0.00004 -0.00016 0.00027 0.00011 1.91622 A31 1.91287 -0.00001 0.00009 -0.00009 0.00000 1.91287 A32 1.89624 0.00000 0.00016 -0.00012 0.00004 1.89628 A33 1.91598 0.00003 -0.00011 0.00016 0.00005 1.91603 A34 1.92885 -0.00002 0.00009 -0.00016 -0.00007 1.92878 A35 1.92799 -0.00001 0.00004 -0.00002 0.00001 1.92800 A36 1.89969 -0.00000 -0.00002 0.00000 -0.00001 1.89968 A37 1.89552 0.00000 -0.00008 0.00011 0.00002 1.89555 A38 1.89517 0.00000 0.00008 -0.00009 -0.00000 1.89517 A39 1.98525 0.00003 -0.00002 0.00005 0.00003 1.98528 A40 2.14712 -0.00003 0.00033 -0.00019 0.00015 2.14726 A41 2.15079 0.00000 -0.00031 0.00014 -0.00017 2.15062 A42 1.92900 0.00002 -0.00003 0.00003 0.00000 1.92901 A43 2.10852 -0.00002 -0.00007 -0.00005 -0.00012 2.10840 A44 2.24543 0.00000 0.00010 0.00002 0.00012 2.24555 A45 1.98995 0.00000 -0.00003 0.00004 0.00000 1.98995 A46 2.08533 0.00001 -0.00007 0.00002 -0.00006 2.08528 A47 2.20785 -0.00001 0.00011 -0.00006 0.00006 2.20791 A48 2.11596 -0.00001 0.00007 -0.00004 0.00003 2.11599 A49 2.09152 0.00000 -0.00000 -0.00002 -0.00002 2.09151 A50 2.07571 0.00000 -0.00007 0.00006 -0.00001 2.07569 A51 2.10829 0.00000 0.00004 -0.00002 0.00001 2.10831 A52 2.09660 0.00001 0.00002 0.00009 0.00011 2.09670 A53 2.07816 -0.00002 -0.00005 -0.00006 -0.00012 2.07804 A54 2.09092 -0.00003 0.00008 -0.00011 -0.00003 2.09089 A55 2.10167 -0.00000 0.00004 -0.00008 -0.00004 2.10162 A56 2.09057 0.00003 -0.00012 0.00019 0.00007 2.09064 A57 2.09402 -0.00007 0.00004 -0.00012 -0.00007 2.09395 A58 2.09665 0.00003 0.00011 -0.00008 0.00002 2.09667 A59 2.09251 0.00004 -0.00015 0.00020 0.00005 2.09256 A60 2.09149 -0.00002 0.00011 -0.00015 -0.00004 2.09145 A61 2.09073 0.00003 -0.00011 0.00019 0.00008 2.09080 A62 2.10096 -0.00001 0.00000 -0.00004 -0.00004 2.10092 A63 2.10742 -0.00000 0.00000 0.00002 0.00002 2.10744 A64 2.08042 0.00001 -0.00002 0.00006 0.00004 2.08046 A65 2.09533 -0.00001 0.00002 -0.00008 -0.00006 2.09527 A66 2.10191 0.00002 0.00000 -0.00003 -0.00003 2.10188 A67 2.13581 0.00001 -0.00004 0.00010 0.00007 2.13587 A68 2.04546 -0.00003 0.00004 -0.00007 -0.00004 2.04542 A69 2.08964 0.00001 -0.00002 0.00005 0.00003 2.08967 A70 2.08906 0.00001 -0.00006 0.00004 -0.00002 2.08904 A71 2.10447 -0.00002 0.00008 -0.00009 -0.00001 2.10446 A72 2.07019 -0.00001 0.00003 -0.00003 0.00000 2.07019 A73 2.07427 0.00001 -0.00003 0.00006 0.00002 2.07429 A74 2.13873 -0.00000 -0.00000 -0.00002 -0.00002 2.13870 A75 2.06382 -0.00000 0.00001 0.00000 0.00001 2.06383 A76 2.09733 0.00001 -0.00003 0.00004 0.00001 2.09734 A77 2.12201 -0.00001 0.00003 -0.00004 -0.00002 2.12199 A78 2.07749 -0.00000 0.00002 -0.00002 -0.00000 2.07749 A79 2.12296 -0.00001 0.00001 -0.00003 -0.00002 2.12293 A80 2.08273 0.00001 -0.00003 0.00005 0.00002 2.08276 A81 2.07519 0.00000 0.00003 -0.00001 0.00002 2.07521 A82 2.05655 -0.00002 0.00002 -0.00006 -0.00004 2.05652 A83 2.15122 0.00002 -0.00005 0.00007 0.00002 2.15124 A84 3.13733 0.00024 0.00144 0.00149 0.00293 3.14026 A85 3.14285 0.00001 0.00024 0.00001 0.00025 3.14310 D1 -0.00031 0.00002 0.00076 -0.00077 -0.00002 -0.00033 D2 3.13401 0.00001 0.00072 -0.00031 0.00041 3.13442 D3 0.00622 -0.00002 -0.00077 0.00071 -0.00006 0.00616 D4 -3.11406 -0.00001 -0.00043 0.00028 -0.00015 -3.11421 D5 1.20071 0.00001 0.00105 -0.00005 0.00100 1.20170 D6 -0.89744 -0.00000 0.00132 -0.00030 0.00103 -0.89642 D7 -2.97771 -0.00001 0.00104 -0.00007 0.00097 -2.97674 D8 0.00630 0.00001 -0.00011 0.00020 0.00009 0.00639 D9 3.07664 0.00000 -0.00004 0.00024 0.00019 3.07684 D10 -0.00834 -0.00001 0.00009 -0.00015 -0.00006 -0.00840 D11 -3.13950 -0.00000 -0.00038 0.00033 -0.00006 -3.13956 D12 -3.07260 -0.00000 -0.00003 -0.00016 -0.00019 -3.07279 D13 0.07942 0.00000 -0.00050 0.00031 -0.00019 0.07924 D14 -1.37840 -0.00002 0.00114 -0.00017 0.00097 -1.37744 D15 2.76701 -0.00001 0.00170 -0.00050 0.00120 2.76820 D16 0.71779 0.00000 0.00143 -0.00017 0.00126 0.71905 D17 1.67762 -0.00002 0.00122 -0.00012 0.00110 1.67872 D18 -0.46016 -0.00001 0.00178 -0.00045 0.00133 -0.45883 D19 -2.50937 0.00000 0.00151 -0.00012 0.00140 -2.50797 D20 -0.00248 -0.00000 0.00011 -0.00021 -0.00010 -0.00258 D21 3.13085 0.00000 -0.00011 0.00013 0.00002 3.13087 D22 -0.00228 -0.00000 -0.00006 0.00012 0.00006 -0.00222 D23 -3.13546 -0.00000 0.00016 -0.00021 -0.00006 -3.13551 D24 0.00624 0.00000 -0.00001 0.00002 0.00000 0.00624 D25 3.13682 -0.00000 0.00049 -0.00049 -0.00000 3.13682 D26 -0.00572 -0.00001 -0.00052 0.00061 0.00009 -0.00563 D27 -3.14003 -0.00001 -0.00048 0.00014 -0.00034 -3.14036 D28 0.01078 -0.00000 -0.00010 -0.00004 -0.00014 0.01065 D29 -3.14102 0.00000 0.00022 -0.00025 -0.00003 -3.14105 D30 1.22989 0.00003 0.00261 -0.00023 0.00238 1.23227 D31 -2.93922 0.00002 0.00242 -0.00008 0.00234 -2.93689 D32 -0.82956 0.00003 0.00229 0.00009 0.00237 -0.82719 D33 -2.94211 0.00001 0.00211 -0.00004 0.00207 -2.94003 D34 -0.82804 -0.00000 0.00192 0.00011 0.00204 -0.82600 D35 1.28162 0.00000 0.00180 0.00027 0.00207 1.28369 D36 -0.85872 0.00001 0.00211 -0.00011 0.00200 -0.85672 D37 1.25535 0.00000 0.00192 0.00004 0.00196 1.25731 D38 -2.91817 0.00001 0.00179 0.00020 0.00199 -2.91618 D39 -0.97036 -0.00001 0.00014 0.00006 0.00020 -0.97016 D40 1.15472 0.00000 -0.00009 0.00027 0.00018 1.15490 D41 -3.06577 -0.00000 0.00005 0.00014 0.00018 -3.06559 D42 -3.07758 -0.00002 0.00036 -0.00017 0.00019 -3.07739 D43 -0.95249 -0.00000 0.00013 0.00004 0.00017 -0.95233 D44 1.11020 -0.00001 0.00026 -0.00010 0.00017 1.11037 D45 1.08036 -0.00001 0.00062 -0.00040 0.00022 1.08058 D46 -3.07774 0.00001 0.00039 -0.00019 0.00020 -3.07754 D47 -1.01505 0.00000 0.00052 -0.00033 0.00020 -1.01485 D48 0.07585 -0.00000 -0.00010 -0.00000 -0.00011 0.07574 D49 -3.07021 -0.00001 0.00018 -0.00037 -0.00020 -3.07040 D50 2.16647 0.00000 -0.00005 -0.00002 -0.00007 2.16639 D51 -0.97959 -0.00000 0.00023 -0.00039 -0.00016 -0.97975 D52 -2.01392 0.00001 -0.00032 0.00022 -0.00010 -2.01402 D53 1.12321 0.00000 -0.00004 -0.00015 -0.00019 1.12302 D54 1.01509 -0.00001 -0.00053 0.00077 0.00024 1.01533 D55 3.11068 -0.00001 -0.00057 0.00078 0.00022 3.11089 D56 -1.07480 -0.00002 -0.00038 0.00055 0.00018 -1.07462 D57 -1.11131 0.00002 -0.00035 0.00079 0.00044 -1.11087 D58 0.98428 0.00002 -0.00039 0.00080 0.00041 0.98469 D59 3.08200 0.00001 -0.00020 0.00057 0.00037 3.08236 D60 3.09040 0.00001 -0.00052 0.00083 0.00031 3.09072 D61 -1.09719 0.00001 -0.00055 0.00084 0.00029 -1.09691 D62 1.00052 -0.00001 -0.00036 0.00061 0.00025 1.00076 D63 2.29952 0.00000 -0.00141 -0.00014 -0.00156 2.29796 D64 -0.85003 0.00000 -0.00145 0.00036 -0.00109 -0.85112 D65 -1.84425 -0.00001 -0.00153 -0.00014 -0.00167 -1.84593 D66 1.28938 -0.00001 -0.00157 0.00036 -0.00121 1.28818 D67 0.24740 0.00000 -0.00141 -0.00017 -0.00158 0.24582 D68 -2.90215 -0.00000 -0.00145 0.00034 -0.00111 -2.90326 D69 -0.01081 0.00002 0.00067 -0.00054 0.00012 -0.01069 D70 -3.14135 0.00001 0.00032 -0.00031 0.00001 -3.14134 D71 3.10734 0.00001 0.00028 -0.00007 0.00021 3.10755 D72 -0.02320 0.00000 -0.00006 0.00016 0.00010 -0.02310 D73 2.90417 0.00002 0.00167 0.00077 0.00244 2.90661 D74 -0.23730 0.00002 0.00175 0.00070 0.00245 -0.23485 D75 -0.24903 0.00002 0.00204 0.00053 0.00256 -0.24647 D76 2.89269 0.00002 0.00211 0.00046 0.00257 2.89526 D77 3.13295 0.00000 0.00018 -0.00002 0.00016 3.13312 D78 -0.02645 0.00001 0.00021 0.00016 0.00037 -0.02608 D79 -0.00876 0.00000 0.00011 0.00005 0.00016 -0.00861 D80 3.11502 0.00001 0.00013 0.00023 0.00037 3.11539 D81 -3.13609 -0.00000 -0.00017 0.00002 -0.00015 -3.13624 D82 -0.00180 -0.00000 -0.00013 -0.00001 -0.00014 -0.00194 D83 0.00562 -0.00000 -0.00010 -0.00004 -0.00015 0.00548 D84 3.13991 -0.00000 -0.00006 -0.00007 -0.00013 3.13978 D85 0.00570 0.00000 -0.00004 -0.00000 -0.00005 0.00565 D86 3.13845 0.00000 -0.00002 0.00006 0.00004 3.13849 D87 -3.11827 -0.00001 -0.00007 -0.00019 -0.00026 -3.11853 D88 0.01448 -0.00000 -0.00005 -0.00012 -0.00017 0.01431 D89 3.13968 -0.00000 -0.00000 -0.00004 -0.00004 3.13964 D90 0.00058 -0.00000 -0.00003 -0.00004 -0.00007 0.00051 D91 0.00687 -0.00000 -0.00002 -0.00010 -0.00013 0.00675 D92 -3.13223 -0.00000 -0.00005 -0.00011 -0.00016 -3.13239 D93 3.14042 0.00000 0.00001 0.00004 0.00005 3.14047 D94 0.00140 0.00000 -0.00003 0.00006 0.00003 0.00143 D95 -0.00367 0.00000 0.00003 0.00005 0.00008 -0.00359 D96 3.14049 0.00000 -0.00000 0.00007 0.00007 3.14056 D97 0.00052 -0.00000 0.00003 -0.00000 0.00003 0.00055 D98 -3.13371 -0.00000 -0.00001 0.00003 0.00001 -3.13369 D99 3.13953 0.00000 0.00007 -0.00003 0.00005 3.13957 D100 0.00530 -0.00000 0.00003 0.00000 0.00003 0.00533 D101 3.13399 -0.00000 0.00017 -0.00015 0.00002 3.13401 D102 -0.01379 0.00001 -0.00009 0.00018 0.00009 -0.01370 D103 -0.00337 0.00000 -0.00009 0.00020 0.00011 -0.00326 D104 3.13203 0.00001 -0.00036 0.00053 0.00018 3.13221 D105 0.03040 -0.00000 -0.00055 0.00037 -0.00019 0.03021 D106 -3.13436 0.00000 -0.00018 0.00012 -0.00005 -3.13442 D107 -3.11552 -0.00001 -0.00028 0.00001 -0.00028 -3.11579 D108 0.00290 -0.00000 0.00010 -0.00024 -0.00014 0.00276 D109 -3.14036 -0.00000 0.00002 -0.00004 -0.00002 -3.14038 D110 -0.00057 -0.00000 0.00009 -0.00009 0.00000 -0.00057 D111 0.00748 -0.00001 0.00028 -0.00038 -0.00009 0.00738 D112 -3.13592 -0.00001 0.00035 -0.00042 -0.00007 -3.13599 D113 -3.13832 0.00000 -0.00000 -0.00005 -0.00005 -3.13837 D114 -0.00342 0.00000 -0.00002 0.00006 0.00004 -0.00338 D115 0.00509 0.00000 -0.00007 -0.00001 -0.00008 0.00501 D116 3.13999 0.00000 -0.00009 0.00010 0.00002 3.14000 D117 -0.00547 -0.00000 0.00007 -0.00002 0.00005 -0.00543 D118 3.13178 0.00000 0.00006 0.00006 0.00012 3.13190 D119 -3.14027 -0.00000 0.00008 -0.00013 -0.00005 -3.14032 D120 -0.00302 0.00000 0.00007 -0.00005 0.00002 -0.00299 D121 3.12023 0.00001 0.00029 -0.00009 0.00020 3.12043 D122 0.00158 0.00000 -0.00009 0.00015 0.00007 0.00164 D123 -0.01713 0.00000 0.00030 -0.00017 0.00013 -0.01700 D124 -3.13578 -0.00000 -0.00008 0.00007 -0.00001 -3.13579 Item Value Threshold Converged? Maximum Force 0.000245 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.014486 0.000006 NO RMS Displacement 0.002440 0.000004 NO Predicted change in Energy=-8.417249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901292 8.087902 6.692870 2 9 0 -1.723580 11.016655 3.033557 3 9 0 2.312805 9.212664 -0.085254 4 8 0 1.183139 8.321360 4.470458 5 7 0 1.080186 11.279405 4.989907 6 7 0 2.354514 11.069126 5.376847 7 7 0 2.179570 13.007306 4.226723 8 7 0 -0.474009 7.322966 6.509156 9 7 0 3.563436 4.010193 12.042077 10 6 0 2.969656 12.132103 4.896830 11 6 0 0.997967 12.432169 4.303150 12 6 0 0.044400 10.309492 5.235812 13 6 0 0.064628 9.133062 4.230568 14 6 0 -1.251631 8.308945 4.387866 15 6 0 -1.244715 7.078913 3.479569 16 6 0 -1.420537 7.884565 5.815881 17 6 0 -2.169988 7.365958 8.063460 18 6 0 -0.873977 7.025847 7.791878 19 6 0 2.813029 4.523477 11.323407 20 6 0 0.071682 6.388046 8.712971 21 6 0 -0.186425 6.320774 10.085494 22 6 0 0.706160 5.708947 10.943749 23 6 0 1.886578 5.154713 10.439255 24 6 0 2.158279 5.222578 9.070557 25 6 0 1.256290 5.834034 8.219883 26 6 0 0.183755 9.635818 2.804310 27 6 0 1.217694 9.193922 1.985686 28 6 0 1.307283 9.654713 0.685192 29 6 0 0.400589 10.550162 0.149537 30 6 0 -0.632325 11.002286 0.958650 31 6 0 -0.718608 10.539361 2.255937 32 1 0 4.026053 12.284410 5.042105 33 1 0 0.069682 12.800133 3.898677 34 1 0 1.029150 7.882433 5.322513 35 1 0 -2.083544 8.959057 4.116700 36 1 0 -2.728364 7.215746 8.970987 37 1 0 -1.084946 6.764258 10.491059 38 1 0 0.501892 5.663011 12.003520 39 1 0 3.071252 4.794669 8.682657 40 1 0 1.459285 5.882019 7.160419 41 1 0 1.945652 8.499266 2.372757 42 1 0 0.507911 10.885978 -0.870892 43 1 0 -1.365722 11.708757 0.599161 44 1 0 -0.910838 10.826533 5.198062 45 1 0 0.189993 9.912546 6.237849 46 1 0 -0.385621 6.453328 3.713368 47 1 0 -2.153044 6.495710 3.620335 48 1 0 -1.182706 7.377694 2.434693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832718 0.000000 3 F 8.625245 5.410524 0.000000 4 O 4.655769 4.216434 4.777560 0.000000 5 N 5.379399 3.428914 5.616763 3.005072 0.000000 6 N 6.184101 4.703681 5.769119 3.121519 1.348277 7 N 7.489831 4.541026 5.745451 4.796913 2.185574 8 N 2.551584 5.223462 7.404292 2.810555 4.514095 9 N 9.329225 12.577618 13.255261 9.032242 10.427899 10 C 7.351826 5.171313 5.811689 4.230272 2.075055 11 C 6.307744 3.319995 5.599294 4.118377 1.344343 12 C 3.966810 2.911316 5.887481 2.415608 1.440157 13 C 3.993991 2.859798 4.866925 1.402667 2.492939 14 C 2.843112 3.064079 5.790571 2.436202 3.824063 15 C 3.753346 3.991747 5.469626 2.901725 5.032934 16 C 1.732943 4.200374 7.108099 2.963120 4.296602 17 C 1.713046 6.231115 9.481946 5.006588 5.943520 18 C 2.538855 6.268173 8.774221 4.116055 5.455506 19 C 8.173155 11.465766 12.344887 8.002710 9.421174 20 C 3.976039 7.543390 9.508410 4.792907 6.229260 21 C 4.690751 8.610688 10.865233 6.116100 7.222003 22 C 6.061610 9.830897 11.683161 6.996835 8.161993 23 C 6.750015 10.111378 11.287778 6.793307 8.237567 24 C 6.281938 9.224182 9.988671 5.631542 7.382353 25 C 4.969625 7.914364 9.028104 4.500036 6.333705 26 C 5.199467 2.365839 3.614068 2.345766 2.877812 27 C 6.351921 3.615450 2.342736 2.633752 3.659712 28 C 7.500613 4.068887 1.341666 4.015157 4.606710 29 C 7.731775 3.612102 2.345335 4.924459 4.941946 30 C 6.820785 2.344415 3.600871 4.776617 4.388682 31 C 5.519069 1.357376 4.053488 3.666098 3.355282 32 H 8.265821 6.220912 6.217769 4.910673 3.113019 33 H 6.232119 2.673016 5.811475 4.650390 2.127091 34 H 4.167549 4.758171 5.715001 0.970756 3.413598 35 H 2.839767 2.352973 6.086757 3.347091 4.019415 36 H 2.445482 7.121065 10.555405 6.064404 6.845975 37 H 4.413319 8.608430 11.375315 6.619397 7.438886 38 H 6.757571 10.680564 12.728625 8.017352 9.003836 39 H 7.104640 9.675528 9.847344 5.809057 7.723506 40 H 4.909089 7.316154 8.020067 3.641776 5.829804 41 H 6.505801 4.498574 2.585644 2.239068 3.915058 42 H 8.755705 4.499039 2.583572 5.963490 5.901800 43 H 7.252713 2.556042 4.497829 5.740914 5.044350 44 H 3.700872 2.319866 6.396083 3.345151 2.052462 45 H 3.618343 3.892083 6.706549 2.577185 2.053804 46 H 4.228222 4.803772 5.415253 2.554160 5.202803 47 H 3.540540 4.579049 6.407577 3.896899 5.934075 48 H 4.646504 3.727361 4.683572 3.260685 5.183932 6 7 8 9 10 6 N 0.000000 7 N 2.260516 0.000000 8 N 4.828704 6.675530 0.000000 9 N 9.783421 11.997620 7.608458 0.000000 10 C 1.318612 1.356193 6.130761 10.833862 0.000000 11 C 2.202482 1.316362 5.756486 11.721872 2.080877 12 C 2.435890 3.585444 3.287779 9.919175 3.463227 13 C 3.210277 4.413928 2.959483 9.975225 4.228161 14 C 4.647684 5.820112 2.465101 10.012546 5.717941 15 C 5.698764 6.886930 3.135594 10.288435 6.730846 16 C 4.958345 6.459772 1.300746 8.866581 6.177380 17 C 6.434474 8.090983 2.300881 7.743559 7.691530 18 C 5.709959 7.603441 1.376092 6.844632 7.016315 19 C 8.855356 11.078788 6.466743 1.158904 9.960754 20 C 6.184946 8.269475 2.455331 5.378613 7.480333 21 C 7.153640 9.199610 3.725223 4.819591 8.405631 22 C 7.901834 10.027732 4.864511 3.500873 9.107447 23 C 7.799181 10.017216 5.071427 2.586661 8.976387 24 C 6.918390 9.168706 4.230998 3.503465 8.112945 25 C 6.057651 8.261573 2.852620 4.822705 7.324205 26 C 3.658485 4.168149 4.416766 11.331648 4.286178 27 C 4.038406 4.526516 5.179200 11.554417 4.491885 28 C 5.010877 4.954110 6.521396 12.881369 5.161283 29 C 5.604634 5.081907 7.185017 13.935828 5.624894 30 C 5.333493 4.754699 6.661124 13.759946 5.455274 31 C 4.411894 4.286512 5.338061 12.519364 4.807747 32 H 2.093564 2.144044 6.857020 10.847870 1.077161 33 H 3.225187 2.145265 6.091762 12.481359 3.138857 34 H 3.451746 5.365495 1.995147 8.159006 4.691105 35 H 5.073137 5.880014 3.315305 10.917474 6.017612 36 H 7.321340 8.951984 3.339794 7.700254 8.557848 37 H 7.517775 9.427333 4.067057 5.621209 8.749226 38 H 8.750490 10.827365 5.822015 3.479417 9.921898 39 H 7.128176 9.386045 4.866751 3.484731 8.257164 40 H 5.557756 7.739193 2.497619 5.635757 6.816789 41 H 3.974407 4.879993 4.934393 10.782613 4.540599 42 H 6.517494 5.768895 8.253746 14.945146 6.393718 43 H 6.088971 5.235889 7.413391 14.645983 6.119206 44 H 3.279228 3.905111 3.766267 10.645288 4.105300 45 H 2.600799 4.192921 2.687086 8.939068 3.801486 46 H 5.619706 7.056795 2.929251 9.535793 6.701265 47 H 6.657293 7.844752 3.442209 10.477675 7.722721 48 H 5.898717 6.797706 4.136000 11.232442 6.775591 11 12 13 14 15 11 C 0.000000 12 C 2.506971 0.000000 13 C 3.429358 1.547551 0.000000 14 C 4.697749 2.530000 1.560912 0.000000 15 C 5.862188 3.896518 2.549099 1.529061 0.000000 16 C 5.368260 2.891849 2.505528 1.499284 2.477568 17 C 7.059912 4.643652 4.775691 3.904177 4.685145 18 C 6.701023 4.261363 4.243143 3.657357 4.328542 19 C 10.729672 8.843194 8.894400 8.885547 9.193548 20 C 7.538962 5.241099 5.256149 4.914015 5.440468 21 C 8.496318 6.283515 6.500165 6.127843 6.732979 22 C 9.454333 7.360943 7.563261 7.319326 7.835605 23 C 9.560480 7.552562 7.595694 7.511115 7.870500 24 C 8.720819 6.711963 6.565117 6.563592 6.803345 25 C 7.677428 5.513899 5.312088 5.205690 5.502302 26 C 3.275521 2.526947 1.516960 2.515666 3.005705 27 C 3.988127 3.631037 2.524433 3.556855 3.573291 28 C 4.571603 4.767783 3.792889 4.697758 4.577771 29 C 4.599056 5.104409 4.333112 5.071126 5.083867 30 C 3.985988 4.385435 3.832126 4.404219 4.703499 31 C 3.274207 3.084587 2.547607 3.131132 3.707932 32 H 3.120447 4.448750 5.126644 6.639751 7.570978 33 H 1.077363 2.826988 3.682063 4.707010 5.885205 34 H 4.662635 2.620661 1.920084 2.501488 3.035219 35 H 4.646825 2.757578 2.158213 1.090072 2.155112 36 H 7.930026 5.586682 5.826532 4.937694 5.689957 37 H 8.646037 6.439078 6.791649 6.297841 7.020365 38 H 10.264661 8.221980 8.523569 8.250696 8.815506 39 H 9.044887 7.173273 6.905254 7.034392 7.135647 40 H 7.161094 5.030759 4.593298 4.574504 4.721529 41 H 4.482437 3.884426 2.718715 3.784111 3.663451 42 H 5.422321 6.151342 5.412403 6.114868 6.040856 43 H 4.453076 5.044296 4.676240 5.091761 5.454067 44 H 2.649994 1.086847 2.180693 2.666610 4.136345 45 H 3.277863 1.087586 2.156963 2.841171 4.206658 46 H 6.165119 4.168064 2.766079 2.155976 1.088146 47 H 6.755490 4.688653 3.499440 2.165518 1.088578 48 H 5.813276 4.236449 2.803984 2.164916 1.088522 16 17 18 19 20 16 C 0.000000 17 C 2.425334 0.000000 18 C 2.222766 1.367142 0.000000 19 C 7.717049 6.598289 5.685733 0.000000 20 C 3.586003 2.530467 1.466108 4.219713 0.000000 21 C 4.711483 3.019198 2.496103 3.709370 1.398201 22 C 5.962482 4.394767 3.763688 2.447116 2.416632 23 C 6.305925 5.195165 4.257982 1.427759 2.791956 24 C 5.521505 4.933784 3.752516 2.448014 2.416624 25 C 4.141172 3.756414 2.478234 3.711180 1.397627 26 C 3.835387 6.192821 5.727703 10.277360 6.743357 27 C 4.831673 7.194246 6.541215 10.561779 7.378526 28 C 6.074405 8.471639 7.885038 11.906657 8.754603 29 C 6.521453 8.909388 8.511797 12.922700 9.527003 30 C 5.825302 8.128075 7.909707 12.699355 9.050764 31 C 4.495980 6.775272 6.558625 11.440381 7.716946 32 H 7.044338 8.468216 7.695714 10.057746 7.992460 33 H 5.482629 7.203596 7.027793 11.452319 8.018247 34 H 2.498876 4.244293 3.233171 7.104614 3.826897 35 H 2.116914 4.257036 4.325192 9.776882 5.690413 36 H 3.480291 1.076082 2.205700 6.594636 2.931197 37 H 4.819232 2.726279 2.720021 4.572539 2.154280 38 H 6.849665 5.055991 4.635543 2.665041 3.396832 39 H 6.159710 5.870735 4.619142 2.667168 3.396644 40 H 3.756508 4.023579 2.674172 4.583527 2.142878 41 H 4.854295 7.113858 6.283959 9.832262 6.940268 42 H 7.578939 9.969169 9.584039 13.946179 10.595853 43 H 6.468509 8.673091 8.596897 13.568333 9.808670 44 H 3.049043 4.665998 4.601570 9.545446 5.746311 45 H 2.623846 3.922687 3.446747 7.860361 4.308401 46 H 2.745915 4.789589 4.147350 8.477522 5.020898 47 H 2.699242 4.527580 4.395319 9.374908 5.558411 48 H 3.427231 5.714708 5.377596 10.154885 6.478400 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.404618 1.398240 0.000000 24 C 2.780965 2.419514 1.397054 0.000000 25 C 2.408080 2.781678 2.405068 1.382429 0.000000 26 C 8.008882 9.052275 9.015115 7.914625 6.703158 27 C 8.708238 9.625674 9.392840 8.176287 7.082058 28 C 10.085237 11.007653 10.757664 9.522729 8.448181 29 C 10.814599 11.834092 11.713126 10.538369 9.386403 30 C 10.267164 11.380386 11.420195 10.343864 9.110609 31 C 8.909638 10.041959 10.136475 9.109539 7.849138 32 H 8.873877 9.438633 9.194518 8.341850 7.705660 33 H 8.962387 10.016140 10.224124 9.409034 8.282958 34 H 5.157750 6.035450 5.861458 4.732610 3.555599 35 H 6.796036 8.059421 8.379117 7.516318 6.144621 36 H 2.916257 4.237710 5.263208 5.278439 4.283778 37 H 1.080973 2.127598 3.379834 3.861750 3.391894 38 H 2.141321 1.080254 2.150034 3.397038 3.861900 39 H 3.861270 3.397366 2.149121 1.080320 2.142084 40 H 3.384809 3.861442 3.385604 2.138243 1.079802 41 H 8.293243 9.098578 8.732578 7.459385 6.462783 42 H 11.889726 12.900646 12.754118 11.559854 10.427099 43 H 10.973223 12.136759 12.262153 11.236265 9.973100 44 H 6.686825 7.862397 8.213719 7.471279 6.225182 45 H 5.277014 6.331047 6.570174 5.821871 4.658294 46 H 6.376617 7.350136 7.217122 6.056868 4.836122 47 H 6.759917 7.901040 8.038314 7.064935 5.763438 48 H 7.787452 8.874489 8.856363 7.735722 6.465293 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398611 1.382621 0.000000 29 C 2.816178 2.424560 1.382334 0.000000 30 C 2.437146 2.783443 2.377564 1.387801 0.000000 31 C 1.389735 2.373291 2.711841 2.385297 1.380108 32 H 5.175521 5.174910 5.769724 6.331574 6.326052 33 H 3.350155 4.240545 4.663884 4.384965 3.516934 34 H 3.182829 3.590260 4.972232 5.854191 5.615806 35 H 2.705738 3.936312 4.874104 4.943775 4.031637 36 H 7.236373 8.263110 9.533594 9.936129 9.106526 37 H 8.303106 9.140393 10.499168 11.112469 10.441866 38 H 10.025461 10.645971 12.028586 12.822301 12.320043 39 H 8.144281 8.224264 9.523186 10.633545 10.578812 40 H 5.890134 6.148572 7.495659 8.489103 8.309868 41 H 2.140623 1.078097 2.142534 3.396483 3.861447 42 H 3.895521 3.395126 2.139253 1.079613 2.158909 43 H 3.400094 3.862757 3.372159 2.159713 1.079910 44 H 2.888942 4.185143 5.163257 5.223392 4.252185 45 H 3.444679 4.433224 5.669817 6.125231 5.452860 46 H 3.358395 3.614742 4.720661 5.486626 5.323753 47 H 3.998350 4.616741 5.528854 5.916592 5.450355 48 H 2.665137 3.043388 3.800739 4.218212 3.952124 31 32 33 34 35 31 C 0.000000 32 H 5.772325 0.000000 33 H 2.903633 4.150454 0.000000 34 H 4.417897 5.332678 5.208806 0.000000 35 H 2.796935 7.017230 4.408830 3.507416 0.000000 36 H 7.757411 9.313947 8.046289 5.279654 5.197984 37 H 9.066578 9.288998 9.012461 5.695049 6.815189 38 H 10.967396 10.233471 10.808043 7.059722 8.930304 39 H 9.416329 8.382212 9.797108 4.999503 8.047485 40 H 7.105491 7.215689 7.773691 2.750377 5.593213 41 H 3.357665 5.077480 4.934080 3.149844 4.414426 42 H 3.376619 7.021144 5.157986 6.902987 5.941778 43 H 2.128650 7.010162 3.760092 6.533470 4.522079 44 H 2.962350 5.150011 2.558303 3.527997 2.456024 45 H 4.132079 4.665930 3.718113 2.379786 3.252289 46 H 4.350937 7.431684 6.365812 2.575513 3.053571 47 H 4.502255 8.585553 6.690570 3.866106 2.513819 48 H 3.200544 7.616143 5.754526 3.672407 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.283699 0.000000 38 H 4.694869 2.453231 0.000000 39 H 6.291287 4.942022 4.287628 0.000000 40 H 4.753251 4.283062 4.941678 2.469407 0.000000 41 H 8.187215 8.837511 10.142996 7.403097 5.477978 42 H 10.991208 12.190967 13.893519 11.616585 9.510346 43 H 9.598511 11.062393 13.042179 11.525375 9.218550 44 H 5.529570 6.674444 8.658638 8.023890 5.823792 45 H 4.822818 5.443067 7.169294 6.361713 4.325204 46 H 5.806228 6.820765 8.374897 6.276540 3.951232 47 H 5.429450 6.958434 8.832885 7.470871 5.094874 48 H 6.718514 8.080278 9.866126 7.987817 5.616908 41 42 43 44 45 41 H 0.000000 42 H 4.276067 0.000000 43 H 4.940817 2.519628 0.000000 44 H 4.643065 6.232863 4.704799 0.000000 45 H 4.474219 7.182120 6.118940 1.768717 0.000000 46 H 3.379043 6.439116 6.186956 4.648128 4.320940 47 H 4.729693 6.821015 6.076449 4.773712 4.900609 48 H 3.323910 5.108144 4.707524 4.427710 4.772188 46 47 48 46 H 0.000000 47 H 1.770378 0.000000 48 H 1.767712 1.767823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392631 0.0703416 0.0656644 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7932014020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7533755950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.002564 0.000285 -0.000023 Rot= 1.000000 0.000002 -0.000029 0.000064 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= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2596 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2324 102. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965516 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042607 -0.000019811 0.000002988 2 9 0.000039216 -0.000024662 -0.000010879 3 9 0.000047788 -0.000019304 -0.000024848 4 8 0.000012412 -0.000033999 0.000001824 5 7 0.000053698 0.000105134 -0.000038564 6 7 -0.000002259 -0.000025596 0.000036009 7 7 0.000021199 0.000082511 -0.000031932 8 7 0.000002970 -0.000018474 -0.000025044 9 7 0.000036395 -0.000026314 0.000037894 10 6 -0.000042987 -0.000066593 0.000017986 11 6 0.000013008 -0.000032103 -0.000005189 12 6 -0.000041533 -0.000043962 0.000007081 13 6 0.000003790 0.000048744 -0.000022957 14 6 -0.000095981 -0.000030728 -0.000025902 15 6 0.000036193 0.000010400 -0.000000031 16 6 0.000080117 0.000035754 0.000005538 17 6 0.000011877 0.000038154 -0.000015287 18 6 -0.000010134 -0.000016774 0.000004326 19 6 -0.000056666 0.000032491 -0.000057368 20 6 -0.000010581 0.000000045 -0.000002735 21 6 -0.000028570 0.000012022 -0.000000049 22 6 0.000018389 -0.000018214 0.000054271 23 6 -0.000012909 0.000003058 -0.000003172 24 6 0.000052328 -0.000029659 -0.000000894 25 6 0.000006105 0.000009249 -0.000008298 26 6 -0.000019754 0.000009344 0.000031571 27 6 0.000006584 0.000024549 -0.000029305 28 6 -0.000023966 0.000000828 0.000060528 29 6 -0.000030692 0.000015408 0.000001319 30 6 0.000005801 0.000014113 -0.000030394 31 6 -0.000009669 -0.000011210 0.000043631 32 1 -0.000005096 -0.000000856 -0.000003098 33 1 -0.000002273 -0.000013076 0.000016058 34 1 0.000003302 -0.000001184 0.000020801 35 1 0.000008546 -0.000013926 0.000010068 36 1 -0.000000005 0.000012312 -0.000004090 37 1 0.000007915 -0.000016268 -0.000000414 38 1 -0.000009512 0.000003214 -0.000011154 39 1 -0.000012393 0.000002842 -0.000005972 40 1 -0.000001084 -0.000002849 0.000008385 41 1 0.000004562 -0.000015641 -0.000016385 42 1 -0.000004985 0.000004271 -0.000003344 43 1 0.000007337 -0.000001639 -0.000002029 44 1 0.000014422 -0.000005616 0.000025297 45 1 -0.000005911 0.000016482 -0.000005072 46 1 -0.000012627 -0.000011801 -0.000002517 47 1 -0.000004858 0.000011363 -0.000004467 48 1 -0.000006896 0.000007970 0.000005817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105134 RMS 0.000027451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060383 RMS 0.000016271 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= -6.83D-07 DEPred=-8.42D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 1.01D-02 DXMaxT set to 1.26D-01 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00387 0.00516 0.00785 0.01068 Eigenvalues --- 0.01107 0.01271 0.01390 0.01687 0.01762 Eigenvalues --- 0.01802 0.01832 0.01850 0.01937 0.02114 Eigenvalues --- 0.02125 0.02170 0.02186 0.02192 0.02225 Eigenvalues --- 0.02227 0.02229 0.02255 0.02256 0.02262 Eigenvalues --- 0.02272 0.02281 0.02299 0.02306 0.02319 Eigenvalues --- 0.02321 0.02360 0.02396 0.02515 0.02559 Eigenvalues --- 0.02615 0.03556 0.04590 0.04966 0.05338 Eigenvalues --- 0.05506 0.05599 0.05654 0.05713 0.05954 Eigenvalues --- 0.07104 0.08104 0.08195 0.09698 0.12793 Eigenvalues --- 0.15806 0.15865 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16064 0.16116 0.16245 0.17449 Eigenvalues --- 0.19034 0.19674 0.21533 0.22050 0.22399 Eigenvalues --- 0.22767 0.23018 0.23444 0.23530 0.23860 Eigenvalues --- 0.24357 0.24637 0.24861 0.24949 0.25000 Eigenvalues --- 0.25015 0.25178 0.25778 0.26148 0.26669 Eigenvalues --- 0.28116 0.29498 0.29872 0.30692 0.31168 Eigenvalues --- 0.31683 0.33578 0.34830 0.34974 0.35013 Eigenvalues --- 0.35075 0.35139 0.35407 0.35727 0.35863 Eigenvalues --- 0.35950 0.35972 0.35997 0.36016 0.36041 Eigenvalues --- 0.36232 0.36291 0.36460 0.36489 0.38128 Eigenvalues --- 0.38574 0.40246 0.41411 0.42206 0.42913 Eigenvalues --- 0.43564 0.44358 0.45181 0.46105 0.46897 Eigenvalues --- 0.47313 0.47462 0.47535 0.47968 0.48274 Eigenvalues --- 0.48599 0.48981 0.49286 0.50096 0.53026 Eigenvalues --- 0.53368 0.53573 0.54485 0.56762 0.60281 Eigenvalues --- 0.64406 0.67948 1.28972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.58229963D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96460 0.15354 0.19069 -0.16709 -0.11106 RFO-DIIS coefs: -0.08992 0.03870 0.01111 0.03699 -0.02756 Iteration 1 RMS(Cart)= 0.00106331 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27479 0.00002 0.00001 0.00000 0.00001 3.27479 R2 3.23719 -0.00002 -0.00003 -0.00002 -0.00004 3.23714 R3 2.56507 -0.00004 0.00002 -0.00007 -0.00004 2.56503 R4 2.53538 0.00006 -0.00006 0.00010 0.00004 2.53542 R5 2.65066 0.00004 -0.00006 0.00008 0.00002 2.65067 R6 1.83446 0.00002 -0.00003 0.00005 0.00002 1.83448 R7 2.54787 -0.00003 0.00017 -0.00022 -0.00004 2.54783 R8 2.54044 -0.00002 -0.00005 0.00005 -0.00001 2.54043 R9 2.72150 0.00006 -0.00004 0.00009 0.00005 2.72156 R10 2.49182 -0.00002 0.00003 -0.00004 -0.00001 2.49180 R11 2.56283 0.00004 -0.00003 0.00008 0.00005 2.56288 R12 2.48756 0.00002 0.00016 -0.00014 0.00002 2.48758 R13 2.45805 0.00001 -0.00001 0.00003 0.00002 2.45807 R14 2.60044 0.00002 0.00002 0.00001 0.00003 2.60047 R15 2.19001 0.00006 -0.00000 0.00004 0.00003 2.19004 R16 2.03554 -0.00001 0.00006 -0.00007 -0.00001 2.03553 R17 2.03592 -0.00001 0.00000 -0.00002 -0.00001 2.03591 R18 2.92445 0.00002 -0.00003 0.00010 0.00006 2.92451 R19 2.05384 -0.00002 0.00000 -0.00005 -0.00005 2.05380 R20 2.05524 -0.00001 0.00001 -0.00001 -0.00001 2.05523 R21 2.94970 0.00002 0.00009 0.00002 0.00011 2.94981 R22 2.86664 -0.00002 0.00016 -0.00017 -0.00000 2.86663 R23 2.88951 -0.00001 -0.00001 -0.00002 -0.00004 2.88947 R24 2.83324 -0.00002 0.00006 -0.00009 -0.00004 2.83320 R25 2.05994 -0.00002 -0.00001 -0.00003 -0.00004 2.05989 R26 2.05630 -0.00000 0.00000 -0.00001 -0.00000 2.05630 R27 2.05712 -0.00000 -0.00004 0.00002 -0.00002 2.05710 R28 2.05701 -0.00000 0.00003 -0.00003 -0.00000 2.05701 R29 2.58352 0.00001 0.00001 0.00001 0.00002 2.58355 R30 2.03350 -0.00001 0.00002 -0.00003 -0.00001 2.03349 R31 2.77054 0.00002 -0.00004 0.00009 0.00005 2.77059 R32 2.69807 -0.00003 -0.00005 -0.00002 -0.00006 2.69801 R33 2.64222 0.00002 0.00006 0.00000 0.00006 2.64227 R34 2.64113 0.00002 0.00008 -0.00002 0.00006 2.64119 R35 2.61004 0.00002 -0.00008 0.00008 0.00000 2.61004 R36 2.04274 -0.00001 -0.00000 -0.00003 -0.00003 2.04271 R37 2.64229 0.00001 0.00009 -0.00006 0.00004 2.64233 R38 2.04139 -0.00001 0.00002 -0.00003 -0.00001 2.04137 R39 2.64005 0.00001 0.00004 -0.00002 0.00002 2.64007 R40 2.61241 0.00002 -0.00007 0.00008 0.00001 2.61242 R41 2.04151 -0.00001 0.00003 -0.00004 -0.00001 2.04150 R42 2.04053 -0.00001 -0.00000 -0.00002 -0.00002 2.04051 R43 2.62831 0.00002 0.00004 -0.00000 0.00004 2.62835 R44 2.62622 -0.00004 0.00000 -0.00005 -0.00004 2.62618 R45 2.61278 -0.00002 0.00007 -0.00007 -0.00001 2.61277 R46 2.03731 0.00001 -0.00003 0.00004 0.00001 2.03732 R47 2.61223 0.00003 0.00001 0.00004 0.00005 2.61228 R48 2.62256 -0.00002 -0.00000 -0.00002 -0.00003 2.62254 R49 2.04017 0.00000 0.00001 0.00000 0.00001 2.04018 R50 2.60803 0.00002 -0.00000 0.00003 0.00003 2.60805 R51 2.04073 -0.00001 0.00000 -0.00001 -0.00001 2.04072 A1 1.56147 -0.00001 0.00009 -0.00012 -0.00003 1.56144 A2 1.86009 0.00000 -0.00007 0.00012 0.00005 1.86013 A3 1.91574 0.00003 -0.00037 0.00041 0.00005 1.91579 A4 2.12437 -0.00006 0.00038 -0.00042 -0.00004 2.12433 A5 2.24048 0.00003 -0.00001 -0.00000 -0.00001 2.24048 A6 1.78311 -0.00003 0.00069 -0.00074 -0.00005 1.78305 A7 1.78472 -0.00005 0.00054 -0.00062 -0.00008 1.78464 A8 1.95901 -0.00002 -0.00003 -0.00001 -0.00004 1.95897 A9 2.01343 0.00004 -0.00076 0.00083 0.00007 2.01350 A10 2.12046 -0.00002 0.00039 -0.00043 -0.00004 2.12043 A11 2.14926 -0.00002 0.00037 -0.00041 -0.00004 2.14922 A12 1.92774 0.00001 -0.00009 0.00011 0.00001 1.92775 A13 2.13809 -0.00002 -0.00005 -0.00005 -0.00010 2.13800 A14 2.21730 0.00001 0.00015 -0.00006 0.00008 2.21738 A15 1.97323 -0.00001 -0.00007 0.00003 -0.00004 1.97319 A16 1.88158 0.00001 0.00010 -0.00014 -0.00004 1.88154 A17 1.88267 -0.00001 0.00016 -0.00006 0.00010 1.88277 A18 1.92897 0.00001 -0.00018 0.00016 -0.00002 1.92896 A19 1.89576 0.00002 0.00003 0.00008 0.00012 1.89587 A20 1.90000 -0.00001 -0.00004 -0.00009 -0.00013 1.89987 A21 1.91691 0.00000 0.00002 0.00007 0.00009 1.91700 A22 1.92801 -0.00001 -0.00001 -0.00005 -0.00007 1.92795 A23 1.86499 0.00002 0.00027 -0.00012 0.00015 1.86514 A24 1.90168 0.00001 -0.00013 0.00009 -0.00004 1.90164 A25 1.93887 -0.00001 -0.00022 0.00009 -0.00014 1.93873 A26 1.91341 -0.00001 0.00008 -0.00008 0.00000 1.91341 A27 1.94018 0.00001 -0.00010 0.00007 -0.00002 1.94016 A28 1.91817 -0.00004 -0.00004 -0.00020 -0.00025 1.91792 A29 1.87927 0.00001 0.00008 0.00000 0.00008 1.87935 A30 1.91622 0.00003 0.00008 0.00009 0.00017 1.91639 A31 1.91287 -0.00001 -0.00004 0.00004 0.00000 1.91288 A32 1.89628 0.00000 0.00003 -0.00001 0.00002 1.89630 A33 1.91603 0.00003 -0.00007 0.00020 0.00013 1.91616 A34 1.92878 -0.00001 -0.00004 -0.00005 -0.00009 1.92869 A35 1.92800 -0.00001 0.00008 -0.00013 -0.00005 1.92795 A36 1.89968 -0.00000 0.00001 -0.00002 -0.00001 1.89967 A37 1.89555 0.00000 -0.00001 0.00007 0.00005 1.89560 A38 1.89517 0.00000 0.00003 -0.00006 -0.00003 1.89513 A39 1.98528 0.00002 -0.00005 0.00009 0.00004 1.98532 A40 2.14726 -0.00004 0.00018 -0.00019 -0.00002 2.14725 A41 2.15062 0.00003 -0.00013 0.00010 -0.00003 2.15060 A42 1.92901 0.00002 -0.00012 0.00017 0.00005 1.92905 A43 2.10840 -0.00002 -0.00001 -0.00011 -0.00012 2.10827 A44 2.24555 -0.00001 0.00012 -0.00006 0.00007 2.24562 A45 1.98995 -0.00001 0.00011 -0.00013 -0.00002 1.98993 A46 2.08528 0.00002 -0.00013 0.00012 -0.00001 2.08527 A47 2.20791 -0.00001 0.00002 0.00001 0.00003 2.20794 A48 2.11599 0.00000 0.00001 0.00003 0.00004 2.11602 A49 2.09151 0.00000 -0.00005 0.00004 -0.00001 2.09150 A50 2.07569 -0.00001 0.00004 -0.00007 -0.00003 2.07566 A51 2.10831 0.00000 -0.00003 0.00004 0.00002 2.10832 A52 2.09670 0.00001 0.00011 -0.00002 0.00009 2.09679 A53 2.07804 -0.00001 -0.00008 -0.00002 -0.00010 2.07794 A54 2.09089 -0.00001 -0.00001 -0.00002 -0.00003 2.09086 A55 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3.14000 0.00000 -0.00008 0.00014 0.00006 3.14006 D117 -0.00543 -0.00000 0.00008 -0.00010 -0.00002 -0.00545 D118 3.13190 -0.00000 0.00012 -0.00009 0.00003 3.13193 D119 -3.14032 -0.00000 -0.00004 -0.00000 -0.00005 -3.14037 D120 -0.00299 -0.00000 -0.00000 0.00001 0.00001 -0.00299 D121 3.12043 0.00000 0.00000 0.00009 0.00009 3.12052 D122 0.00164 -0.00000 0.00010 -0.00008 0.00002 0.00167 D123 -0.01700 0.00000 -0.00004 0.00008 0.00004 -0.01696 D124 -3.13579 -0.00000 0.00006 -0.00009 -0.00003 -3.13581 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.007029 0.000006 NO RMS Displacement 0.001063 0.000004 NO Predicted change in Energy=-2.091568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900631 8.089703 6.693404 2 9 0 -1.723129 11.016352 3.033939 3 9 0 2.312933 9.212576 -0.085388 4 8 0 1.183278 8.320980 4.470752 5 7 0 1.079945 11.279594 4.989423 6 7 0 2.354495 11.069559 5.375686 7 7 0 2.178445 13.007946 4.225949 8 7 0 -0.474085 7.322432 6.509071 9 7 0 3.562934 4.009161 12.041966 10 6 0 2.969093 12.132738 4.895440 11 6 0 0.997044 12.432444 4.302901 12 6 0 0.044516 10.309368 5.235763 13 6 0 0.064885 9.132793 4.230640 14 6 0 -1.251481 8.308726 4.387873 15 6 0 -1.244439 7.078567 3.479780 16 6 0 -1.420328 7.884799 5.816009 17 6 0 -2.169247 7.368279 8.064196 18 6 0 -0.873798 7.026367 7.792134 19 6 0 2.812641 4.522567 11.323236 20 6 0 0.071634 6.388046 8.713137 21 6 0 -0.187124 6.319370 10.085500 22 6 0 0.705351 5.707232 10.943651 23 6 0 1.886302 5.154046 10.439197 24 6 0 2.158644 5.223180 9.070679 25 6 0 1.256747 5.834956 8.220134 26 6 0 0.184105 9.635578 2.804402 27 6 0 1.217948 9.193690 1.985622 28 6 0 1.307474 9.654624 0.685177 29 6 0 0.400762 10.550190 0.149687 30 6 0 -0.632044 11.002291 0.958925 31 6 0 -0.718227 10.539207 2.256176 32 1 0 4.025533 12.285257 5.040146 33 1 0 0.068393 12.800147 3.899044 34 1 0 1.029030 7.881895 5.322692 35 1 0 -2.083364 8.958763 4.116528 36 1 0 -2.727349 7.219466 8.972117 37 1 0 -1.086140 6.761793 10.491079 38 1 0 0.500510 5.660213 12.003258 39 1 0 3.071979 4.796048 8.682788 40 1 0 1.460234 5.883921 7.160822 41 1 0 1.945822 8.498808 2.372463 42 1 0 0.507980 10.886095 -0.870730 43 1 0 -1.365440 11.708815 0.599550 44 1 0 -0.910861 10.826108 5.198121 45 1 0 0.190305 9.912695 6.237876 46 1 0 -0.385738 6.452637 3.714093 47 1 0 -2.153080 6.495771 3.620142 48 1 0 -1.181818 7.377220 2.434906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831508 0.000000 3 F 8.625202 5.410508 0.000000 4 O 4.655318 4.216238 4.778020 0.000000 5 N 5.378098 3.427891 5.616629 3.005511 0.000000 6 N 6.183225 4.702513 5.768313 3.121752 1.348255 7 N 7.488288 4.539781 5.745480 4.797701 2.185588 8 N 2.551628 5.223189 7.404526 2.810462 4.514806 9 N 9.329287 12.577271 13.255593 9.032044 10.428940 10 C 7.350678 5.169956 5.810898 4.230720 2.074986 11 C 6.306011 3.318874 5.599660 4.119102 1.344339 12 C 3.965541 2.910743 5.887556 2.415721 1.440186 13 C 3.993436 2.859525 4.867051 1.402675 2.492960 14 C 2.843087 3.063793 5.790687 2.436200 3.824064 15 C 3.754030 3.991750 5.469855 2.901625 5.032933 16 C 1.732947 4.199789 7.108214 2.962893 4.296422 17 C 1.713022 6.229843 9.481935 5.005987 5.942210 18 C 2.538886 6.267517 8.774401 4.115721 5.455478 19 C 8.173205 11.465378 12.345145 8.002456 9.422146 20 C 3.976093 7.542923 9.508703 4.792684 6.229766 21 C 4.690790 8.610776 10.865904 6.116358 7.223523 22 C 6.061672 9.830962 11.683812 6.997036 8.163600 23 C 6.750093 10.111007 11.288072 6.793088 8.238482 24 C 6.282090 9.223407 9.988626 5.630900 7.382438 25 C 4.969765 7.913478 9.028041 4.499286 6.333469 26 C 5.199006 2.365748 3.614101 2.345898 2.877435 27 C 6.351747 3.615383 2.342740 2.634141 3.659625 28 C 7.500394 4.068849 1.341687 4.015546 4.606389 29 C 7.731328 3.612081 2.345393 4.924766 4.941292 30 C 6.820111 2.344428 3.600911 4.776794 4.387792 31 C 5.518328 1.357354 4.053493 3.666142 3.354435 32 H 8.264846 6.219493 6.216547 4.911019 3.112943 33 H 6.229915 2.672056 5.812428 4.651103 2.127027 34 H 4.167046 4.757898 5.715457 0.970768 3.414384 35 H 2.839627 2.352752 6.086703 3.347118 4.019295 36 H 2.445377 7.119463 10.555345 6.063713 6.844120 37 H 4.413395 8.609063 11.376365 6.620095 7.441147 38 H 6.757568 10.680893 12.729474 8.017761 9.005946 39 H 7.104778 9.674437 9.846968 5.808061 7.723051 40 H 4.909286 7.314835 8.019638 3.640389 5.828626 41 H 6.505844 4.498530 2.585588 2.239624 3.915481 42 H 8.755259 4.499028 2.583657 5.963831 5.901133 43 H 7.251885 2.556109 4.497863 5.741045 5.043325 44 H 3.699049 2.319409 6.396234 3.345169 2.052441 45 H 3.617276 3.891594 6.706667 2.577262 2.053901 46 H 4.228589 4.804031 5.416285 2.554418 5.203288 47 H 3.541806 4.578662 6.407593 3.896949 5.933999 48 H 4.647232 3.727619 4.683342 3.260220 5.183595 6 7 8 9 10 6 N 0.000000 7 N 2.260583 0.000000 8 N 4.829739 6.676349 0.000000 9 N 9.785133 11.999378 7.608430 0.000000 10 C 1.318604 1.356220 6.131747 10.835958 0.000000 11 C 2.202498 1.316371 5.757051 11.722995 2.080842 12 C 2.435872 3.585485 3.288168 9.919490 3.463185 13 C 3.210063 4.414065 2.959585 9.975207 4.228008 14 C 4.647691 5.820075 2.465077 10.012492 5.717861 15 C 5.698666 6.886976 3.135206 10.288009 6.730719 16 C 4.958413 6.459573 1.300757 8.866567 6.177333 17 C 6.433646 8.089524 2.300889 7.743657 7.690489 18 C 5.710385 7.603496 1.376109 6.844647 7.016671 19 C 8.856994 11.080404 6.466684 1.158921 9.962718 20 C 6.186000 8.270223 2.455360 5.378603 7.481415 21 C 7.155869 9.201483 3.725496 4.819518 8.407953 22 C 7.904205 10.029853 4.864714 3.500789 9.110023 23 C 7.800746 10.018659 5.071411 2.586644 8.978186 24 C 6.918922 9.169209 4.230834 3.503487 8.113658 25 C 6.057804 8.261647 2.852384 4.822700 7.324464 26 C 3.657648 4.167860 4.416834 11.331621 4.285371 27 C 4.037716 4.526606 5.179399 11.554582 4.491274 28 C 5.009906 4.953829 6.521565 12.881576 5.160264 29 C 5.603381 5.081007 7.185092 13.935950 5.623429 30 C 5.332140 4.753414 6.661114 13.759924 5.453645 31 C 4.410696 4.285486 5.338011 12.519246 4.806390 32 H 2.093532 2.144045 6.858129 10.850495 1.077157 33 H 3.225162 2.145313 6.091953 12.482004 3.138838 34 H 3.452660 5.366600 1.994956 8.158883 4.692127 35 H 5.073020 5.879700 3.315362 10.917501 6.017321 36 H 7.320018 8.949828 3.339819 7.700499 8.556225 37 H 7.520775 9.429942 4.067593 5.621042 8.752322 38 H 8.753456 10.830105 5.822276 3.479355 9.925148 39 H 7.128018 9.386005 4.866439 3.484869 8.257215 40 H 5.556730 7.738284 2.497135 5.635747 6.815887 41 H 3.974307 4.880763 4.934708 10.782916 4.540698 42 H 6.516209 5.767915 8.253824 14.945323 6.392175 43 H 6.087531 5.234275 7.413320 14.645901 6.117398 44 H 3.279230 3.905042 3.766312 10.645366 4.105234 45 H 2.601043 4.192986 2.687828 8.939452 3.801630 46 H 5.620118 7.057557 2.928523 9.534991 6.701792 47 H 6.657304 7.844586 3.442136 10.477746 7.722592 48 H 5.898056 6.797373 4.135542 11.231745 6.774898 11 12 13 14 15 11 C 0.000000 12 C 2.506989 0.000000 13 C 3.429554 1.547584 0.000000 14 C 4.697674 2.530038 1.560970 0.000000 15 C 5.862233 3.896531 2.549111 1.529043 0.000000 16 C 5.367891 2.891537 2.505342 1.499265 2.477683 17 C 7.058223 4.642282 4.775040 3.904112 4.685731 18 C 6.700781 4.261036 4.242923 3.657333 4.328567 19 C 10.730688 8.843467 8.894339 8.885457 9.193087 20 C 7.539318 5.241148 5.256088 4.914017 5.440303 21 C 8.497669 6.284400 6.500633 6.128079 6.732743 22 C 9.455851 7.361816 7.563675 7.319507 7.835280 23 C 9.561380 7.552830 7.595667 7.511072 7.870121 24 C 8.720924 6.711589 6.564669 6.563400 6.803058 25 C 7.677174 5.513287 5.311527 5.205474 5.502131 26 C 3.275490 2.526854 1.516958 2.515715 3.005857 27 C 3.988497 3.631129 2.524553 3.556972 3.573458 28 C 4.571715 4.767765 3.792973 4.697834 4.578006 29 C 4.598655 5.104222 4.333129 5.071123 5.084130 30 C 3.985153 4.385114 3.832083 4.404166 4.703759 31 C 3.273467 3.084241 2.547503 3.131059 3.708117 32 H 3.120406 4.448696 5.126407 6.639663 7.570796 33 H 1.077357 2.826901 3.682316 4.706791 5.885217 34 H 4.663529 2.620964 1.920130 2.501360 3.034852 35 H 4.646517 2.757661 2.158306 1.090049 2.155082 36 H 7.927662 5.584896 5.825718 4.937607 5.690750 37 H 8.648092 6.440654 6.792613 6.298370 7.020236 38 H 10.266701 8.223233 8.524210 8.250950 8.815115 39 H 9.044518 7.172462 6.904461 7.034025 7.135310 40 H 7.159987 5.029383 4.592182 4.574093 4.721494 41 H 4.483332 3.884788 2.718949 3.784277 3.663469 42 H 5.421885 6.151152 5.412428 6.114854 6.041124 43 H 4.451941 5.043897 4.676167 5.091658 5.454316 44 H 2.649875 1.086822 2.180692 2.666409 4.136185 45 H 3.277818 1.087582 2.157074 2.841474 4.206882 46 H 6.165783 4.168329 2.766427 2.156051 1.088145 47 H 6.755260 4.688622 3.499423 2.165432 1.088568 48 H 5.813101 4.236294 2.803742 2.164864 1.088521 16 17 18 19 20 16 C 0.000000 17 C 2.425287 0.000000 18 C 2.222762 1.367153 0.000000 19 C 7.717006 6.598380 5.685730 0.000000 20 C 3.586025 2.530519 1.466132 4.219686 0.000000 21 C 4.711679 3.019054 2.496176 3.709323 1.398231 22 C 5.962636 4.394729 3.763760 2.447077 2.416670 23 C 6.305924 5.195279 4.258013 1.427724 2.791963 24 C 5.521426 4.934075 3.752582 2.447975 2.416684 25 C 4.141063 3.756704 2.478278 3.711121 1.397660 26 C 3.835258 6.192281 5.727531 10.277286 6.743312 27 C 4.831724 7.194044 6.541274 10.561888 7.378695 28 C 6.074423 8.471415 7.885082 11.906798 8.754769 29 C 6.521341 8.908926 8.511688 12.922756 9.527038 30 C 5.825068 8.127356 7.909435 12.699277 9.050648 31 C 4.495690 6.774462 6.558283 11.440217 7.716759 32 H 7.044387 8.467399 7.696285 10.060203 7.993827 33 H 5.481942 7.201438 7.027120 11.452854 8.018138 34 H 2.498545 4.243657 3.232774 7.104427 3.826658 35 H 2.116896 4.256889 4.325192 9.776878 5.690468 36 H 3.480228 1.076077 2.205742 6.594885 2.931320 37 H 4.819658 2.725932 2.720183 4.572429 2.154345 38 H 6.849850 5.055818 4.635586 2.665074 3.396847 39 H 6.159515 5.871071 4.619172 2.667212 3.396682 40 H 3.756285 4.023995 2.674218 4.583446 2.142903 41 H 4.854481 7.113910 6.284201 9.832508 6.940609 42 H 7.578827 9.968725 9.583946 13.946281 10.595912 43 H 6.468195 8.672214 8.596528 13.568197 9.808469 44 H 3.048383 4.664172 4.600903 9.545477 5.746044 45 H 2.623827 3.921349 3.446581 7.860726 4.308613 46 H 2.745818 4.789854 4.147021 8.476666 5.020339 47 H 2.699659 4.528924 4.395863 9.374944 5.558737 48 H 3.427300 5.715244 5.377534 10.154170 6.478102 21 22 23 24 25 21 C 0.000000 22 C 1.381176 0.000000 23 C 2.404615 1.398261 0.000000 24 C 2.781028 2.419585 1.397065 0.000000 25 C 2.408113 2.781708 2.405041 1.382432 0.000000 26 C 8.009334 9.052677 9.015081 7.914183 6.702643 27 C 8.708844 9.626236 9.392994 8.176056 7.081789 28 C 10.085822 11.008212 10.757841 9.522543 8.447958 29 C 10.815074 11.834555 11.713207 10.538088 9.386067 30 C 10.267525 11.380731 11.420140 10.343434 9.110106 31 C 8.909961 10.042249 10.136338 9.109006 7.848521 32 H 8.876591 9.441684 9.196751 8.342865 7.706158 33 H 8.963147 10.017068 10.224542 9.408793 8.282384 34 H 5.157989 6.035653 5.861288 4.732040 3.554853 35 H 6.796378 8.059714 8.379156 7.516172 6.144436 36 H 2.915911 4.237597 5.263464 5.278996 4.284316 37 H 1.080955 2.127524 3.379785 3.861799 3.391952 38 H 2.141290 1.080249 2.150095 3.397120 3.861924 39 H 3.861329 3.397453 2.149178 1.080316 2.142067 40 H 3.384840 3.861458 3.385556 2.138202 1.079789 41 H 8.293995 9.099282 8.732879 7.459299 6.462677 42 H 11.890211 12.901131 12.754238 11.559624 10.426814 43 H 10.973504 12.137034 12.262033 11.235776 9.972531 44 H 6.687372 7.862960 8.213725 7.470701 6.224361 45 H 5.278129 6.332101 6.570558 5.821571 4.657745 46 H 6.375894 7.349327 7.216337 6.056275 4.835668 47 H 6.759952 7.901026 8.038429 7.065325 5.763984 48 H 7.787172 8.874064 8.855763 7.735119 6.464831 26 27 28 29 30 26 C 0.000000 27 C 1.390862 0.000000 28 C 2.398632 1.382618 0.000000 29 C 2.816198 2.424571 1.382359 0.000000 30 C 2.437169 2.783454 2.377578 1.387786 0.000000 31 C 1.389712 2.373265 2.711824 2.385279 1.380122 32 H 5.174545 5.174015 5.768346 6.329771 6.324190 33 H 3.350541 4.241366 4.664608 4.385254 3.516702 34 H 3.182937 3.590617 4.972589 5.854443 5.615916 35 H 2.705766 3.936320 4.874031 4.943617 4.031475 36 H 7.235666 8.262810 9.533266 9.935495 9.105565 37 H 8.304045 9.141430 10.500170 11.113381 10.442700 38 H 10.026095 10.646746 12.029358 12.822986 12.320624 39 H 8.143481 8.223668 9.522658 10.632938 10.578058 40 H 5.889128 6.147843 7.495033 8.488378 8.308963 41 H 2.140669 1.078103 2.142505 3.396485 3.861465 42 H 3.895547 3.395149 2.139289 1.079619 2.158887 43 H 3.400114 3.862763 3.372165 2.159689 1.079905 44 H 2.888980 4.185304 5.163337 5.223330 4.252007 45 H 3.444644 4.433360 5.669843 6.125091 5.452596 46 H 3.359073 3.615632 4.721654 5.487578 5.324563 47 H 3.998281 4.616736 5.528816 5.916459 5.450170 48 H 2.665043 3.043074 3.800618 4.218356 3.952457 31 32 33 34 35 31 C 0.000000 32 H 5.770826 0.000000 33 H 2.903383 4.150443 0.000000 34 H 4.417888 5.333709 5.209491 0.000000 35 H 2.796839 7.016926 4.408355 3.507346 0.000000 36 H 7.756359 9.312574 8.043397 5.278967 5.197751 37 H 9.067405 9.292498 9.013856 5.695682 6.815867 38 H 10.967930 10.237281 10.809425 7.060111 8.930697 39 H 9.415459 8.382503 9.796496 4.998633 8.047142 40 H 7.104430 7.214923 7.772425 2.748919 5.592805 41 H 3.357663 5.077294 4.935251 3.150388 4.414483 42 H 3.376604 7.019208 5.158253 6.903274 5.941584 43 H 2.128680 7.008121 3.759460 6.533519 4.521873 44 H 2.962172 5.149957 2.558002 3.528043 2.455929 45 H 4.131813 4.666109 3.717846 2.380161 3.252641 46 H 4.351565 7.432171 6.366421 2.575255 3.053614 47 H 4.502063 8.585442 6.690133 3.865985 2.513481 48 H 3.200785 7.615287 5.754552 3.671765 2.478290 36 37 38 39 40 36 H 0.000000 37 H 2.282603 0.000000 38 H 4.694482 2.453084 0.000000 39 H 6.291969 4.942067 4.287745 0.000000 40 H 4.753979 4.283140 4.941690 2.469326 0.000000 41 H 8.187226 8.838662 10.143903 7.402626 5.477392 42 H 10.990594 12.191874 13.894224 11.616043 9.509698 43 H 9.597339 11.063154 13.042695 11.524572 9.217598 44 H 5.527254 6.675686 8.659580 8.022938 5.822327 45 H 4.821023 5.444927 7.170736 6.360952 4.323837 46 H 5.806718 6.820094 8.373985 6.275988 3.951075 47 H 5.431128 6.958369 8.832685 7.471324 5.095765 48 H 6.719277 8.080213 9.865683 7.987069 5.616464 41 42 43 44 45 41 H 0.000000 42 H 4.276076 0.000000 43 H 4.940831 2.519582 0.000000 44 H 4.643415 6.232790 4.704537 0.000000 45 H 4.474632 7.181970 6.118587 1.768610 0.000000 46 H 3.379787 6.440100 6.187697 4.648154 4.321262 47 H 4.729679 6.820859 6.076198 4.773357 4.900954 48 H 3.323250 5.108312 4.707968 4.427596 4.772205 46 47 48 46 H 0.000000 47 H 1.770363 0.000000 48 H 1.767743 1.767792 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393060 0.0703360 0.0656655 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8420933230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8022658329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.001592 0.000088 0.000157 Rot= 1.000000 0.000004 -0.000019 0.000039 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3565 3316. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1368 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965536 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011648 0.000028500 0.000014382 2 9 0.000014074 -0.000005842 -0.000014838 3 9 0.000030024 -0.000011687 -0.000016907 4 8 0.000010452 -0.000013172 -0.000020807 5 7 0.000014357 0.000081224 -0.000012848 6 7 0.000005350 -0.000016871 0.000012819 7 7 0.000022372 0.000037285 -0.000026217 8 7 -0.000016620 0.000011952 -0.000006111 9 7 0.000013199 -0.000012250 0.000009862 10 6 -0.000017926 -0.000033528 0.000025821 11 6 0.000006908 -0.000029737 0.000002928 12 6 -0.000023895 -0.000041000 -0.000002156 13 6 -0.000013191 0.000049566 -0.000015925 14 6 -0.000050874 -0.000033493 -0.000022432 15 6 0.000024536 0.000010685 0.000004198 16 6 0.000056275 -0.000020700 -0.000013308 17 6 -0.000004503 -0.000013128 -0.000023881 18 6 0.000003823 0.000002963 0.000020753 19 6 -0.000019598 0.000008247 -0.000008953 20 6 0.000000656 0.000000323 0.000000632 21 6 -0.000011423 0.000001326 -0.000017227 22 6 0.000022595 -0.000015486 0.000020090 23 6 -0.000015112 0.000005276 -0.000009573 24 6 0.000020960 -0.000016399 0.000011242 25 6 -0.000013705 0.000015088 0.000001725 26 6 -0.000000619 -0.000013346 0.000019735 27 6 0.000001087 0.000013108 -0.000012497 28 6 -0.000025231 0.000005246 0.000049929 29 6 -0.000009098 0.000005458 -0.000004817 30 6 0.000004029 0.000005690 -0.000016022 31 6 -0.000009924 -0.000008354 0.000025182 32 1 -0.000000804 0.000002158 -0.000002049 33 1 0.000001209 -0.000003283 0.000011946 34 1 -0.000000289 0.000004354 0.000010852 35 1 0.000005405 -0.000004118 0.000008342 36 1 0.000000290 0.000004444 -0.000004297 37 1 0.000001186 -0.000008543 -0.000000327 38 1 -0.000002198 -0.000000390 -0.000007179 39 1 -0.000009182 0.000000840 0.000000304 40 1 -0.000002949 -0.000000198 0.000001904 41 1 0.000006162 -0.000009091 -0.000007733 42 1 -0.000002189 0.000002638 0.000000910 43 1 0.000004109 0.000000550 -0.000000483 44 1 0.000004838 0.000002521 0.000021008 45 1 0.000010267 0.000007896 -0.000005713 46 1 -0.000010735 -0.000004178 -0.000002595 47 1 -0.000009311 0.000001827 -0.000003570 48 1 -0.000003136 0.000005628 0.000003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081224 RMS 0.000017392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050690 RMS 0.000009948 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.98D-07 DEPred=-2.09D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 6.33D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00386 0.00513 0.00783 0.00973 Eigenvalues --- 0.01107 0.01216 0.01385 0.01686 0.01764 Eigenvalues --- 0.01806 0.01845 0.01886 0.01932 0.02111 Eigenvalues --- 0.02124 0.02185 0.02190 0.02220 0.02227 Eigenvalues --- 0.02229 0.02252 0.02256 0.02260 0.02264 Eigenvalues --- 0.02281 0.02299 0.02303 0.02315 0.02320 Eigenvalues --- 0.02337 0.02392 0.02462 0.02543 0.02577 Eigenvalues --- 0.02896 0.03879 0.04593 0.04993 0.05344 Eigenvalues --- 0.05490 0.05619 0.05706 0.05898 0.06393 Eigenvalues --- 0.07149 0.08057 0.08266 0.09646 0.12776 Eigenvalues --- 0.15754 0.15818 0.15898 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16017 0.16151 0.16296 0.17313 Eigenvalues --- 0.18978 0.19633 0.21283 0.22041 0.22389 Eigenvalues --- 0.22534 0.22912 0.23447 0.23541 0.23793 Eigenvalues --- 0.24406 0.24586 0.24741 0.24949 0.24988 Eigenvalues --- 0.25003 0.25133 0.25827 0.26461 0.27319 Eigenvalues --- 0.29458 0.29836 0.30027 0.30904 0.31139 Eigenvalues --- 0.31678 0.33522 0.34784 0.34981 0.35005 Eigenvalues --- 0.35072 0.35132 0.35274 0.35768 0.35833 Eigenvalues --- 0.35950 0.35978 0.35996 0.36007 0.36046 Eigenvalues --- 0.36247 0.36280 0.36468 0.36496 0.37520 Eigenvalues --- 0.39004 0.40106 0.41459 0.42165 0.42913 Eigenvalues --- 0.43690 0.44336 0.45177 0.46100 0.47132 Eigenvalues --- 0.47240 0.47387 0.47638 0.47913 0.48211 Eigenvalues --- 0.48388 0.48880 0.49858 0.50172 0.52796 Eigenvalues --- 0.53083 0.53570 0.54482 0.56563 0.60313 Eigenvalues --- 0.64418 0.68183 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.78118055D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64513 -0.42103 -0.12971 0.01300 -0.21601 RFO-DIIS coefs: 0.01770 0.01201 0.02075 0.02028 0.03789 Iteration 1 RMS(Cart)= 0.00125372 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27479 0.00001 0.00008 -0.00004 0.00005 3.27484 R2 3.23714 -0.00001 -0.00007 0.00002 -0.00005 3.23710 R3 2.56503 -0.00002 -0.00004 -0.00001 -0.00005 2.56498 R4 2.53542 0.00004 -0.00001 0.00005 0.00004 2.53546 R5 2.65067 0.00001 -0.00004 0.00003 -0.00001 2.65066 R6 1.83448 0.00001 -0.00002 0.00003 0.00001 1.83449 R7 2.54783 -0.00000 0.00005 -0.00007 -0.00002 2.54781 R8 2.54043 -0.00002 -0.00002 -0.00000 -0.00002 2.54041 R9 2.72156 0.00004 0.00002 0.00005 0.00007 2.72163 R10 2.49180 -0.00001 -0.00001 -0.00001 -0.00002 2.49178 R11 2.56288 0.00002 0.00006 0.00001 0.00007 2.56295 R12 2.48758 0.00002 0.00007 -0.00004 0.00003 2.48761 R13 2.45807 -0.00001 -0.00000 0.00001 0.00000 2.45808 R14 2.60047 0.00002 0.00005 0.00000 0.00005 2.60052 R15 2.19004 0.00002 0.00004 -0.00001 0.00003 2.19007 R16 2.03553 -0.00000 0.00002 -0.00002 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00001 0.00001 -0.00000 2.03591 R18 2.92451 0.00002 0.00006 -0.00001 0.00005 2.92456 R19 2.05380 -0.00000 -0.00006 0.00003 -0.00003 2.05376 R20 2.05523 -0.00001 -0.00002 0.00000 -0.00001 2.05522 R21 2.94981 0.00002 0.00016 0.00001 0.00017 2.94998 R22 2.86663 -0.00003 0.00012 -0.00017 -0.00005 2.86658 R23 2.88947 -0.00001 -0.00004 -0.00002 -0.00005 2.88942 R24 2.83320 -0.00001 -0.00001 -0.00001 -0.00002 2.83318 R25 2.05989 -0.00001 -0.00006 0.00002 -0.00005 2.05984 R26 2.05630 -0.00001 0.00000 -0.00002 -0.00002 2.05628 R27 2.05710 0.00001 -0.00006 0.00006 0.00000 2.05710 R28 2.05701 -0.00000 0.00002 -0.00003 -0.00001 2.05700 R29 2.58355 -0.00000 0.00002 -0.00001 0.00001 2.58356 R30 2.03349 -0.00000 0.00001 -0.00003 -0.00001 2.03348 R31 2.77059 0.00001 0.00001 0.00004 0.00005 2.77063 R32 2.69801 -0.00000 -0.00011 0.00007 -0.00004 2.69797 R33 2.64227 -0.00000 0.00010 -0.00007 0.00003 2.64231 R34 2.64119 -0.00001 0.00014 -0.00011 0.00003 2.64122 R35 2.61004 0.00002 -0.00005 0.00007 0.00002 2.61007 R36 2.04271 -0.00001 -0.00004 0.00001 -0.00003 2.04268 R37 2.64233 -0.00001 0.00012 -0.00011 0.00001 2.64234 R38 2.04137 -0.00001 0.00000 -0.00002 -0.00002 2.04136 R39 2.64007 -0.00001 0.00007 -0.00007 -0.00000 2.64007 R40 2.61242 0.00002 -0.00005 0.00007 0.00002 2.61244 R41 2.04150 -0.00001 0.00002 -0.00003 -0.00002 2.04148 R42 2.04051 -0.00000 -0.00002 -0.00000 -0.00002 2.04049 R43 2.62835 0.00000 0.00007 -0.00004 0.00003 2.62838 R44 2.62618 -0.00001 -0.00003 0.00001 -0.00003 2.62615 R45 2.61277 -0.00002 0.00004 -0.00007 -0.00003 2.61273 R46 2.03732 0.00001 0.00000 0.00002 0.00002 2.03734 R47 2.61228 0.00001 0.00007 -0.00002 0.00005 2.61232 R48 2.62254 -0.00001 -0.00005 0.00001 -0.00004 2.62250 R49 2.04018 -0.00000 0.00002 -0.00001 0.00001 2.04019 R50 2.60805 0.00001 0.00003 0.00000 0.00004 2.60809 R51 2.04072 -0.00000 -0.00001 -0.00000 -0.00001 2.04071 A1 1.56144 -0.00000 0.00001 -0.00004 -0.00002 1.56142 A2 1.86013 -0.00001 -0.00002 0.00005 0.00004 1.86017 A3 1.91579 0.00001 -0.00013 0.00014 0.00002 1.91581 A4 2.12433 -0.00005 0.00007 -0.00018 -0.00011 2.12422 A5 2.24048 0.00004 0.00007 0.00003 0.00009 2.24057 A6 1.78305 -0.00001 0.00028 -0.00028 -0.00000 1.78305 A7 1.78464 -0.00002 0.00019 -0.00024 -0.00005 1.78459 A8 1.95897 0.00000 -0.00010 0.00010 -0.00000 1.95897 A9 2.01350 0.00002 -0.00031 0.00033 0.00002 2.01352 A10 2.12043 -0.00000 0.00016 -0.00014 0.00002 2.12044 A11 2.14922 -0.00001 0.00015 -0.00018 -0.00004 2.14919 A12 1.92775 0.00001 -0.00004 0.00006 0.00002 1.92777 A13 2.13800 -0.00001 -0.00015 0.00002 -0.00013 2.13786 A14 2.21738 0.00000 0.00019 -0.00007 0.00012 2.21750 A15 1.97319 0.00001 -0.00009 0.00006 -0.00003 1.97316 A16 1.88154 0.00000 0.00015 -0.00008 0.00006 1.88161 A17 1.88277 -0.00002 0.00007 -0.00013 -0.00006 1.88271 A18 1.92896 0.00001 -0.00006 0.00010 0.00004 1.92899 A19 1.89587 0.00000 0.00012 -0.00001 0.00011 1.89599 A20 1.89987 -0.00000 -0.00019 0.00007 -0.00013 1.89974 A21 1.91700 -0.00001 0.00009 -0.00002 0.00007 1.91707 A22 1.92795 0.00000 -0.00015 0.00006 -0.00009 1.92785 A23 1.86514 -0.00001 0.00021 -0.00024 -0.00003 1.86510 A24 1.90164 0.00001 -0.00009 0.00016 0.00007 1.90170 A25 1.93873 0.00002 -0.00017 0.00013 -0.00005 1.93868 A26 1.91341 -0.00001 0.00011 -0.00009 0.00003 1.91344 A27 1.94016 0.00000 -0.00013 0.00011 -0.00002 1.94014 A28 1.91792 -0.00001 -0.00036 0.00019 -0.00017 1.91775 A29 1.87935 0.00000 0.00022 -0.00018 0.00004 1.87940 A30 1.91639 0.00001 0.00025 -0.00005 0.00020 1.91659 A31 1.91288 -0.00000 -0.00001 0.00000 -0.00001 1.91287 A32 1.89630 -0.00000 0.00003 -0.00008 -0.00005 1.89626 A33 1.91616 0.00001 0.00007 0.00007 0.00015 1.91630 A34 1.92869 -0.00000 -0.00013 0.00005 -0.00007 1.92862 A35 1.92795 -0.00001 0.00001 -0.00009 -0.00008 1.92788 A36 1.89967 -0.00000 0.00001 -0.00002 -0.00000 1.89967 A37 1.89560 0.00000 0.00006 -0.00000 0.00006 1.89566 A38 1.89513 0.00000 -0.00003 -0.00001 -0.00005 1.89509 A39 1.98532 0.00000 0.00003 -0.00002 0.00001 1.98533 A40 2.14725 -0.00004 0.00000 -0.00014 -0.00014 2.14711 A41 2.15060 0.00004 -0.00003 0.00016 0.00013 2.15073 A42 1.92905 0.00001 -0.00004 0.00010 0.00006 1.92911 A43 2.10827 -0.00001 -0.00006 -0.00004 -0.00010 2.10817 A44 2.24562 -0.00000 0.00010 -0.00004 0.00005 2.24567 A45 1.98993 -0.00001 0.00010 -0.00014 -0.00005 1.98989 A46 2.08527 0.00001 -0.00009 0.00009 0.00000 2.08527 A47 2.20794 0.00000 -0.00001 0.00005 0.00004 2.20798 A48 2.11602 0.00001 0.00001 0.00005 0.00006 2.11609 A49 2.09150 0.00000 -0.00005 0.00004 -0.00001 2.09149 A50 2.07566 -0.00001 0.00004 -0.00009 -0.00005 2.07561 A51 2.10832 0.00000 -0.00002 0.00005 0.00003 2.10835 A52 2.09679 0.00000 0.00014 -0.00006 0.00007 2.09686 A53 2.07794 -0.00001 -0.00011 0.00001 -0.00010 2.07785 A54 2.09086 -0.00000 -0.00006 0.00004 -0.00002 2.09084 A55 2.10158 -0.00000 -0.00008 0.00004 -0.00003 2.10155 A56 2.09072 0.00000 0.00014 -0.00009 0.00005 2.09077 A57 2.09391 -0.00000 -0.00008 0.00005 -0.00003 2.09388 A58 2.09665 0.00000 -0.00005 0.00004 -0.00000 2.09664 A59 2.09262 0.00000 0.00013 -0.00009 0.00003 2.09266 A60 2.09140 -0.00000 -0.00010 0.00006 -0.00004 2.09136 A61 2.09089 0.00000 0.00014 -0.00009 0.00006 2.09095 A62 2.10090 0.00000 -0.00005 0.00003 -0.00002 2.10088 A63 2.10748 0.00001 0.00002 0.00003 0.00005 2.10753 A64 2.08047 -0.00000 0.00005 -0.00007 -0.00002 2.08045 A65 2.09521 -0.00000 -0.00007 0.00004 -0.00003 2.09518 A66 2.10203 -0.00000 0.00017 -0.00011 0.00006 2.10209 A67 2.13576 0.00001 -0.00009 0.00006 -0.00003 2.13572 A68 2.04539 -0.00000 -0.00008 0.00005 -0.00003 2.04536 A69 2.08968 0.00000 0.00005 -0.00004 0.00002 2.08970 A70 2.08908 0.00001 -0.00001 0.00006 0.00005 2.08913 A71 2.10441 -0.00001 -0.00005 -0.00002 -0.00007 2.10434 A72 2.07017 -0.00001 0.00002 -0.00004 -0.00002 2.07015 A73 2.07432 0.00000 0.00003 -0.00001 0.00002 2.07434 A74 2.13869 0.00001 -0.00005 0.00005 -0.00000 2.13869 A75 2.06384 -0.00000 0.00002 -0.00002 0.00000 2.06384 A76 2.09735 0.00001 -0.00001 0.00003 0.00002 2.09737 A77 2.12197 -0.00000 -0.00001 -0.00001 -0.00002 2.12196 A78 2.07746 -0.00000 -0.00002 0.00001 -0.00002 2.07745 A79 2.12292 -0.00000 -0.00001 -0.00000 -0.00001 2.12291 A80 2.08279 0.00000 0.00003 -0.00001 0.00003 2.08282 A81 2.07513 0.00000 -0.00007 0.00006 -0.00001 2.07512 A82 2.05655 -0.00000 -0.00001 -0.00000 -0.00002 2.05653 A83 2.15129 0.00000 0.00008 -0.00005 0.00003 2.15132 A84 3.14013 0.00001 0.00057 -0.00039 0.00018 3.14031 A85 3.14302 -0.00000 -0.00018 0.00027 0.00009 3.14311 D1 0.00029 -0.00001 0.00033 -0.00060 -0.00027 0.00002 D2 3.13501 -0.00001 0.00073 -0.00071 0.00002 3.13503 D3 0.00549 0.00001 -0.00040 0.00064 0.00024 0.00573 D4 -3.11463 0.00000 -0.00020 0.00008 -0.00012 -3.11475 D5 1.20200 -0.00001 -0.00027 0.00007 -0.00021 1.20179 D6 -0.89609 -0.00001 -0.00012 -0.00015 -0.00027 -0.89637 D7 -2.97647 0.00000 -0.00030 0.00006 -0.00024 -2.97671 D8 0.00632 0.00000 -0.00008 0.00012 0.00004 0.00636 D9 3.07682 0.00000 0.00004 -0.00004 -0.00001 3.07681 D10 -0.00840 0.00000 0.00004 -0.00003 0.00001 -0.00839 D11 -3.13952 0.00000 0.00015 -0.00015 0.00000 -3.13952 D12 -3.07285 0.00000 -0.00009 0.00016 0.00008 -3.07277 D13 0.07922 0.00001 0.00002 0.00004 0.00006 0.07928 D14 -1.37707 0.00000 0.00020 -0.00033 -0.00013 -1.37720 D15 2.76864 -0.00001 0.00023 -0.00043 -0.00020 2.76843 D16 0.71961 -0.00000 0.00034 -0.00040 -0.00005 0.71956 D17 1.67916 0.00000 0.00033 -0.00053 -0.00019 1.67896 D18 -0.45832 -0.00002 0.00036 -0.00063 -0.00027 -0.45859 D19 -2.50735 -0.00000 0.00048 -0.00059 -0.00012 -2.50746 D20 -0.00244 -0.00000 0.00010 -0.00019 -0.00008 -0.00253 D21 3.13091 0.00000 0.00002 0.00001 0.00003 3.13094 D22 -0.00236 0.00000 -0.00008 0.00017 0.00009 -0.00227 D23 -3.13556 -0.00000 0.00000 -0.00003 -0.00003 -3.13559 D24 0.00632 -0.00000 0.00002 -0.00008 -0.00006 0.00627 D25 3.13685 -0.00000 -0.00009 0.00005 -0.00005 3.13680 D26 -0.00602 0.00001 -0.00016 0.00039 0.00022 -0.00579 D27 -3.14072 0.00001 -0.00056 0.00050 -0.00006 -3.14079 D28 0.01050 0.00000 -0.00016 0.00012 -0.00003 0.01046 D29 -3.14092 -0.00000 -0.00002 -0.00001 -0.00002 -3.14094 D30 1.23287 -0.00002 0.00050 -0.00041 0.00009 1.23296 D31 -2.93633 -0.00002 0.00031 -0.00025 0.00006 -2.93627 D32 -0.82675 -0.00001 0.00029 -0.00017 0.00011 -0.82663 D33 -2.93952 -0.00000 0.00058 -0.00041 0.00018 -2.93934 D34 -0.82553 -0.00000 0.00040 -0.00025 0.00015 -0.82538 D35 1.28405 0.00000 0.00037 -0.00017 0.00020 1.28426 D36 -0.85630 0.00000 0.00039 -0.00027 0.00011 -0.85619 D37 1.25768 0.00000 0.00020 -0.00011 0.00009 1.25776 D38 -2.91592 0.00000 0.00017 -0.00004 0.00014 -2.91578 D39 -0.97008 -0.00000 -0.00003 0.00015 0.00012 -0.96995 D40 1.15502 0.00001 -0.00004 0.00029 0.00024 1.15526 D41 -3.06554 0.00000 -0.00008 0.00020 0.00012 -3.06543 D42 -3.07736 0.00000 0.00001 0.00004 0.00005 -3.07730 D43 -0.95226 0.00001 -0.00001 0.00018 0.00017 -0.95209 D44 1.11036 0.00001 -0.00004 0.00009 0.00005 1.11041 D45 1.08080 -0.00002 0.00021 -0.00016 0.00005 1.08085 D46 -3.07729 -0.00001 0.00019 -0.00002 0.00017 -3.07712 D47 -1.01467 -0.00001 0.00015 -0.00011 0.00004 -1.01462 D48 0.07581 -0.00001 0.00026 -0.00040 -0.00014 0.07567 D49 -3.07037 -0.00001 0.00012 -0.00026 -0.00014 -3.07051 D50 2.16659 -0.00001 0.00041 -0.00051 -0.00010 2.16650 D51 -0.97959 -0.00001 0.00027 -0.00037 -0.00010 -0.97969 D52 -2.01396 0.00000 0.00026 -0.00029 -0.00002 -2.01398 D53 1.12305 0.00000 0.00012 -0.00015 -0.00003 1.12302 D54 1.01586 0.00000 0.00045 0.00034 0.00079 1.01665 D55 3.11144 0.00000 0.00044 0.00040 0.00083 3.11228 D56 -1.07420 -0.00000 0.00033 0.00035 0.00067 -1.07353 D57 -1.11012 0.00001 0.00083 0.00006 0.00088 -1.10924 D58 0.98546 0.00001 0.00081 0.00012 0.00093 0.98638 D59 3.08300 0.00000 0.00070 0.00007 0.00077 3.08377 D60 3.09133 0.00000 0.00064 0.00018 0.00082 3.09216 D61 -1.09627 0.00000 0.00063 0.00024 0.00087 -1.09540 D62 1.00127 -0.00000 0.00052 0.00020 0.00071 1.00198 D63 2.29698 -0.00000 -0.00103 -0.00003 -0.00105 2.29593 D64 -0.85213 0.00000 -0.00059 -0.00015 -0.00074 -0.85287 D65 -1.84699 -0.00000 -0.00126 0.00020 -0.00106 -1.84805 D66 1.28708 0.00000 -0.00083 0.00008 -0.00075 1.28634 D67 0.24487 0.00000 -0.00110 0.00012 -0.00098 0.24389 D68 -2.90424 0.00000 -0.00067 0.00000 -0.00067 -2.90491 D69 -0.01008 -0.00001 0.00040 -0.00057 -0.00017 -0.01025 D70 -3.14104 -0.00001 0.00025 -0.00043 -0.00018 -3.14122 D71 3.10789 0.00000 0.00018 0.00004 0.00022 3.10811 D72 -0.02306 0.00000 0.00003 0.00018 0.00021 -0.02285 D73 2.90884 0.00001 0.00214 0.00050 0.00264 2.91147 D74 -0.23260 0.00001 0.00212 0.00052 0.00264 -0.22996 D75 -0.24392 0.00001 0.00230 0.00035 0.00265 -0.24127 D76 2.89783 0.00001 0.00228 0.00037 0.00265 2.90048 D77 3.13328 0.00000 0.00011 0.00004 0.00015 3.13343 D78 -0.02570 0.00000 0.00035 0.00001 0.00037 -0.02534 D79 -0.00847 0.00000 0.00013 0.00002 0.00015 -0.00832 D80 3.11573 0.00000 0.00037 -0.00001 0.00036 3.11610 D81 -3.13639 -0.00000 -0.00012 0.00000 -0.00012 -3.13651 D82 -0.00207 -0.00000 -0.00010 0.00001 -0.00010 -0.00216 D83 0.00536 -0.00000 -0.00014 0.00002 -0.00012 0.00524 D84 3.13968 -0.00000 -0.00012 0.00003 -0.00009 3.13958 D85 0.00561 -0.00000 -0.00003 -0.00004 -0.00007 0.00554 D86 3.13852 -0.00000 0.00007 -0.00005 0.00002 3.13855 D87 -3.11878 -0.00000 -0.00027 -0.00001 -0.00028 -3.11906 D88 0.01413 -0.00000 -0.00017 -0.00002 -0.00019 0.01394 D89 3.13959 -0.00000 -0.00002 -0.00003 -0.00005 3.13954 D90 0.00045 -0.00000 -0.00007 0.00002 -0.00005 0.00040 D91 0.00662 -0.00000 -0.00012 -0.00002 -0.00013 0.00648 D92 -3.13252 -0.00000 -0.00016 0.00003 -0.00014 -3.13266 D93 3.14054 0.00000 0.00001 0.00007 0.00008 3.14061 D94 0.00148 0.00000 0.00003 0.00002 0.00005 0.00153 D95 -0.00351 0.00000 0.00006 0.00003 0.00008 -0.00343 D96 3.14062 0.00000 0.00008 -0.00002 0.00006 3.14067 D97 0.00056 -0.00000 0.00004 -0.00004 -0.00000 0.00056 D98 -3.13370 -0.00000 0.00003 -0.00005 -0.00002 -3.13372 D99 3.13961 -0.00000 0.00003 0.00000 0.00003 3.13963 D100 0.00535 -0.00000 0.00001 -0.00001 0.00001 0.00535 D101 3.13402 -0.00000 -0.00005 0.00005 0.00001 3.13402 D102 -0.01354 0.00000 0.00016 -0.00001 0.00016 -0.01338 D103 -0.00322 0.00000 0.00009 -0.00008 0.00001 -0.00321 D104 3.13241 0.00000 0.00030 -0.00014 0.00016 3.13258 D105 0.03014 0.00000 0.00012 -0.00009 0.00003 0.03017 D106 -3.13442 0.00000 -0.00004 0.00007 0.00004 -3.13438 D107 -3.11590 -0.00000 -0.00002 0.00004 0.00002 -3.11588 D108 0.00273 -0.00000 -0.00017 0.00021 0.00003 0.00276 D109 -3.14040 -0.00000 -0.00003 -0.00000 -0.00003 -3.14043 D110 -0.00062 -0.00000 0.00004 -0.00012 -0.00007 -0.00069 D111 0.00720 -0.00000 -0.00024 0.00006 -0.00018 0.00702 D112 -3.13620 -0.00000 -0.00017 -0.00006 -0.00022 -3.13642 D113 -3.13836 0.00000 -0.00002 0.00007 0.00005 -3.13832 D114 -0.00334 0.00000 0.00009 -0.00006 0.00003 -0.00332 D115 0.00504 0.00000 -0.00010 0.00018 0.00009 0.00513 D116 3.14006 0.00000 0.00001 0.00005 0.00007 3.14013 D117 -0.00545 -0.00000 0.00002 -0.00005 -0.00004 -0.00549 D118 3.13193 0.00000 0.00009 -0.00012 -0.00003 3.13191 D119 -3.14037 0.00000 -0.00010 0.00008 -0.00002 -3.14039 D120 -0.00299 0.00000 -0.00002 0.00001 -0.00001 -0.00300 D121 3.12052 0.00000 -0.00003 0.00002 -0.00001 3.12051 D122 0.00167 -0.00000 0.00012 -0.00014 -0.00002 0.00165 D123 -0.01696 0.00000 -0.00010 0.00008 -0.00002 -0.01698 D124 -3.13581 -0.00000 0.00005 -0.00008 -0.00003 -3.13584 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.007764 0.000006 NO RMS Displacement 0.001254 0.000004 NO Predicted change in Energy=-1.339311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899934 8.091583 6.694046 2 9 0 -1.723199 11.016141 3.033975 3 9 0 2.312761 9.212619 -0.085595 4 8 0 1.183311 8.320910 4.470575 5 7 0 1.080085 11.279711 4.988994 6 7 0 2.354630 11.069672 5.375236 7 7 0 2.178647 13.007839 4.225054 8 7 0 -0.474040 7.322273 6.509222 9 7 0 3.562706 4.008292 12.041850 10 6 0 2.969259 12.132719 4.894773 11 6 0 0.997209 12.432404 4.302228 12 6 0 0.044692 10.309463 5.235625 13 6 0 0.064942 9.132783 4.230578 14 6 0 -1.251451 8.308620 4.387966 15 6 0 -1.244369 7.078405 3.479998 16 6 0 -1.420072 7.885088 5.816232 17 6 0 -2.168789 7.369784 8.064737 18 6 0 -0.873643 7.026847 7.792495 19 6 0 2.812363 4.521958 11.323333 20 6 0 0.071584 6.388107 8.713458 21 6 0 -0.188266 6.317200 10.085519 22 6 0 0.704140 5.704836 10.943597 23 6 0 1.886099 5.153595 10.439364 24 6 0 2.159511 5.224816 9.071166 25 6 0 1.257672 5.836840 8.220717 26 6 0 0.184068 9.635503 2.804338 27 6 0 1.217884 9.193684 1.985461 28 6 0 1.307282 9.654601 0.685021 29 6 0 0.400403 10.550049 0.149553 30 6 0 -0.632349 11.002096 0.958857 31 6 0 -0.718356 10.539042 2.256152 32 1 0 4.025716 12.285209 5.039368 33 1 0 0.068487 12.799951 3.898398 34 1 0 1.029263 7.882000 5.322646 35 1 0 -2.083391 8.958541 4.116621 36 1 0 -2.726788 7.221834 8.972853 37 1 0 -1.088178 6.757851 10.490999 38 1 0 0.498388 5.656104 12.002940 39 1 0 3.073580 4.799153 8.683417 40 1 0 1.461994 5.887434 7.161654 41 1 0 1.945796 8.498742 2.372152 42 1 0 0.507474 10.885915 -0.870897 43 1 0 -1.365834 11.708531 0.599508 44 1 0 -0.910715 10.826125 5.198189 45 1 0 0.190676 9.912995 6.237782 46 1 0 -0.386111 6.452049 3.714758 47 1 0 -2.153376 6.496067 3.619891 48 1 0 -1.181120 7.377030 2.435156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830514 0.000000 3 F 8.625106 5.410488 0.000000 4 O 4.655030 4.216146 4.778022 0.000000 5 N 5.376980 3.427822 5.616388 3.005648 0.000000 6 N 6.182129 4.702452 5.768108 3.121873 1.348245 7 N 7.487154 4.539816 5.744856 4.797736 2.185604 8 N 2.551659 5.223256 7.404814 2.810723 4.515276 9 N 9.329416 12.577462 13.256029 9.032408 10.429752 10 C 7.349530 5.169959 5.810511 4.230774 2.074965 11 C 6.304859 3.318867 5.599168 4.119145 1.344327 12 C 3.964443 2.910686 5.887494 2.415801 1.440225 13 C 3.992902 2.859431 4.867074 1.402670 2.492992 14 C 2.842993 3.063740 5.790818 2.436194 3.824222 15 C 3.754668 3.991739 5.470054 2.901498 5.033004 16 C 1.732972 4.199563 7.108301 2.962825 4.296344 17 C 1.712998 6.229208 9.481995 5.005917 5.941625 18 C 2.538919 6.267354 8.774684 4.115921 5.455596 19 C 8.173302 11.465565 12.345669 8.002883 9.422944 20 C 3.976151 7.542974 9.509157 4.793090 6.230289 21 C 4.690807 8.611639 10.866929 6.117488 7.225635 22 C 6.061733 9.831788 11.684831 6.998104 8.165652 23 C 6.750207 10.111194 11.288599 6.793543 8.239265 24 C 6.282280 9.222937 9.988611 5.630649 7.381806 25 C 4.969938 7.912840 9.027952 4.498855 6.332489 26 C 5.198518 2.365705 3.614122 2.345845 2.877323 27 C 6.351522 3.615342 2.342731 2.634146 3.659469 28 C 7.500139 4.068807 1.341710 4.015536 4.606168 29 C 7.730891 3.612038 2.345448 4.924758 4.941109 30 C 6.819488 2.344412 3.600941 4.776771 4.387654 31 C 5.517630 1.357329 4.053498 3.666077 3.354311 32 H 8.263721 6.219498 6.216130 4.911055 3.112925 33 H 6.228636 2.671955 5.811877 4.651025 2.126937 34 H 4.166924 4.757825 5.715504 0.970771 3.414432 35 H 2.839275 2.352781 6.086816 3.347118 4.019508 36 H 2.445281 7.118583 10.555366 6.063608 6.843229 37 H 4.413407 8.610662 11.377901 6.621806 7.444505 38 H 6.757552 10.682124 12.730807 8.019154 9.008817 39 H 7.104968 9.673481 9.846477 5.807231 7.721427 40 H 4.909516 7.313469 8.018933 3.638870 5.826059 41 H 6.505817 4.498537 2.585499 2.239730 3.915496 42 H 8.754832 4.498987 2.583733 5.963835 5.900955 43 H 7.251150 2.556119 4.497889 5.741017 5.043213 44 H 3.697607 2.319495 6.396294 3.345215 2.052508 45 H 3.616295 3.891558 6.706629 2.577417 2.053883 46 H 4.228893 4.804395 5.417319 2.554797 5.203819 47 H 3.543085 4.578146 6.407547 3.897075 5.934051 48 H 4.647909 3.727675 4.683030 3.259505 5.183247 6 7 8 9 10 6 N 0.000000 7 N 2.260614 0.000000 8 N 4.830145 6.676813 0.000000 9 N 9.786025 12.000406 7.608401 0.000000 10 C 1.318591 1.356254 6.132141 10.836937 0.000000 11 C 2.202493 1.316388 5.757502 11.723872 2.080842 12 C 2.435821 3.585561 3.288531 9.919974 3.463169 13 C 3.210055 4.414050 2.959842 9.975507 4.227982 14 C 4.647788 5.820203 2.465152 10.012536 5.717953 15 C 5.698678 6.886968 3.135136 10.287803 6.730701 16 C 4.958268 6.459504 1.300758 8.866563 6.177190 17 C 6.433032 8.088944 2.300882 7.743843 7.689848 18 C 5.710458 7.603642 1.376136 6.844698 7.016739 19 C 8.857874 11.081396 6.466674 1.158937 9.963668 20 C 6.186523 8.270811 2.455407 5.378629 7.481941 21 C 7.158148 9.203910 3.725820 4.819552 8.410355 22 C 7.906467 10.032289 4.864966 3.500831 9.112448 23 C 7.801595 10.019599 5.071433 2.586638 8.979081 24 C 6.918115 9.168457 4.230659 3.503405 8.112773 25 C 6.056617 8.260553 2.852114 4.822637 7.323218 26 C 3.657553 4.167664 4.417047 11.331917 4.285242 27 C 4.037586 4.526215 5.179691 11.554975 4.491030 28 C 5.009739 4.953313 6.521823 12.881977 5.159967 29 C 5.603283 5.080610 7.185303 13.936337 5.623254 30 C 5.332074 4.753183 6.661284 13.760251 5.453561 31 C 4.410612 4.285342 5.338155 12.519508 4.806312 32 H 2.093529 2.144053 6.858499 10.851566 1.077154 33 H 3.225115 2.145390 6.092266 12.482734 3.138860 34 H 3.452625 5.366564 1.995289 8.159146 4.692044 35 H 5.073167 5.879927 3.315408 10.917539 6.017492 36 H 7.319120 8.948896 3.339827 7.700867 8.555260 37 H 7.524345 9.433799 4.068205 5.621026 8.756126 38 H 8.756644 10.833595 5.822601 3.479489 9.928635 39 H 7.126034 9.384052 4.866094 3.484792 8.255053 40 H 5.553709 7.735462 2.496529 5.635643 6.812796 41 H 3.974335 4.880514 4.935082 10.783395 4.540582 42 H 6.516128 5.767504 8.254033 14.945741 6.392016 43 H 6.087493 5.234132 7.413453 14.646208 6.117375 44 H 3.279198 3.905256 3.766493 10.645658 4.105296 45 H 2.600882 4.192990 2.688376 8.939984 3.801497 46 H 5.620614 7.058100 2.928147 9.534441 6.702311 47 H 6.657418 7.844477 3.442531 10.478169 7.722601 48 H 5.897559 6.796894 4.135332 11.231244 6.774359 11 12 13 14 15 11 C 0.000000 12 C 2.507069 0.000000 13 C 3.429541 1.547613 0.000000 14 C 4.697809 2.530194 1.561060 0.000000 15 C 5.862255 3.896618 2.549144 1.529014 0.000000 16 C 5.367824 2.891406 2.505256 1.499252 2.477822 17 C 7.057629 4.641668 4.774777 3.904045 4.686074 18 C 6.700903 4.261043 4.243013 3.657390 4.328710 19 C 10.731535 8.843948 8.894673 8.885534 9.192955 20 C 7.539844 5.241476 5.256377 4.914130 5.440344 21 C 8.499854 6.286008 6.501689 6.128477 6.732585 22 C 9.458004 7.363315 7.564656 7.319859 7.835094 23 C 9.562197 7.553320 7.596023 7.511180 7.870038 24 C 8.720266 6.710996 6.564352 6.563298 6.803187 25 C 7.676188 5.512391 5.311031 5.205322 5.502374 26 C 3.275290 2.526817 1.516931 2.515793 3.005944 27 C 3.988159 3.631103 2.524586 3.557103 3.573616 28 C 4.571271 4.767701 3.792977 4.697934 4.578166 29 C 4.598277 5.104169 4.333122 5.071171 5.084235 30 C 3.984893 4.385073 3.832063 4.404190 4.703835 31 C 3.273287 3.084186 2.547446 3.131071 3.708166 32 H 3.120400 4.448667 5.126369 6.639735 7.570748 33 H 1.077355 2.826885 3.682184 4.706800 5.885129 34 H 4.663523 2.620978 1.920152 2.501457 3.034884 35 H 4.646748 2.757879 2.158399 1.090023 2.155031 36 H 7.926722 5.584033 5.825346 4.937500 5.691186 37 H 8.651605 6.443314 6.794326 6.299092 7.020064 38 H 10.269763 8.225336 8.525537 8.251401 8.814800 39 H 9.042823 7.171119 6.903624 7.033716 7.135492 40 H 7.157442 5.027193 4.590779 4.573650 4.722013 41 H 4.483158 3.884892 2.719075 3.784448 3.663582 42 H 5.421502 6.151103 5.412425 6.114892 6.041222 43 H 4.451752 5.043863 4.676139 5.091649 5.454360 44 H 2.650104 1.086804 2.180731 2.666532 4.136291 45 H 3.277848 1.087574 2.157176 2.841755 4.207092 46 H 6.166307 4.168725 2.766922 2.156126 1.088137 47 H 6.755136 4.688719 3.499449 2.165354 1.088569 48 H 5.812734 4.236083 2.803369 2.164780 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.425260 0.000000 18 C 2.222785 1.367159 0.000000 19 C 7.717014 6.598518 5.685766 0.000000 20 C 3.586070 2.530573 1.466157 4.219696 0.000000 21 C 4.711945 3.018934 2.496257 3.709293 1.398249 22 C 5.962855 4.394725 3.763849 2.447040 2.416715 23 C 6.305962 5.195427 4.258071 1.427702 2.791995 24 C 5.521327 4.934366 3.752644 2.447954 2.416742 25 C 4.140915 3.756978 2.478305 3.711092 1.397674 26 C 3.835196 6.192029 5.727613 10.277624 6.743584 27 C 4.831774 7.194008 6.541507 10.562350 7.379106 28 C 6.074452 8.471344 7.885285 11.907266 8.755155 29 C 6.521304 8.908702 8.511798 12.923189 9.527347 30 C 5.824976 8.126984 7.909452 12.699630 9.050870 31 C 4.495559 6.774039 6.558256 11.440501 7.716933 32 H 7.044230 8.466767 7.696350 10.061238 7.994367 33 H 5.481768 7.200729 7.027115 11.453545 8.018513 34 H 2.498575 4.243697 3.233032 7.104758 3.827071 35 H 2.116831 4.256649 4.325157 9.776931 5.690515 36 H 3.480182 1.076070 2.205768 6.595172 2.931429 37 H 4.820193 2.725607 2.720351 4.572332 2.154394 38 H 6.850125 5.055688 4.635651 2.665077 3.396864 39 H 6.159274 5.871401 4.619192 2.667251 3.396713 40 H 3.755940 4.024364 2.674215 4.583404 2.142897 41 H 4.854619 7.114062 6.284571 9.833077 6.941154 42 H 7.578792 9.968505 9.584062 13.946745 10.596231 43 H 6.468066 8.671742 8.596481 13.568515 9.808632 44 H 3.048134 4.663275 4.600686 9.545744 5.746131 45 H 2.623855 3.920811 3.446702 7.861256 4.309058 46 H 2.745700 4.789832 4.146808 8.476196 5.020017 47 H 2.700191 4.529931 4.396597 9.375430 5.559364 48 H 3.427375 5.715569 5.377569 10.153770 6.477986 21 22 23 24 25 21 C 0.000000 22 C 1.381187 0.000000 23 C 2.404615 1.398265 0.000000 24 C 2.781055 2.419611 1.397065 0.000000 25 C 2.408104 2.781708 2.405023 1.382444 0.000000 26 C 8.010329 9.053627 9.015433 7.913891 6.702211 27 C 8.709900 9.627263 9.393471 8.175928 7.081554 28 C 10.086837 11.009215 10.758313 9.522433 8.447750 29 C 10.816051 11.835529 11.713634 10.537920 9.385784 30 C 10.268467 11.381661 11.420488 10.343163 9.109701 31 C 8.910888 10.043144 10.136626 9.108652 7.848021 32 H 8.879100 9.444262 9.197708 8.341898 7.704837 33 H 8.965069 10.018960 10.225200 9.408113 8.281396 34 H 5.159064 6.036625 5.861669 4.731754 3.554387 35 H 6.796759 8.060058 8.379233 7.516013 6.144211 36 H 2.915559 4.237498 5.263744 5.279552 4.284838 37 H 1.080939 2.127461 3.379737 3.861813 3.391969 38 H 2.141272 1.080239 2.150123 3.397151 3.861915 39 H 3.861347 3.397487 2.149207 1.080306 2.142057 40 H 3.384825 3.861447 3.385523 2.138184 1.079778 41 H 8.295142 9.100401 8.733469 7.459294 6.462581 42 H 11.891184 12.902113 12.754689 11.559493 10.426572 43 H 10.974403 12.137930 12.262342 11.235463 9.972080 44 H 6.688672 7.864164 8.213993 7.470000 6.223387 45 H 5.280001 6.333793 6.571121 5.820945 4.656774 46 H 6.375258 7.348679 7.215902 6.056187 4.835718 47 H 6.760029 7.901147 8.038955 7.066362 5.765191 48 H 7.786979 8.873782 8.855441 7.734887 6.464720 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398641 1.382600 0.000000 29 C 2.816217 2.424574 1.382383 0.000000 30 C 2.437194 2.783457 2.377582 1.387766 0.000000 31 C 1.389698 2.373244 2.711807 2.385268 1.380142 32 H 5.174413 5.173761 5.768043 6.329610 6.324122 33 H 3.350233 4.240944 4.664079 4.384754 3.516299 34 H 3.182923 3.590668 4.972623 5.854472 5.615924 35 H 2.705871 3.936439 4.874120 4.943659 4.031515 36 H 7.235293 8.262704 9.533113 9.935138 9.105009 37 H 8.305676 9.143051 10.501743 11.114952 10.444287 38 H 10.027398 10.648100 12.030694 12.824317 12.321931 39 H 8.142674 8.223024 9.522055 10.632287 10.577299 40 H 5.887896 6.146857 7.494149 8.487433 8.307872 41 H 2.140723 1.078114 2.142457 3.396476 3.861478 42 H 3.895570 3.395159 2.139323 1.079624 2.158864 43 H 3.400135 3.862761 3.372164 2.159660 1.079900 44 H 2.889058 4.185382 5.163397 5.223407 4.252104 45 H 3.444646 4.433374 5.669809 6.125060 5.452574 46 H 3.359815 3.616605 4.722630 5.488434 5.325275 47 H 3.998104 4.616697 5.528648 5.916063 5.449672 48 H 2.664720 3.042642 3.800322 4.218204 3.952431 31 32 33 34 35 31 C 0.000000 32 H 5.770754 0.000000 33 H 2.903068 4.150473 0.000000 34 H 4.417853 5.333594 5.209397 0.000000 35 H 2.796900 7.017077 4.408473 3.507429 0.000000 36 H 7.755755 9.311626 8.042329 5.278992 5.197413 37 H 9.069007 9.296444 9.017053 5.697293 6.816611 38 H 10.969204 10.241016 10.812168 7.061358 8.931165 39 H 9.414608 8.380137 9.794885 4.997796 8.046770 40 H 7.103192 7.211677 7.770045 2.747272 5.592288 41 H 3.357676 5.077149 4.934989 3.150527 4.414628 42 H 3.376598 7.019066 5.157753 6.903313 5.941606 43 H 2.128709 7.008119 3.759142 6.533518 4.521882 44 H 2.962263 5.150000 2.558180 3.528013 2.456181 45 H 4.131786 4.665954 3.717818 2.380261 3.252951 46 H 4.352176 7.432669 6.366809 2.575529 3.053647 47 H 4.501635 8.585468 6.689784 3.866442 2.513050 48 H 3.200705 7.614675 5.754187 3.671292 2.478426 36 37 38 39 40 36 H 0.000000 37 H 2.281468 0.000000 38 H 4.694114 2.452958 0.000000 39 H 6.292649 4.942073 4.287799 0.000000 40 H 4.754678 4.283169 4.941670 2.469277 0.000000 41 H 8.187356 8.840327 10.145328 7.402090 5.476525 42 H 10.990238 12.193428 13.895563 11.615442 9.508827 43 H 9.596643 11.064716 13.043982 11.523780 9.216483 44 H 5.526040 6.678038 8.661370 8.021585 5.820276 45 H 4.820223 5.447959 7.173064 6.359532 4.321450 46 H 5.806797 6.819373 8.373161 6.276074 3.951630 47 H 5.432287 6.958111 8.832492 7.472609 5.097590 48 H 6.719721 8.080138 9.865335 7.986782 5.616470 41 42 43 44 45 41 H 0.000000 42 H 4.276065 0.000000 43 H 4.940841 2.519537 0.000000 44 H 4.643582 6.232867 4.704641 0.000000 45 H 4.474780 7.181939 6.118563 1.768509 0.000000 46 H 3.380731 6.440954 6.188316 4.648475 4.321630 47 H 4.729775 6.820415 6.075584 4.773325 4.901360 48 H 3.322621 5.108190 4.708038 4.427609 4.772097 46 47 48 46 H 0.000000 47 H 1.770356 0.000000 48 H 1.767770 1.767760 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393417 0.0703306 0.0656618 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8448882756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8050601130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.002424 0.000009 0.000379 Rot= 1.000000 0.000010 -0.000034 0.000055 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2242 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2732 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965551 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007114 0.000002427 0.000001688 2 9 -0.000000196 0.000001634 -0.000003213 3 9 0.000012773 -0.000004414 -0.000009567 4 8 0.000014129 -0.000010502 0.000000658 5 7 -0.000001665 0.000048097 0.000001652 6 7 0.000010968 -0.000012834 0.000020321 7 7 0.000010663 0.000011660 0.000000060 8 7 -0.000025245 0.000015574 -0.000007406 9 7 -0.000012470 0.000008350 -0.000006131 10 6 -0.000015539 -0.000013910 -0.000003034 11 6 0.000006268 -0.000028160 -0.000001786 12 6 -0.000006615 -0.000035696 -0.000009665 13 6 -0.000033160 0.000035134 -0.000014508 14 6 0.000011693 -0.000005237 -0.000006191 15 6 0.000004948 0.000007613 0.000009165 16 6 0.000039557 -0.000017458 -0.000000433 17 6 -0.000001600 0.000001566 -0.000008845 18 6 0.000004490 -0.000008260 0.000011655 19 6 0.000020191 -0.000026370 0.000009836 20 6 0.000005440 -0.000002172 -0.000001426 21 6 0.000001882 -0.000007411 -0.000018911 22 6 0.000011996 -0.000005139 -0.000012468 23 6 -0.000016625 0.000010487 -0.000001412 24 6 -0.000005594 -0.000000710 0.000011125 25 6 -0.000016315 0.000011513 0.000008550 26 6 0.000004213 -0.000014018 0.000000514 27 6 0.000002451 -0.000002421 0.000000294 28 6 -0.000026140 0.000011047 0.000027557 29 6 0.000014334 -0.000003216 -0.000011044 30 6 0.000002905 -0.000002667 0.000001461 31 6 -0.000008470 -0.000001648 0.000003992 32 1 0.000000805 0.000002053 0.000000088 33 1 0.000006829 0.000008930 0.000005303 34 1 -0.000003000 0.000005377 -0.000002621 35 1 -0.000002302 0.000009833 0.000001040 36 1 0.000000707 0.000005388 -0.000000236 37 1 -0.000004011 -0.000001561 0.000001125 38 1 0.000001199 -0.000002506 -0.000001187 39 1 -0.000003221 -0.000001932 0.000002442 40 1 -0.000002025 -0.000000623 -0.000002005 41 1 0.000002525 0.000001536 -0.000002646 42 1 0.000000158 0.000001227 0.000003583 43 1 0.000000513 0.000002477 0.000001037 44 1 -0.000005060 0.000011782 0.000008044 45 1 0.000016576 -0.000004697 -0.000004478 46 1 -0.000004735 0.000001711 -0.000001650 47 1 -0.000007584 -0.000003666 -0.000001143 48 1 0.000000474 0.000001813 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048097 RMS 0.000011552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034670 RMS 0.000007175 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= -1.56D-07 DEPred=-1.34D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.39D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00370 0.00485 0.00739 0.00790 Eigenvalues --- 0.01105 0.01209 0.01387 0.01688 0.01761 Eigenvalues --- 0.01822 0.01845 0.01907 0.01935 0.02110 Eigenvalues --- 0.02126 0.02184 0.02191 0.02217 0.02227 Eigenvalues --- 0.02229 0.02255 0.02257 0.02260 0.02272 Eigenvalues --- 0.02281 0.02299 0.02304 0.02315 0.02320 Eigenvalues --- 0.02333 0.02394 0.02461 0.02544 0.02590 Eigenvalues --- 0.03121 0.03921 0.04593 0.04998 0.05375 Eigenvalues --- 0.05503 0.05638 0.05709 0.05931 0.06249 Eigenvalues --- 0.07217 0.08112 0.08354 0.09618 0.12784 Eigenvalues --- 0.15713 0.15872 0.15921 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16014 0.16051 0.16202 0.16406 0.17508 Eigenvalues --- 0.19037 0.19624 0.21443 0.22035 0.22347 Eigenvalues --- 0.22609 0.22953 0.23451 0.23541 0.23907 Eigenvalues --- 0.24455 0.24477 0.24710 0.24953 0.24991 Eigenvalues --- 0.25022 0.25147 0.25852 0.26430 0.27795 Eigenvalues --- 0.29446 0.29928 0.30522 0.30604 0.31135 Eigenvalues --- 0.31755 0.33468 0.34862 0.34939 0.35010 Eigenvalues --- 0.35034 0.35104 0.35284 0.35781 0.35870 Eigenvalues --- 0.35951 0.35970 0.35998 0.36011 0.36072 Eigenvalues --- 0.36253 0.36339 0.36465 0.36501 0.37104 Eigenvalues --- 0.39010 0.39930 0.41678 0.42191 0.42914 Eigenvalues --- 0.43689 0.44372 0.45193 0.46110 0.47062 Eigenvalues --- 0.47296 0.47515 0.47852 0.48020 0.48249 Eigenvalues --- 0.48650 0.49014 0.50070 0.50136 0.52991 Eigenvalues --- 0.53498 0.53697 0.54612 0.56461 0.60350 Eigenvalues --- 0.64707 0.69257 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.62545780D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76778 -0.29038 -0.68004 0.03058 0.08528 RFO-DIIS coefs: 0.07467 0.03034 0.00452 -0.02274 0.00000 Iteration 1 RMS(Cart)= 0.00136623 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27484 0.00001 0.00006 0.00000 0.00006 3.27490 R2 3.23710 -0.00000 -0.00004 0.00000 -0.00004 3.23706 R3 2.56498 -0.00000 -0.00006 0.00003 -0.00004 2.56494 R4 2.53546 0.00002 0.00007 -0.00002 0.00005 2.53551 R5 2.65066 0.00001 0.00003 -0.00002 0.00002 2.65068 R6 1.83449 -0.00000 0.00002 -0.00003 -0.00001 1.83448 R7 2.54781 0.00001 -0.00005 0.00005 0.00001 2.54782 R8 2.54041 -0.00001 -0.00003 -0.00001 -0.00004 2.54037 R9 2.72163 0.00002 0.00011 -0.00005 0.00006 2.72169 R10 2.49178 -0.00001 -0.00003 0.00001 -0.00003 2.49175 R11 2.56295 -0.00000 0.00008 -0.00004 0.00004 2.56299 R12 2.48761 0.00000 0.00002 -0.00000 0.00002 2.48763 R13 2.45808 -0.00002 -0.00000 -0.00004 -0.00004 2.45804 R14 2.60052 0.00000 0.00004 -0.00000 0.00004 2.60056 R15 2.19007 -0.00001 0.00003 -0.00003 0.00000 2.19008 R16 2.03553 -0.00000 -0.00002 0.00001 -0.00000 2.03552 R17 2.03591 -0.00000 -0.00001 0.00001 0.00000 2.03591 R18 2.92456 -0.00000 0.00004 -0.00006 -0.00002 2.92454 R19 2.05376 0.00001 -0.00003 0.00004 0.00001 2.05377 R20 2.05522 -0.00000 -0.00001 0.00000 -0.00001 2.05521 R21 2.94998 -0.00002 0.00009 -0.00003 0.00006 2.95003 R22 2.86658 -0.00001 -0.00009 0.00003 -0.00006 2.86652 R23 2.88942 -0.00001 -0.00005 -0.00001 -0.00006 2.88936 R24 2.83318 -0.00000 -0.00007 0.00006 -0.00001 2.83316 R25 2.05984 0.00001 -0.00004 0.00003 -0.00001 2.05983 R26 2.05628 -0.00000 -0.00002 -0.00000 -0.00002 2.05626 R27 2.05710 0.00001 0.00002 0.00000 0.00002 2.05712 R28 2.05700 -0.00000 -0.00002 0.00002 -0.00000 2.05700 R29 2.58356 0.00000 0.00001 -0.00000 0.00001 2.58356 R30 2.03348 -0.00000 -0.00002 0.00001 -0.00001 2.03347 R31 2.77063 -0.00000 0.00006 -0.00005 0.00001 2.77065 R32 2.69797 0.00002 -0.00003 0.00004 0.00001 2.69798 R33 2.64231 -0.00001 0.00001 -0.00002 -0.00000 2.64230 R34 2.64122 -0.00002 -0.00000 -0.00001 -0.00001 2.64121 R35 2.61007 0.00001 0.00006 -0.00004 0.00001 2.61008 R36 2.04268 0.00000 -0.00003 0.00002 -0.00001 2.04267 R37 2.64234 -0.00002 -0.00003 0.00000 -0.00002 2.64231 R38 2.04136 -0.00000 -0.00003 0.00002 -0.00001 2.04135 R39 2.64007 -0.00001 -0.00001 -0.00001 -0.00002 2.64005 R40 2.61244 0.00001 0.00005 -0.00003 0.00002 2.61246 R41 2.04148 -0.00000 -0.00003 0.00002 -0.00001 2.04147 R42 2.04049 0.00000 -0.00002 0.00001 -0.00001 2.04048 R43 2.62838 -0.00001 0.00003 -0.00002 0.00001 2.62839 R44 2.62615 0.00000 -0.00004 0.00004 -0.00000 2.62615 R45 2.61273 -0.00001 -0.00006 0.00002 -0.00004 2.61269 R46 2.03734 -0.00000 0.00002 -0.00002 0.00001 2.03735 R47 2.61232 -0.00001 0.00005 -0.00004 0.00001 2.61233 R48 2.62250 0.00000 -0.00004 0.00002 -0.00002 2.62248 R49 2.04019 -0.00000 0.00000 -0.00001 -0.00000 2.04019 R50 2.60809 0.00000 0.00004 -0.00001 0.00003 2.60812 R51 2.04071 0.00000 -0.00001 0.00001 -0.00000 2.04071 A1 1.56142 -0.00000 -0.00007 0.00006 -0.00001 1.56141 A2 1.86017 -0.00001 0.00008 -0.00012 -0.00004 1.86013 A3 1.91581 0.00001 0.00008 -0.00004 0.00004 1.91585 A4 2.12422 -0.00003 -0.00022 0.00005 -0.00017 2.12405 A5 2.24057 0.00003 0.00013 -0.00001 0.00013 2.24070 A6 1.78305 -0.00001 -0.00013 0.00009 -0.00005 1.78300 A7 1.78459 -0.00001 -0.00017 0.00012 -0.00005 1.78454 A8 1.95897 0.00001 -0.00001 0.00003 0.00002 1.95900 A9 2.01352 0.00001 0.00017 -0.00012 0.00005 2.01357 A10 2.12044 -0.00000 -0.00005 0.00007 0.00002 2.12046 A11 2.14919 -0.00001 -0.00012 0.00005 -0.00007 2.14912 A12 1.92777 0.00000 0.00004 -0.00004 0.00001 1.92778 A13 2.13786 0.00001 -0.00014 0.00009 -0.00005 2.13781 A14 2.21750 -0.00001 0.00009 -0.00005 0.00004 2.21755 A15 1.97316 0.00002 -0.00003 0.00001 -0.00001 1.97315 A16 1.88161 -0.00000 0.00008 0.00003 0.00010 1.88171 A17 1.88271 -0.00002 -0.00013 -0.00009 -0.00021 1.88250 A18 1.92899 0.00000 0.00008 0.00003 0.00011 1.92911 A19 1.89599 -0.00001 0.00010 -0.00008 0.00002 1.89600 A20 1.89974 0.00001 -0.00012 0.00010 -0.00002 1.89972 A21 1.91707 -0.00001 0.00004 -0.00008 -0.00003 1.91703 A22 1.92785 0.00000 -0.00014 0.00003 -0.00011 1.92774 A23 1.86510 -0.00001 0.00004 -0.00014 -0.00010 1.86500 A24 1.90170 -0.00000 0.00005 0.00001 0.00006 1.90176 A25 1.93868 0.00003 -0.00000 0.00012 0.00012 1.93881 A26 1.91344 -0.00001 0.00001 0.00006 0.00006 1.91351 A27 1.94014 0.00001 0.00002 -0.00003 -0.00001 1.94013 A28 1.91775 -0.00000 -0.00026 0.00021 -0.00006 1.91769 A29 1.87940 -0.00000 0.00005 -0.00002 0.00003 1.87942 A30 1.91659 -0.00000 0.00016 -0.00009 0.00007 1.91666 A31 1.91287 0.00000 0.00003 -0.00003 0.00001 1.91287 A32 1.89626 0.00000 -0.00001 -0.00003 -0.00004 1.89621 A33 1.91630 0.00000 0.00018 -0.00010 0.00008 1.91638 A34 1.92862 0.00000 -0.00007 0.00004 -0.00003 1.92859 A35 1.92788 -0.00000 -0.00011 0.00007 -0.00005 1.92783 A36 1.89967 -0.00000 -0.00001 0.00000 -0.00000 1.89967 A37 1.89566 -0.00000 0.00007 -0.00004 0.00003 1.89568 A38 1.89509 -0.00000 -0.00006 0.00003 -0.00003 1.89506 A39 1.98533 -0.00000 0.00005 -0.00006 -0.00001 1.98532 A40 2.14711 -0.00001 -0.00021 0.00005 -0.00016 2.14695 A41 2.15073 0.00001 0.00016 0.00001 0.00017 2.15090 A42 1.92911 0.00000 0.00010 -0.00007 0.00003 1.92915 A43 2.10817 -0.00000 -0.00009 0.00004 -0.00005 2.10812 A44 2.24567 -0.00000 -0.00001 0.00004 0.00002 2.24570 A45 1.98989 -0.00001 -0.00007 0.00003 -0.00003 1.98985 A46 2.08527 -0.00000 0.00005 -0.00006 -0.00001 2.08526 A47 2.20798 0.00001 0.00002 0.00003 0.00004 2.20802 A48 2.11609 0.00001 0.00005 -0.00000 0.00005 2.11613 A49 2.09149 0.00000 0.00001 -0.00001 -0.00000 2.09149 A50 2.07561 -0.00001 -0.00006 0.00001 -0.00005 2.07557 A51 2.10835 0.00000 0.00003 -0.00001 0.00002 2.10837 A52 2.09686 -0.00000 0.00003 0.00002 0.00005 2.09691 A53 2.07785 -0.00000 -0.00006 -0.00001 -0.00007 2.07778 A54 2.09084 0.00001 -0.00002 0.00003 0.00001 2.09084 A55 2.10155 0.00000 -0.00002 -0.00000 -0.00002 2.10153 A56 2.09077 -0.00001 0.00004 -0.00003 0.00001 2.09078 A57 2.09388 0.00001 -0.00003 0.00003 0.00000 2.09388 A58 2.09664 0.00000 -0.00000 0.00001 0.00001 2.09665 A59 2.09266 -0.00001 0.00003 -0.00004 -0.00001 2.09265 A60 2.09136 0.00000 -0.00004 0.00003 -0.00001 2.09135 A61 2.09095 -0.00001 0.00004 -0.00003 0.00002 2.09096 A62 2.10088 0.00000 -0.00001 -0.00000 -0.00001 2.10087 A63 2.10753 0.00000 0.00005 -0.00002 0.00004 2.10757 A64 2.08045 -0.00000 -0.00004 0.00003 -0.00001 2.08044 A65 2.09518 -0.00000 -0.00001 -0.00001 -0.00002 2.09516 A66 2.10209 -0.00001 0.00011 -0.00013 -0.00002 2.10206 A67 2.13572 0.00001 -0.00009 0.00013 0.00004 2.13576 A68 2.04536 0.00000 -0.00002 0.00001 -0.00001 2.04535 A69 2.08970 -0.00000 0.00000 0.00000 0.00000 2.08970 A70 2.08913 0.00000 0.00009 -0.00004 0.00005 2.08918 A71 2.10434 -0.00000 -0.00009 0.00004 -0.00006 2.10429 A72 2.07015 -0.00000 -0.00004 0.00002 -0.00002 2.07013 A73 2.07434 -0.00001 0.00002 -0.00003 -0.00001 2.07433 A74 2.13869 0.00001 0.00002 0.00001 0.00003 2.13872 A75 2.06384 -0.00001 -0.00001 -0.00001 -0.00002 2.06382 A76 2.09737 0.00000 0.00003 -0.00001 0.00002 2.09739 A77 2.12196 0.00000 -0.00002 0.00002 -0.00000 2.12196 A78 2.07745 0.00000 -0.00002 0.00003 0.00001 2.07746 A79 2.12291 -0.00000 -0.00001 0.00000 -0.00001 2.12291 A80 2.08282 -0.00000 0.00003 -0.00003 -0.00000 2.08282 A81 2.07512 0.00001 -0.00004 0.00007 0.00003 2.07515 A82 2.05653 -0.00000 0.00001 -0.00004 -0.00003 2.05650 A83 2.15132 -0.00001 0.00003 -0.00003 -0.00000 2.15131 A84 3.14031 -0.00001 0.00017 -0.00018 -0.00000 3.14031 A85 3.14311 -0.00001 -0.00008 -0.00022 -0.00030 3.14281 D1 0.00002 -0.00000 0.00008 -0.00004 0.00004 0.00007 D2 3.13503 -0.00000 0.00014 -0.00010 0.00004 3.13507 D3 0.00573 0.00000 -0.00012 0.00003 -0.00009 0.00564 D4 -3.11475 -0.00000 -0.00025 -0.00000 -0.00025 -3.11501 D5 1.20179 -0.00001 -0.00047 0.00003 -0.00044 1.20135 D6 -0.89637 -0.00000 -0.00047 0.00005 -0.00042 -0.89679 D7 -2.97671 0.00001 -0.00043 0.00005 -0.00038 -2.97709 D8 0.00636 -0.00000 -0.00000 0.00000 -0.00000 0.00635 D9 3.07681 -0.00000 -0.00010 -0.00001 -0.00011 3.07670 D10 -0.00839 -0.00000 -0.00001 -0.00006 -0.00007 -0.00846 D11 -3.13952 0.00000 0.00003 0.00007 0.00010 -3.13942 D12 -3.07277 0.00000 0.00012 -0.00005 0.00007 -3.07270 D13 0.07928 0.00001 0.00016 0.00008 0.00024 0.07952 D14 -1.37720 0.00001 -0.00060 -0.00006 -0.00066 -1.37786 D15 2.76843 -0.00001 -0.00074 -0.00013 -0.00087 2.76756 D16 0.71956 -0.00001 -0.00058 -0.00022 -0.00079 0.71876 D17 1.67896 0.00001 -0.00073 -0.00008 -0.00081 1.67816 D18 -0.45859 -0.00001 -0.00087 -0.00014 -0.00102 -0.45960 D19 -2.50746 -0.00001 -0.00070 -0.00023 -0.00094 -2.50840 D20 -0.00253 0.00000 0.00001 0.00006 0.00007 -0.00245 D21 3.13094 -0.00000 0.00005 -0.00009 -0.00004 3.13090 D22 -0.00227 -0.00000 -0.00002 -0.00010 -0.00011 -0.00238 D23 -3.13559 0.00000 -0.00005 0.00006 0.00001 -3.13558 D24 0.00627 0.00000 0.00001 0.00009 0.00010 0.00637 D25 3.13680 -0.00000 -0.00003 -0.00005 -0.00008 3.13672 D26 -0.00579 0.00000 -0.00002 0.00004 0.00001 -0.00578 D27 -3.14079 0.00000 -0.00008 0.00010 0.00002 -3.14077 D28 0.01046 -0.00000 -0.00007 -0.00001 -0.00008 0.01038 D29 -3.14094 -0.00000 0.00007 -0.00005 0.00002 -3.14093 D30 1.23296 -0.00001 -0.00046 -0.00016 -0.00062 1.23234 D31 -2.93627 -0.00002 -0.00057 -0.00017 -0.00074 -2.93701 D32 -0.82663 -0.00001 -0.00053 -0.00001 -0.00055 -0.82718 D33 -2.93934 0.00000 -0.00032 -0.00009 -0.00041 -2.93975 D34 -0.82538 -0.00000 -0.00043 -0.00010 -0.00053 -0.82592 D35 1.28426 -0.00000 -0.00039 0.00005 -0.00034 1.28392 D36 -0.85619 0.00000 -0.00036 -0.00000 -0.00036 -0.85655 D37 1.25776 -0.00000 -0.00047 -0.00001 -0.00048 1.25729 D38 -2.91578 0.00000 -0.00043 0.00014 -0.00028 -2.91607 D39 -0.96995 0.00000 -0.00001 -0.00001 -0.00002 -0.96998 D40 1.15526 -0.00000 0.00003 -0.00000 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-0.00037 0.00062 0.98701 D59 3.08377 0.00000 0.00080 -0.00026 0.00053 3.08430 D60 3.09216 0.00000 0.00082 -0.00022 0.00060 3.09276 D61 -1.09540 0.00000 0.00088 -0.00025 0.00063 -1.09477 D62 1.00198 0.00000 0.00069 -0.00015 0.00054 1.00252 D63 2.29593 0.00000 -0.00016 0.00017 0.00001 2.29594 D64 -0.85287 0.00000 -0.00010 0.00010 0.00000 -0.85287 D65 -1.84805 0.00000 -0.00019 0.00020 0.00001 -1.84804 D66 1.28634 0.00000 -0.00014 0.00014 0.00000 1.28634 D67 0.24389 0.00000 -0.00006 0.00010 0.00003 0.24392 D68 -2.90491 0.00000 -0.00000 0.00003 0.00003 -2.90488 D69 -0.01025 -0.00000 0.00013 -0.00002 0.00011 -0.01014 D70 -3.14122 -0.00000 -0.00002 0.00002 0.00000 -3.14121 D71 3.10811 0.00000 0.00028 0.00002 0.00030 3.10841 D72 -0.02285 0.00000 0.00013 0.00006 0.00019 -0.02266 D73 2.91147 0.00001 0.00165 0.00029 0.00194 2.91341 D74 -0.22996 0.00001 0.00168 0.00026 0.00194 -0.22802 D75 -0.24127 0.00001 0.00181 0.00024 0.00205 -0.23922 D76 2.90048 0.00001 0.00184 0.00021 0.00205 2.90253 D77 3.13343 0.00000 0.00011 -0.00000 0.00011 3.13354 D78 -0.02534 0.00000 0.00026 -0.00002 0.00024 -0.02510 D79 -0.00832 0.00000 0.00008 0.00003 0.00011 -0.00821 D80 3.11610 0.00000 0.00023 0.00001 0.00024 3.11634 D81 -3.13651 -0.00000 -0.00008 -0.00000 -0.00008 -3.13659 D82 -0.00216 -0.00000 -0.00006 -0.00001 -0.00007 -0.00223 D83 0.00524 -0.00000 -0.00005 -0.00003 -0.00008 0.00516 D84 3.13958 -0.00000 -0.00003 -0.00004 -0.00007 3.13952 D85 0.00554 -0.00000 -0.00004 -0.00002 -0.00006 0.00548 D86 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11906 -0.00000 -0.00019 0.00000 -0.00019 -3.11925 D88 0.01394 -0.00000 -0.00014 0.00002 -0.00012 0.01382 D89 3.13954 0.00000 -0.00006 0.00007 0.00001 3.13955 D90 0.00040 0.00000 -0.00003 0.00001 -0.00002 0.00038 D91 0.00648 0.00000 -0.00010 0.00005 -0.00006 0.00643 D92 -3.13266 -0.00000 -0.00008 -0.00001 -0.00008 -3.13274 D93 3.14061 -0.00000 0.00009 -0.00007 0.00002 3.14063 D94 0.00153 -0.00000 0.00006 -0.00004 0.00001 0.00154 D95 -0.00343 0.00000 0.00006 -0.00001 0.00004 -0.00338 D96 3.14067 0.00000 0.00003 0.00001 0.00004 3.14071 D97 0.00056 0.00000 -0.00002 0.00002 0.00001 0.00057 D98 -3.13372 -0.00000 -0.00004 0.00003 -0.00001 -3.13373 D99 3.13963 -0.00000 0.00001 -0.00000 0.00001 3.13964 D100 0.00535 -0.00000 -0.00001 0.00001 -0.00001 0.00534 D101 3.13402 -0.00000 -0.00000 -0.00003 -0.00003 3.13399 D102 -0.01338 -0.00000 0.00016 -0.00013 0.00003 -0.01335 D103 -0.00321 0.00000 -0.00001 0.00001 -0.00000 -0.00321 D104 3.13258 0.00000 0.00016 -0.00009 0.00006 3.13264 D105 0.03017 0.00000 0.00002 0.00016 0.00018 0.03035 D106 -3.13438 0.00000 0.00010 -0.00002 0.00008 -3.13430 D107 -3.11588 -0.00000 0.00002 0.00012 0.00015 -3.11573 D108 0.00276 -0.00000 0.00011 -0.00006 0.00005 0.00281 D109 -3.14043 -0.00000 -0.00003 -0.00001 -0.00004 -3.14047 D110 -0.00069 -0.00000 -0.00013 0.00008 -0.00005 -0.00074 D111 0.00702 0.00000 -0.00020 0.00010 -0.00010 0.00692 D112 -3.13642 0.00000 -0.00030 0.00018 -0.00011 -3.13654 D113 -3.13832 -0.00000 0.00007 -0.00003 0.00004 -3.13828 D114 -0.00332 0.00000 0.00001 0.00002 0.00003 -0.00329 D115 0.00513 -0.00000 0.00017 -0.00012 0.00006 0.00518 D116 3.14013 0.00000 0.00011 -0.00007 0.00004 3.14017 D117 -0.00549 0.00000 -0.00007 0.00006 -0.00001 -0.00550 D118 3.13191 0.00000 -0.00007 0.00003 -0.00004 3.13187 D119 -3.14039 0.00000 -0.00001 0.00001 0.00000 -3.14039 D120 -0.00300 0.00000 -0.00000 -0.00002 -0.00003 -0.00302 D121 3.12051 0.00000 0.00002 -0.00015 -0.00014 3.12038 D122 0.00165 -0.00000 -0.00007 0.00002 -0.00004 0.00161 D123 -0.01698 0.00000 0.00001 -0.00012 -0.00011 -0.01709 D124 -3.13584 -0.00000 -0.00007 0.00006 -0.00001 -3.13586 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.007750 0.000006 NO RMS Displacement 0.001366 0.000004 NO Predicted change in Energy=-8.036266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900037 8.091733 6.694115 2 9 0 -1.723699 11.016197 3.033597 3 9 0 2.312404 9.212590 -0.085710 4 8 0 1.182857 8.320949 4.470188 5 7 0 1.080510 11.279280 4.989288 6 7 0 2.354614 11.068679 5.376690 7 7 0 2.180631 13.006475 4.225498 8 7 0 -0.474149 7.322407 6.509209 9 7 0 3.563466 4.009420 12.041796 10 6 0 2.970202 12.131152 4.896221 11 6 0 0.998826 12.431673 4.301918 12 6 0 0.044520 10.309519 5.235507 13 6 0 0.064516 9.132927 4.230371 14 6 0 -1.251858 8.308708 4.387936 15 6 0 -1.244891 7.078576 3.479906 16 6 0 -1.420185 7.885181 5.816232 17 6 0 -2.168805 7.370076 8.064811 18 6 0 -0.873695 7.027025 7.792532 19 6 0 2.812862 4.522692 11.323266 20 6 0 0.071599 6.388347 8.713479 21 6 0 -0.189191 6.315431 10.085254 22 6 0 0.703384 5.703246 10.943296 23 6 0 1.886435 5.154145 10.439325 24 6 0 2.160760 5.227292 9.071422 25 6 0 1.258754 5.839149 8.221016 26 6 0 0.183594 9.635561 2.804130 27 6 0 1.217461 9.193757 1.985299 28 6 0 1.306825 9.654545 0.684834 29 6 0 0.399850 10.549811 0.149215 30 6 0 -0.632943 11.001847 0.958458 31 6 0 -0.718902 10.538960 2.255833 32 1 0 4.026613 12.283172 5.041622 33 1 0 0.070592 12.799541 3.897259 34 1 0 1.029033 7.882331 5.322442 35 1 0 -2.083877 8.958606 4.116800 36 1 0 -2.726727 7.222430 8.973019 37 1 0 -1.090047 6.754251 10.490613 38 1 0 0.496861 5.652972 12.002412 39 1 0 3.075650 4.803254 8.683844 40 1 0 1.463808 5.891227 7.162170 41 1 0 1.945434 8.498876 2.371996 42 1 0 0.506879 10.885553 -0.871278 43 1 0 -1.366490 11.708170 0.599019 44 1 0 -0.910654 10.826615 5.198035 45 1 0 0.190236 9.912937 6.237652 46 1 0 -0.386925 6.451890 3.714805 47 1 0 -2.154150 6.496540 3.619500 48 1 0 -1.181309 7.377301 2.435114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830699 0.000000 3 F 8.625074 5.410472 0.000000 4 O 4.654934 4.216186 4.777773 0.000000 5 N 5.376955 3.428925 5.616439 3.005272 0.000000 6 N 6.181357 4.703773 5.769286 3.121663 1.348249 7 N 7.487453 4.541545 5.744340 4.796831 2.185600 8 N 2.551664 5.223537 7.404771 2.810758 4.514860 9 N 9.329515 12.577627 13.255737 9.032487 10.428509 10 C 7.349084 5.171576 5.811225 4.230101 2.074918 11 C 6.305460 3.320295 5.598148 4.118281 1.344307 12 C 3.964408 2.911082 5.887436 2.415768 1.440255 13 C 3.992831 2.859491 4.867023 1.402679 2.492996 14 C 2.842892 3.063881 5.790896 2.436134 3.824377 15 C 3.754616 3.991654 5.470099 2.901397 5.033054 16 C 1.733005 4.199814 7.108246 2.962693 4.296186 17 C 1.712978 6.229400 9.481935 5.005907 5.941276 18 C 2.538934 6.267652 8.774658 4.116019 5.455159 19 C 8.173390 11.465802 12.345458 8.003021 9.421878 20 C 3.976177 7.543285 9.509116 4.793262 6.229665 21 C 4.690817 8.612652 10.867384 6.118299 7.226396 22 C 6.061770 9.832676 11.685180 6.998813 8.166063 23 C 6.750284 10.111455 11.288436 6.793692 8.238306 24 C 6.282379 9.222569 9.987926 5.630130 7.379520 25 C 4.970021 7.912406 9.027291 4.498199 6.330154 26 C 5.198478 2.365709 3.614127 2.345737 2.877705 27 C 6.351472 3.615334 2.342720 2.633945 3.659524 28 C 7.500102 4.068767 1.341734 4.015315 4.606442 29 C 7.730920 3.612013 2.345467 4.924605 4.941835 30 C 6.819549 2.344389 3.600944 4.776672 4.388677 31 C 5.517665 1.357310 4.053504 3.666010 3.355254 32 H 8.263013 6.221212 6.217436 4.910468 3.112886 33 H 6.229807 2.673146 5.809990 4.650072 2.126889 34 H 4.166885 4.757884 5.715308 0.970764 3.413634 35 H 2.839039 2.353028 6.087108 3.347094 4.019963 36 H 2.445225 7.118670 10.555291 6.063586 6.842747 37 H 4.413425 8.612362 11.378872 6.623152 7.446594 38 H 6.757551 10.683385 12.731449 8.020167 9.009988 39 H 7.105065 9.672627 9.845297 5.806181 7.718111 40 H 4.909628 7.312362 8.017690 3.637204 5.822323 41 H 6.505773 4.498574 2.585416 2.239552 3.915222 42 H 8.754866 4.498955 2.583765 5.963674 5.901721 43 H 7.251247 2.556090 4.497893 5.740940 5.044425 44 H 3.698038 2.319865 6.396182 3.345282 2.052611 45 H 3.615928 3.891824 6.706638 2.577528 2.053750 46 H 4.228606 4.804572 5.417727 2.555034 5.203976 47 H 3.543197 4.577758 6.407466 3.897146 5.934133 48 H 4.647960 3.727456 4.682827 3.259030 5.183152 6 7 8 9 10 6 N 0.000000 7 N 2.260657 0.000000 8 N 4.828980 6.676214 0.000000 9 N 9.783562 11.998073 7.608399 0.000000 10 C 1.318578 1.356276 6.131012 10.833916 0.000000 11 C 2.202510 1.316396 5.757290 11.722519 2.080824 12 C 2.435732 3.585619 3.288491 9.919667 3.463102 13 C 3.210254 4.413881 2.959940 9.975537 4.227968 14 C 4.647764 5.820428 2.465242 10.012632 5.717973 15 C 5.698697 6.886951 3.135311 10.288148 6.730637 16 C 4.957516 6.459409 1.300737 8.866564 6.176583 17 C 6.431717 8.088691 2.300876 7.743988 7.688771 18 C 5.709049 7.603056 1.376156 6.844749 7.015431 19 C 8.855602 11.079378 6.466683 1.158939 9.960940 20 C 6.184806 8.269802 2.455426 5.378673 7.480185 21 C 7.157855 9.204503 3.726030 4.819562 8.410139 22 C 7.905791 10.032360 4.865120 3.500831 9.111726 23 C 7.799434 10.017848 5.071442 2.586647 8.976590 24 C 6.914508 9.165101 4.230507 3.503415 8.108685 25 C 6.053022 8.257396 2.851893 4.822651 7.319331 26 C 3.658582 4.167914 4.417117 11.331879 4.286024 27 C 4.038562 4.525816 5.179697 11.554835 4.491531 28 C 5.011103 4.953309 6.521816 12.881788 5.161025 29 C 5.605071 5.081581 7.185370 13.936236 5.625070 30 C 5.333924 4.754817 6.661406 13.760243 5.455636 31 C 4.412126 4.286665 5.338289 12.519531 4.807931 32 H 2.093524 2.144033 6.857103 10.847669 1.077152 33 H 3.225114 2.145420 6.092456 12.481982 3.138854 34 H 3.451510 5.365288 1.995366 8.159198 4.690658 35 H 5.073454 5.880739 3.315417 10.917531 6.017994 36 H 7.317598 8.948536 3.339830 7.701127 8.553995 37 H 7.525435 9.436064 4.068625 5.620983 8.757505 38 H 8.756787 10.834643 5.822813 3.479494 9.928856 39 H 7.121285 9.379273 4.865824 3.484821 8.249563 40 H 5.548647 7.730760 2.496059 5.635646 6.807379 41 H 3.974859 4.879471 4.935078 10.783240 4.540406 42 H 6.518034 5.768611 8.254091 14.945615 6.394022 43 H 6.089475 5.236317 7.413605 14.646241 6.119784 44 H 3.279099 3.905594 3.766854 10.645608 4.105356 45 H 2.600293 4.192900 2.688121 8.939703 3.801068 46 H 5.620733 7.058027 2.928157 9.534675 6.702243 47 H 6.657411 7.844540 3.443091 10.479120 7.722554 48 H 5.897617 6.796743 4.135377 11.231378 6.774303 11 12 13 14 15 11 C 0.000000 12 C 2.507155 0.000000 13 C 3.429254 1.547600 0.000000 14 C 4.698066 2.530260 1.561091 0.000000 15 C 5.862220 3.896628 2.549138 1.528984 0.000000 16 C 5.367993 2.891369 2.505227 1.499246 2.477854 17 C 7.057834 4.641561 4.774756 3.904002 4.686144 18 C 6.700817 4.261017 4.243118 3.657457 4.328879 19 C 10.730426 8.843749 8.894764 8.885644 9.193270 20 C 7.539457 5.241433 5.256522 4.914229 5.440575 21 C 8.500987 6.287083 6.502485 6.128772 6.732572 22 C 9.458696 7.364151 7.565331 7.320120 7.835146 23 C 9.561277 7.553162 7.596131 7.511288 7.870334 24 C 8.717877 6.709825 6.563840 6.563241 6.803732 25 C 7.673869 5.511065 5.310407 5.205228 5.502958 26 C 3.275090 2.526886 1.516900 2.515850 3.005896 27 C 3.987308 3.631056 2.524546 3.557177 3.573656 28 C 4.570624 4.767707 3.792921 4.697989 4.578132 29 C 4.598382 5.104348 4.333110 5.071236 5.084107 30 C 3.985700 4.385365 3.832066 4.404245 4.703640 31 C 3.274052 3.084463 2.547445 3.131123 3.708002 32 H 3.120370 4.448591 5.126439 6.639723 7.570702 33 H 1.077355 2.826976 3.681719 4.707145 5.885076 34 H 4.662499 2.620699 1.920131 2.501512 3.035077 35 H 4.647529 2.757997 2.158443 1.090017 2.155004 36 H 7.926862 5.583809 5.825268 4.937431 5.691294 37 H 8.654274 6.445410 6.795715 6.299618 7.019913 38 H 10.271337 8.226728 8.526525 8.251739 8.814713 39 H 9.039206 7.169221 6.902638 7.033517 7.136185 40 H 7.153649 5.024711 4.589345 4.573339 4.722914 41 H 4.481915 3.884791 2.719087 3.784555 3.663726 42 H 5.421665 6.151294 5.412412 6.114950 6.041074 43 H 4.453048 5.044224 4.676150 5.091697 5.454121 44 H 2.650538 1.086807 2.180805 2.666934 4.136602 45 H 3.277944 1.087568 2.157173 2.841590 4.206941 46 H 6.166264 4.168930 2.767231 2.156151 1.088126 47 H 6.755202 4.688756 3.499454 2.165312 1.088579 48 H 5.812454 4.235889 2.803079 2.164719 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.425257 0.000000 18 C 2.222802 1.367162 0.000000 19 C 7.717023 6.598647 5.685813 0.000000 20 C 3.586081 2.530608 1.466163 4.219736 0.000000 21 C 4.712114 3.018831 2.496295 3.709301 1.398247 22 C 5.962984 4.394710 3.763892 2.447035 2.416733 23 C 6.305972 5.195541 4.258111 1.427709 2.792029 24 C 5.521215 4.934565 3.752668 2.447958 2.416767 25 C 4.140767 3.757167 2.478303 3.711100 1.397668 26 C 3.835191 6.192008 5.727694 10.277653 6.743690 27 C 4.831728 7.193961 6.541530 10.562281 7.379141 28 C 6.074412 8.471296 7.885296 11.907153 8.755168 29 C 6.521338 8.908724 8.511888 12.923165 9.527442 30 C 5.825060 8.127046 7.909598 12.699696 9.051029 31 C 4.495640 6.774088 6.558406 11.440594 7.717103 32 H 7.043433 8.465305 7.694647 10.057698 7.992098 33 H 5.482317 7.201561 7.027572 11.453028 8.018690 34 H 2.498501 4.243720 3.233151 7.104865 3.827244 35 H 2.116789 4.256457 4.325107 9.776939 5.690498 36 H 3.480172 1.076066 2.205779 6.595400 2.931499 37 H 4.820564 2.725340 2.720451 4.572293 2.154417 38 H 6.850303 5.055584 4.635681 2.665077 3.396867 39 H 6.159059 5.871634 4.619190 2.667268 3.396721 40 H 3.755639 4.024628 2.674194 4.583399 2.142879 41 H 4.854562 7.114021 6.284588 9.832990 6.941181 42 H 7.578825 9.968528 9.584144 13.946700 10.596315 43 H 6.468186 8.671840 8.596662 13.568624 9.808827 44 H 3.048577 4.663583 4.601050 9.545809 5.746425 45 H 2.623517 3.920425 3.446460 7.861067 4.308890 46 H 2.745532 4.789646 4.146755 8.476386 5.020062 47 H 2.700492 4.530349 4.397178 9.376315 5.560061 48 H 3.427384 5.715653 5.377662 10.153888 6.478092 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404616 1.398252 0.000000 24 C 2.781039 2.419585 1.397055 0.000000 25 C 2.408065 2.781675 2.405017 1.382452 0.000000 26 C 8.011055 9.054243 9.015484 7.913341 6.701595 27 C 8.710494 9.627754 9.393430 8.175316 7.080908 28 C 10.087400 11.009675 10.758236 9.521798 8.447106 29 C 10.816738 11.836111 11.713646 10.537352 9.385202 30 C 10.269266 11.382352 11.420583 10.342652 9.109156 31 C 8.911713 10.043857 10.136743 9.108157 7.847468 32 H 8.878353 9.442936 9.194486 8.337034 7.700326 33 H 8.966741 10.020203 10.224871 9.406366 8.279714 34 H 5.159808 6.037256 5.861794 4.731267 3.553744 35 H 6.796959 8.060226 8.379237 7.515845 6.144004 36 H 2.915271 4.237403 5.263946 5.279943 4.285212 37 H 1.080934 2.127423 3.379706 3.861794 3.391953 38 H 2.141265 1.080234 2.150114 3.397127 3.861878 39 H 3.861323 3.397463 2.149202 1.080300 2.142055 40 H 3.384786 3.861411 3.385505 2.138175 1.079775 41 H 8.295686 9.100847 8.733413 7.458682 6.461943 42 H 11.891851 12.902677 12.754683 11.558915 10.425992 43 H 10.975260 12.138681 12.262479 11.234985 9.971568 44 H 6.690008 7.865244 8.214119 7.469213 6.222505 45 H 5.281104 6.334660 6.570940 5.819664 4.655235 46 H 6.374978 7.348491 7.216056 6.056706 4.836285 47 H 6.760165 7.901443 8.039798 7.067736 5.766630 48 H 7.786945 8.873764 8.855556 7.735150 6.465020 26 27 28 29 30 26 C 0.000000 27 C 1.390883 0.000000 28 C 2.398630 1.382578 0.000000 29 C 2.816237 2.424578 1.382387 0.000000 30 C 2.437207 2.783449 2.377561 1.387757 0.000000 31 C 1.389697 2.373239 2.711789 2.385280 1.380158 32 H 5.175423 5.174642 5.769621 6.331950 6.326570 33 H 3.349398 4.239408 4.662504 4.383780 3.516137 34 H 3.182841 3.590525 4.972456 5.854366 5.615862 35 H 2.706066 3.936677 4.874380 4.943942 4.031770 36 H 7.235217 8.262625 9.533034 9.935112 9.105005 37 H 8.306993 9.144186 10.502857 11.116230 10.445717 38 H 10.028337 10.648896 12.031467 12.825238 12.322981 39 H 8.141635 8.221915 9.520920 10.631214 10.576285 40 H 5.886553 6.145518 7.492870 8.486222 8.306675 41 H 2.140765 1.078118 2.142407 3.396457 3.861475 42 H 3.895589 3.395163 2.139341 1.079622 2.158854 43 H 3.400145 3.862752 3.372145 2.159648 1.079898 44 H 2.889078 4.185304 5.163327 5.223469 4.252275 45 H 3.444714 4.433386 5.669861 6.125243 5.452819 46 H 3.360146 3.617054 4.722977 5.488662 5.325419 47 H 3.997915 4.616639 5.528436 5.915640 5.449129 48 H 2.664370 3.042358 3.800017 4.217845 3.952031 31 32 33 34 35 31 C 0.000000 32 H 5.772590 0.000000 33 H 2.903068 4.150459 0.000000 34 H 4.417810 5.332142 5.208523 0.000000 35 H 2.797120 7.017558 4.409390 3.507441 0.000000 36 H 7.755728 9.309919 8.043164 5.279007 5.197155 37 H 9.070467 9.297347 9.020251 5.698513 6.817065 38 H 10.970268 10.240669 10.814280 7.062241 8.931422 39 H 9.413622 8.373726 9.791955 4.996837 8.046462 40 H 7.101957 7.205669 7.766949 2.745565 5.591883 41 H 3.357697 5.077313 4.933273 3.150405 4.414866 42 H 3.376609 7.021698 5.156805 6.903199 5.941891 43 H 2.128721 7.010913 3.759612 6.533476 4.522116 44 H 2.962443 5.150012 2.558769 3.527984 2.456620 45 H 4.131987 4.665435 3.718096 2.380031 3.252745 46 H 4.352350 7.432604 6.366733 2.575965 3.053665 47 H 4.501187 8.585416 6.689876 3.866921 2.512770 48 H 3.200320 7.614716 5.753764 3.671148 2.478552 36 37 38 39 40 36 H 0.000000 37 H 2.280572 0.000000 38 H 4.693820 2.452882 0.000000 39 H 6.293141 4.942047 4.287781 0.000000 40 H 4.755193 4.283166 4.941629 2.469253 0.000000 41 H 8.187302 8.841369 10.146056 7.400975 5.475178 42 H 10.990216 12.194687 13.896471 11.614357 9.507644 43 H 9.596665 11.066226 13.045109 11.522798 9.215334 44 H 5.526190 6.680398 8.662981 8.020123 5.818415 45 H 4.819724 5.450147 7.174523 6.357541 4.318666 46 H 5.806653 6.818898 8.372800 6.276844 3.952706 47 H 5.432764 6.957796 8.832479 7.474329 5.099660 48 H 6.719859 8.080073 9.865230 7.987117 5.616949 41 42 43 44 45 41 H 0.000000 42 H 4.276037 0.000000 43 H 4.940837 2.519521 0.000000 44 H 4.643502 6.232931 4.704878 0.000000 45 H 4.474772 7.182139 6.118859 1.768494 0.000000 46 H 3.381300 6.441150 6.188389 4.648923 4.321657 47 H 4.729926 6.819941 6.074933 4.773636 4.901288 48 H 3.322414 5.107841 4.707649 4.427725 4.771779 46 47 48 46 H 0.000000 47 H 1.770356 0.000000 48 H 1.767779 1.767747 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393266 0.0703388 0.0656611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8402905420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8004628726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.001041 -0.000218 0.000419 Rot= 1.000000 0.000011 -0.000020 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3375 1951. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2091 328. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965562 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001888 0.000006219 -0.000000819 2 9 -0.000001282 -0.000002758 0.000011341 3 9 -0.000001528 0.000000916 -0.000000779 4 8 0.000017874 -0.000007069 0.000017446 5 7 -0.000020254 -0.000000680 0.000004631 6 7 0.000007820 0.000001051 0.000002103 7 7 0.000009391 -0.000019447 0.000000824 8 7 -0.000016637 0.000012465 -0.000001670 9 7 -0.000021323 0.000001655 -0.000011270 10 6 0.000005311 0.000019794 0.000000357 11 6 -0.000002372 -0.000014580 0.000006886 12 6 0.000001999 -0.000011795 -0.000010989 13 6 -0.000030640 0.000006936 -0.000006207 14 6 0.000039273 0.000017891 0.000003136 15 6 -0.000013658 -0.000001084 0.000002255 16 6 -0.000000847 -0.000017004 0.000004450 17 6 -0.000002344 -0.000005518 -0.000005314 18 6 0.000006296 -0.000001864 0.000005980 19 6 0.000030425 -0.000009210 0.000013150 20 6 0.000004199 0.000000096 -0.000004292 21 6 0.000006296 -0.000009281 -0.000005812 22 6 -0.000004014 0.000002895 -0.000019778 23 6 -0.000008496 -0.000004285 0.000002757 24 6 -0.000016282 0.000004118 0.000003536 25 6 -0.000005367 0.000004647 0.000005137 26 6 -0.000002312 -0.000000170 -0.000010003 27 6 0.000004240 -0.000010527 0.000004908 28 6 -0.000011333 0.000010159 -0.000000588 29 6 0.000017394 -0.000005974 -0.000008297 30 6 0.000002177 -0.000004554 0.000010630 31 6 -0.000001564 0.000008852 -0.000006560 32 1 0.000003599 -0.000000574 0.000000935 33 1 0.000006450 0.000010322 -0.000000537 34 1 0.000000074 -0.000001539 -0.000003725 35 1 -0.000004353 0.000015800 -0.000004153 36 1 -0.000001250 0.000002702 -0.000000763 37 1 -0.000003624 0.000000060 0.000001844 38 1 0.000000780 -0.000003235 0.000002131 39 1 0.000000696 -0.000003283 0.000000958 40 1 -0.000000066 -0.000001769 -0.000001381 41 1 -0.000001777 0.000006840 0.000000393 42 1 0.000001771 0.000000840 0.000002902 43 1 -0.000000768 0.000003103 0.000002031 44 1 -0.000007722 0.000009739 -0.000003412 45 1 0.000009722 -0.000009585 -0.000002512 46 1 0.000001910 0.000003394 -0.000000532 47 1 -0.000001167 -0.000003022 0.000000058 48 1 0.000001394 -0.000001687 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039273 RMS 0.000009034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025465 RMS 0.000005626 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= -1.04D-07 DEPred=-8.04D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.25D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00334 0.00419 0.00620 0.00808 Eigenvalues --- 0.01109 0.01213 0.01382 0.01689 0.01761 Eigenvalues --- 0.01844 0.01873 0.01903 0.01982 0.02110 Eigenvalues --- 0.02126 0.02185 0.02191 0.02217 0.02227 Eigenvalues --- 0.02229 0.02255 0.02256 0.02261 0.02279 Eigenvalues --- 0.02282 0.02299 0.02310 0.02320 0.02321 Eigenvalues --- 0.02334 0.02390 0.02466 0.02546 0.02594 Eigenvalues --- 0.03585 0.04015 0.04594 0.04995 0.05316 Eigenvalues --- 0.05516 0.05683 0.05718 0.05945 0.06400 Eigenvalues --- 0.07301 0.08160 0.08240 0.09709 0.12805 Eigenvalues --- 0.15711 0.15864 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16016 0.16157 0.16288 0.16410 0.17701 Eigenvalues --- 0.19117 0.19669 0.21873 0.22055 0.22381 Eigenvalues --- 0.22697 0.23025 0.23444 0.23540 0.23979 Eigenvalues --- 0.24388 0.24647 0.24878 0.24959 0.24993 Eigenvalues --- 0.25135 0.25180 0.25877 0.26392 0.27036 Eigenvalues --- 0.29489 0.29912 0.30597 0.30972 0.31177 Eigenvalues --- 0.32164 0.33631 0.34769 0.34979 0.35013 Eigenvalues --- 0.35075 0.35148 0.35448 0.35844 0.35949 Eigenvalues --- 0.35970 0.35986 0.36007 0.36016 0.36075 Eigenvalues --- 0.36342 0.36350 0.36458 0.36522 0.38207 Eigenvalues --- 0.39275 0.39960 0.41761 0.42204 0.42914 Eigenvalues --- 0.43651 0.44360 0.45541 0.46117 0.47208 Eigenvalues --- 0.47304 0.47645 0.47773 0.47991 0.48370 Eigenvalues --- 0.48829 0.49571 0.49686 0.50148 0.52985 Eigenvalues --- 0.53556 0.54321 0.55072 0.56507 0.60367 Eigenvalues --- 0.64511 0.71063 1.30028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.93717187D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48169 -0.17188 -0.39387 0.01341 0.07065 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00118383 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00005 -0.00002 0.00003 3.27493 R2 3.23706 0.00000 -0.00003 0.00001 -0.00002 3.23704 R3 2.56494 0.00001 -0.00003 0.00001 -0.00002 2.56493 R4 2.53551 -0.00000 0.00003 -0.00000 0.00003 2.53554 R5 2.65068 0.00002 0.00000 0.00005 0.00005 2.65073 R6 1.83448 -0.00000 -0.00001 0.00000 -0.00001 1.83447 R7 2.54782 0.00002 0.00000 0.00001 0.00002 2.54784 R8 2.54037 -0.00000 -0.00003 0.00000 -0.00002 2.54035 R9 2.72169 -0.00000 0.00005 -0.00002 0.00002 2.72171 R10 2.49175 0.00001 -0.00002 0.00001 -0.00001 2.49174 R11 2.56299 -0.00002 0.00003 -0.00003 0.00000 2.56299 R12 2.48763 0.00000 0.00002 -0.00001 0.00001 2.48763 R13 2.45804 -0.00002 -0.00002 -0.00001 -0.00004 2.45800 R14 2.60056 -0.00001 0.00003 -0.00002 0.00001 2.60057 R15 2.19008 -0.00002 0.00001 -0.00001 -0.00001 2.19007 R16 2.03552 0.00000 -0.00000 0.00000 -0.00000 2.03552 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92454 -0.00002 -0.00000 -0.00005 -0.00005 2.92449 R19 2.05377 0.00001 0.00000 0.00002 0.00002 2.05379 R20 2.05521 0.00000 -0.00001 0.00001 -0.00000 2.05520 R21 2.95003 -0.00003 0.00007 -0.00009 -0.00003 2.95001 R22 2.86652 -0.00000 -0.00005 0.00001 -0.00004 2.86649 R23 2.88936 0.00000 -0.00004 0.00002 -0.00002 2.88934 R24 2.83316 0.00000 -0.00001 0.00001 -0.00000 2.83316 R25 2.05983 0.00001 -0.00001 0.00003 0.00002 2.05985 R26 2.05626 0.00000 -0.00001 0.00001 -0.00001 2.05625 R27 2.05712 0.00000 0.00001 -0.00000 0.00001 2.05713 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58356 0.00000 0.00000 0.00001 0.00001 2.58357 R30 2.03347 -0.00000 -0.00001 0.00000 -0.00001 2.03347 R31 2.77065 -0.00000 0.00002 -0.00001 0.00001 2.77066 R32 2.69798 0.00001 0.00000 0.00001 0.00002 2.69799 R33 2.64230 -0.00001 -0.00000 0.00000 0.00000 2.64230 R34 2.64121 -0.00001 -0.00001 0.00000 -0.00001 2.64120 R35 2.61008 -0.00001 0.00002 -0.00002 -0.00000 2.61007 R36 2.04267 0.00000 -0.00001 0.00001 -0.00000 2.04267 R37 2.64231 -0.00001 -0.00002 0.00000 -0.00001 2.64230 R38 2.04135 0.00000 -0.00001 0.00001 0.00000 2.04135 R39 2.64005 -0.00001 -0.00001 -0.00000 -0.00001 2.64004 R40 2.61246 -0.00000 0.00002 -0.00001 0.00000 2.61246 R41 2.04147 0.00000 -0.00001 0.00001 -0.00000 2.04147 R42 2.04048 0.00000 -0.00001 0.00000 -0.00001 2.04047 R43 2.62839 -0.00000 0.00001 -0.00000 0.00001 2.62839 R44 2.62615 -0.00001 -0.00001 -0.00001 -0.00002 2.62613 R45 2.61269 0.00000 -0.00003 0.00002 -0.00001 2.61268 R46 2.03735 -0.00001 0.00001 -0.00002 -0.00001 2.03734 R47 2.61233 -0.00001 0.00001 -0.00002 -0.00000 2.61233 R48 2.62248 0.00001 -0.00002 0.00002 0.00000 2.62249 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60812 -0.00001 0.00002 -0.00002 0.00001 2.60813 R51 2.04071 0.00000 -0.00000 0.00000 0.00000 2.04071 A1 1.56141 -0.00000 -0.00001 -0.00001 -0.00002 1.56139 A2 1.86013 0.00000 -0.00001 0.00001 0.00000 1.86013 A3 1.91585 -0.00001 0.00002 -0.00000 0.00001 1.91586 A4 2.12405 0.00000 -0.00012 0.00004 -0.00008 2.12396 A5 2.24070 0.00001 0.00010 -0.00003 0.00007 2.24076 A6 1.78300 0.00001 -0.00001 -0.00001 -0.00002 1.78298 A7 1.78454 0.00001 -0.00003 0.00001 -0.00002 1.78452 A8 1.95900 0.00001 0.00002 0.00001 0.00003 1.95902 A9 2.01357 -0.00001 0.00002 0.00001 0.00003 2.01360 A10 2.12046 0.00000 0.00002 -0.00001 0.00001 2.12047 A11 2.14912 0.00000 -0.00004 0.00000 -0.00003 2.14909 A12 1.92778 0.00000 0.00001 0.00000 0.00001 1.92779 A13 2.13781 0.00001 -0.00006 0.00007 0.00001 2.13782 A14 2.21755 -0.00001 0.00005 -0.00007 -0.00002 2.21752 A15 1.97315 0.00001 -0.00001 0.00000 -0.00001 1.97314 A16 1.88171 -0.00000 0.00009 -0.00005 0.00004 1.88175 A17 1.88250 -0.00000 -0.00015 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3.14074 D97 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D98 -3.13373 -0.00000 -0.00001 0.00000 -0.00001 -3.13374 D99 3.13964 0.00000 0.00001 0.00001 0.00002 3.13966 D100 0.00534 0.00000 -0.00000 0.00001 0.00001 0.00535 D101 3.13399 -0.00000 -0.00002 -0.00002 -0.00003 3.13396 D102 -0.01335 -0.00000 0.00004 -0.00007 -0.00003 -0.01338 D103 -0.00321 -0.00000 -0.00001 0.00001 0.00000 -0.00321 D104 3.13264 -0.00000 0.00005 -0.00005 0.00000 3.13264 D105 0.03035 -0.00000 0.00011 -0.00005 0.00006 0.03041 D106 -3.13430 0.00000 0.00005 0.00000 0.00006 -3.13425 D107 -3.11573 -0.00000 0.00011 -0.00008 0.00003 -3.11570 D108 0.00281 0.00000 0.00005 -0.00003 0.00002 0.00283 D109 -3.14047 0.00000 -0.00002 0.00001 -0.00001 -3.14048 D110 -0.00074 0.00000 -0.00004 0.00002 -0.00002 -0.00076 D111 0.00692 0.00000 -0.00008 0.00007 -0.00001 0.00691 D112 -3.13654 0.00000 -0.00010 0.00008 -0.00002 -3.13656 D113 -3.13828 -0.00000 0.00004 -0.00003 0.00001 -3.13827 D114 -0.00329 -0.00000 0.00002 -0.00000 0.00001 -0.00328 D115 0.00518 -0.00000 0.00006 -0.00004 0.00002 0.00520 D116 3.14017 -0.00000 0.00004 -0.00001 0.00002 3.14019 D117 -0.00550 0.00000 -0.00002 0.00002 0.00000 -0.00549 D118 3.13187 0.00000 -0.00004 0.00004 0.00000 3.13187 D119 -3.14039 0.00000 0.00000 -0.00001 -0.00000 -3.14039 D120 -0.00302 0.00000 -0.00002 0.00001 -0.00000 -0.00303 D121 3.12038 0.00000 -0.00009 0.00006 -0.00003 3.12034 D122 0.00161 -0.00000 -0.00003 0.00001 -0.00002 0.00158 D123 -0.01709 0.00000 -0.00007 0.00004 -0.00003 -0.01712 D124 -3.13586 -0.00000 -0.00001 -0.00001 -0.00002 -3.13588 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007031 0.000006 NO RMS Displacement 0.001184 0.000004 NO Predicted change in Energy=-4.337069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900159 8.091864 6.694112 2 9 0 -1.723945 11.016051 3.033699 3 9 0 2.311830 9.212571 -0.086089 4 8 0 1.182679 8.320881 4.470063 5 7 0 1.080958 11.278909 4.989433 6 7 0 2.354710 11.068004 5.377858 7 7 0 2.182282 13.005298 4.225553 8 7 0 -0.474218 7.322702 6.509261 9 7 0 3.563707 4.009860 12.041736 10 6 0 2.971015 12.130039 4.897351 11 6 0 1.000199 12.430992 4.301458 12 6 0 0.044509 10.309542 5.235344 13 6 0 0.064373 9.132954 4.230244 14 6 0 -1.252044 8.308857 4.387935 15 6 0 -1.245290 7.078717 3.479930 16 6 0 -1.420270 7.885364 5.816250 17 6 0 -2.168941 7.370144 8.064770 18 6 0 -0.873777 7.027213 7.792562 19 6 0 2.813256 4.523400 11.323243 20 6 0 0.071581 6.388603 8.713499 21 6 0 -0.190065 6.313892 10.085015 22 6 0 0.702641 5.701861 10.943027 23 6 0 1.886681 5.154675 10.439316 24 6 0 2.161829 5.229552 9.071680 25 6 0 1.259697 5.841260 8.221298 26 6 0 0.183347 9.635522 2.803991 27 6 0 1.217142 9.193738 1.985052 28 6 0 1.306307 9.654494 0.684570 29 6 0 0.399216 10.549676 0.149010 30 6 0 -0.633502 11.001679 0.958370 31 6 0 -0.719260 10.538848 2.255782 32 1 0 4.027377 12.281754 5.043422 33 1 0 0.072389 12.799055 3.896005 34 1 0 1.028915 7.882420 5.322403 35 1 0 -2.084034 8.958845 4.116883 36 1 0 -2.726880 7.222581 8.972978 37 1 0 -1.091756 6.751099 10.490255 38 1 0 0.495425 5.650208 12.001942 39 1 0 3.077466 4.806975 8.684275 40 1 0 1.465430 5.894657 7.162653 41 1 0 1.945210 8.498908 2.371652 42 1 0 0.506089 10.885374 -0.871511 43 1 0 -1.367147 11.707939 0.599002 44 1 0 -0.910478 10.826991 5.197664 45 1 0 0.189910 9.912919 6.237515 46 1 0 -0.387475 6.451845 3.714871 47 1 0 -2.154684 6.496874 3.619487 48 1 0 -1.181600 7.377409 2.435135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830421 0.000000 3 F 8.625077 5.410462 0.000000 4 O 4.654934 4.216105 4.777930 0.000000 5 N 5.377032 3.429500 5.616558 3.005000 0.000000 6 N 6.180905 4.704594 5.770545 3.121607 1.348258 7 N 7.487778 4.542711 5.743850 4.796118 2.185600 8 N 2.551661 5.223234 7.404885 2.810693 4.514424 9 N 9.329599 12.577389 13.255925 9.032411 10.427756 10 C 7.348870 5.172699 5.812127 4.229705 2.074902 11 C 6.305999 3.321179 5.597247 4.117614 1.344295 12 C 3.964489 2.910983 5.887422 2.415752 1.440267 13 C 3.992864 2.859345 4.867046 1.402706 2.492977 14 C 2.842854 3.063583 5.790923 2.436138 3.824383 15 C 3.754467 3.991344 5.470185 2.901442 5.033054 16 C 1.733020 4.199525 7.108281 2.962640 4.296034 17 C 1.712970 6.229152 9.482001 5.005914 5.941210 18 C 2.538956 6.267407 8.774796 4.116016 5.454854 19 C 8.173488 11.465480 12.345551 8.002857 9.420982 20 C 3.976212 7.543030 9.509272 4.793223 6.229173 21 C 4.690844 8.613021 10.867989 6.118833 7.227160 22 C 6.061812 9.832925 11.685718 6.999212 8.166509 23 C 6.750369 10.111157 11.288553 6.793560 8.237515 24 C 6.282467 9.221715 9.987576 5.629381 7.377516 25 C 4.970103 7.911495 9.026927 4.497357 6.328106 26 C 5.198455 2.365668 3.614124 2.345792 2.877947 27 C 6.351499 3.615311 2.342718 2.634074 3.659616 28 C 7.500051 4.068743 1.341748 4.015441 4.606664 29 C 7.730788 3.612028 2.345467 4.924717 4.942292 30 C 6.819347 2.344411 3.600942 4.776733 4.389271 31 C 5.517501 1.357301 4.053503 3.666032 3.355790 32 H 8.262609 6.222434 6.218912 4.910149 3.112876 33 H 6.230818 2.673853 5.808187 4.649336 2.126885 34 H 4.166902 4.757735 5.715502 0.970760 3.413168 35 H 2.838983 2.352668 6.087116 3.347110 4.020101 36 H 2.445181 7.118379 10.555347 6.063592 6.842664 37 H 4.413466 8.613345 11.379908 6.624197 7.448543 38 H 6.757569 10.683971 12.732253 8.020848 9.011126 39 H 7.105157 9.671359 9.844530 5.804941 7.715169 40 H 4.909748 7.310886 8.016809 3.635458 5.819010 41 H 6.505916 4.498556 2.585386 2.239749 3.915114 42 H 8.754706 4.498977 2.583768 5.963792 5.902204 43 H 7.250964 2.556122 4.497898 5.740983 5.045114 44 H 3.698527 2.319530 6.395911 3.345340 2.052659 45 H 3.615695 3.891552 6.706788 2.577608 2.053680 46 H 4.228370 4.804385 5.418040 2.555189 5.203974 47 H 3.543028 4.577297 6.407500 3.897239 5.934138 48 H 4.647878 3.727214 4.682782 3.258970 5.183175 6 7 8 9 10 6 N 0.000000 7 N 2.260674 0.000000 8 N 4.828063 6.675643 0.000000 9 N 9.781940 11.996623 7.608420 0.000000 10 C 1.318574 1.356278 6.130120 10.831936 0.000000 11 C 2.202515 1.316400 5.756990 11.721730 2.080811 12 C 2.435693 3.585645 3.288337 9.919564 3.463074 13 C 3.210464 4.413684 2.959900 9.975512 4.228015 14 C 4.647743 5.820440 2.465267 10.012668 5.717968 15 C 5.698818 6.886839 3.135431 10.288288 6.730687 16 C 4.957001 6.459289 1.300718 8.866580 6.176166 17 C 6.430947 8.088738 2.300857 7.744096 7.688191 18 C 5.708057 7.602667 1.376163 6.844792 7.014521 19 C 8.853796 11.077812 6.466684 1.158936 9.958812 20 C 6.183524 8.269061 2.455423 5.378711 7.478889 21 C 7.157848 9.205229 3.726185 4.819557 8.410223 22 C 7.905437 10.032646 4.865224 3.500818 9.111378 23 C 7.797747 10.016511 5.071441 2.586652 8.974679 24 C 6.911515 9.162292 4.230368 3.503448 8.105339 25 C 6.050046 8.254731 2.851702 4.822680 7.316145 26 C 3.659455 4.167969 4.417075 11.331851 4.286707 27 C 4.039562 4.525409 5.179762 11.554906 4.492151 28 C 5.012396 4.953158 6.521852 12.881886 5.162083 29 C 5.606556 5.082086 7.185335 13.936289 5.626583 30 C 5.335324 4.755798 6.661279 13.760201 5.457225 31 C 4.413236 4.287461 5.338138 12.519441 4.809148 32 H 2.093526 2.144015 6.856036 10.845074 1.077151 33 H 3.225123 2.145411 6.092481 12.481675 3.138839 34 H 3.450906 5.364440 1.995325 8.159126 4.689850 35 H 5.073564 5.881075 3.315410 10.917542 6.018232 36 H 7.316742 8.948616 3.339822 7.701321 8.553355 37 H 7.526646 9.438264 4.068956 5.620927 8.758977 38 H 8.757165 10.835823 5.822971 3.479466 9.929349 39 H 7.117251 9.375183 4.865597 3.484877 8.244962 40 H 5.544351 7.726684 2.495690 5.635661 6.802821 41 H 3.975577 4.878596 4.935271 10.783395 4.540544 42 H 6.519614 5.769208 8.254056 14.945692 6.395687 43 H 6.090911 5.237696 7.413419 14.646157 6.121570 44 H 3.279026 3.905789 3.767048 10.645794 4.105376 45 H 2.599922 4.192892 2.687775 8.939665 3.800817 46 H 5.620856 7.057775 2.928229 9.534769 6.702208 47 H 6.657457 7.844500 3.443363 10.479481 7.722582 48 H 5.897931 6.796648 4.135442 11.231434 6.774526 11 12 13 14 15 11 C 0.000000 12 C 2.507197 0.000000 13 C 3.428979 1.547572 0.000000 14 C 4.698093 2.530196 1.561075 0.000000 15 C 5.862080 3.896574 2.549133 1.528974 0.000000 16 C 5.368054 2.891309 2.505206 1.499243 2.477839 17 C 7.058198 4.641667 4.774806 3.903972 4.686024 18 C 6.700778 4.261021 4.243157 3.657484 4.328911 19 C 10.729523 8.843524 8.894660 8.885654 9.193421 20 C 7.539158 5.241380 5.256528 4.914251 5.440648 21 C 8.502069 6.288049 6.503091 6.128981 6.732429 22 C 9.459397 7.364884 7.565795 7.320278 7.835049 23 C 9.560541 7.552985 7.596057 7.511303 7.870466 24 C 8.715799 6.708713 6.563183 6.563088 6.804082 25 C 7.671835 5.509823 5.309667 5.205051 5.503347 26 C 3.274798 2.526866 1.516881 2.515804 3.005852 27 C 3.986554 3.631044 2.524571 3.557209 3.573729 28 C 4.569959 4.767679 3.792916 4.697958 4.578134 29 C 4.598190 5.104338 4.333093 5.071135 5.083993 30 C 3.985994 4.385346 3.832013 4.404067 4.703423 31 C 3.274376 3.084430 2.547375 3.130941 3.707796 32 H 3.120350 4.448560 5.126558 6.639718 7.570806 33 H 1.077356 2.827062 3.681314 4.707228 5.884867 34 H 4.661831 2.620603 1.920153 2.501570 3.035235 35 H 4.647835 2.757903 2.158429 1.090027 2.155013 36 H 7.927280 5.583890 5.825301 4.937383 5.691167 37 H 8.656713 6.447303 6.796882 6.300049 7.019656 38 H 10.272842 8.227975 8.527286 8.251980 8.814500 39 H 9.036026 7.167441 6.901538 7.033234 7.136683 40 H 7.150284 5.022425 4.587871 4.572974 4.723606 41 H 4.480902 3.884815 2.719178 3.784699 3.663947 42 H 5.421502 6.151286 5.412393 6.114838 6.040944 43 H 4.453685 5.044199 4.676079 5.091465 5.453832 44 H 2.650792 1.086818 2.180825 2.667082 4.136697 45 H 3.278045 1.087566 2.157137 2.841337 4.206753 46 H 6.166030 4.168965 2.767331 2.156151 1.088123 47 H 6.755156 4.688697 3.499451 2.165307 1.088584 48 H 5.812238 4.235789 2.802999 2.164713 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.425243 0.000000 18 C 2.222811 1.367167 0.000000 19 C 7.717027 6.598778 5.685860 0.000000 20 C 3.586079 2.530653 1.466168 4.219778 0.000000 21 C 4.712248 3.018775 2.496323 3.709314 1.398248 22 C 5.963077 4.394714 3.763919 2.447045 2.416744 23 C 6.305975 5.195656 4.258149 1.427717 2.792063 24 C 5.521104 4.934731 3.752684 2.447967 2.416781 25 C 4.140633 3.757331 2.478308 3.711113 1.397664 26 C 3.835146 6.192010 5.727707 10.277542 6.743683 27 C 4.831755 7.194026 6.541632 10.562265 7.379233 28 C 6.074388 8.471302 7.885362 11.907157 8.755244 29 C 6.521250 8.908654 8.511883 12.923122 9.527452 30 C 5.824897 8.126903 7.909507 12.699561 9.050947 31 C 4.495478 6.773965 6.558307 11.440417 7.716998 32 H 7.042894 8.464443 7.693457 10.054964 7.990432 33 H 5.482675 7.202446 7.027983 11.452628 8.018862 34 H 2.498479 4.243734 3.233156 7.104714 3.827206 35 H 2.116788 4.256406 4.325106 9.776924 5.690491 36 H 3.480149 1.076063 2.205796 6.595637 2.931592 37 H 4.820872 2.725165 2.720533 4.572267 2.154442 38 H 6.850445 5.055526 4.635702 2.665083 3.396871 39 H 6.158870 5.871832 4.619192 2.667278 3.396727 40 H 3.755394 4.024864 2.674203 4.583392 2.142877 41 H 4.854703 7.114206 6.284810 9.833064 6.941389 42 H 7.578725 9.968438 9.584133 13.946676 10.596328 43 H 6.467965 8.671622 8.596506 13.568445 9.808686 44 H 3.048886 4.664098 4.601429 9.545898 5.746722 45 H 2.623189 3.920298 3.446288 7.860884 4.308747 46 H 2.745438 4.789416 4.146698 8.476491 5.020060 47 H 2.700562 4.530270 4.397333 9.376720 5.560299 48 H 3.427378 5.715565 5.377678 10.153950 6.478121 21 22 23 24 25 21 C 0.000000 22 C 1.381192 0.000000 23 C 2.404618 1.398245 0.000000 24 C 2.781015 2.419555 1.397047 0.000000 25 C 2.408034 2.781646 2.405018 1.382454 0.000000 26 C 8.011615 9.054682 9.015405 7.912704 6.700908 27 C 8.711092 9.628252 9.393449 8.174809 7.080373 28 C 10.087969 11.010162 10.758265 9.521326 8.446609 29 C 10.817269 11.836562 11.713624 10.536820 9.384639 30 C 10.269744 11.382739 11.420469 10.342008 9.108472 31 C 8.912193 10.044226 10.136591 9.107457 7.846718 32 H 8.878054 9.442151 9.192034 8.333108 7.696682 33 H 8.968281 10.021373 10.224633 9.404826 8.278211 34 H 5.160296 6.037608 5.861668 4.730568 3.552912 35 H 6.797168 8.060381 8.379227 7.515650 6.143785 36 H 2.915094 4.237369 5.264155 5.280282 4.285541 37 H 1.080933 2.127384 3.379682 3.861771 3.391946 38 H 2.141257 1.080234 2.150104 3.397100 3.861849 39 H 3.861299 3.397437 2.149193 1.080299 2.142051 40 H 3.384763 3.861379 3.385490 2.138158 1.079772 41 H 8.296364 9.101424 8.733528 7.458283 6.461531 42 H 11.892373 12.903130 12.754676 11.558411 10.425459 43 H 10.975687 12.139022 12.262318 11.234297 9.970839 44 H 6.691282 7.866277 8.214267 7.468493 6.221699 45 H 5.282105 6.335436 6.570772 5.818495 4.653842 46 H 6.374694 7.348270 7.216134 6.057091 4.836721 47 H 6.759900 7.901303 8.040161 7.068578 5.767538 48 H 7.786839 8.873672 8.855609 7.735343 6.465243 26 27 28 29 30 26 C 0.000000 27 C 1.390887 0.000000 28 C 2.398613 1.382571 0.000000 29 C 2.816239 2.424587 1.382385 0.000000 30 C 2.437200 2.783453 2.377548 1.387760 0.000000 31 C 1.389687 2.373240 2.711773 2.385287 1.380162 32 H 5.176307 5.175606 5.771162 6.333949 6.328510 33 H 3.348543 4.237984 4.660915 4.382521 3.515471 34 H 3.182885 3.590668 4.972594 5.854466 5.615888 35 H 2.706029 3.936704 4.874332 4.943813 4.031553 36 H 7.235199 8.262679 9.533022 9.935011 9.104820 37 H 8.308095 9.145270 10.503898 11.117263 10.446735 38 H 10.029079 10.649674 12.032238 12.825991 12.323685 39 H 8.140549 8.220954 9.520018 10.630258 10.575219 40 H 5.885214 6.144358 7.491813 8.485117 8.305440 41 H 2.140787 1.078115 2.142387 3.396452 3.861475 42 H 3.895589 3.395171 2.139346 1.079620 2.158856 43 H 3.400135 3.862757 3.372138 2.159654 1.079899 44 H 2.888897 4.185112 5.163033 5.223133 4.251923 45 H 3.444718 4.433494 5.669950 6.125289 5.452778 46 H 3.360259 3.617325 4.723197 5.488758 5.325394 47 H 3.997817 4.616672 5.528360 5.915389 5.448744 48 H 2.664247 3.042299 3.799905 4.217656 3.951782 31 32 33 34 35 31 C 0.000000 32 H 5.774013 0.000000 33 H 2.902684 4.150433 0.000000 34 H 4.417793 5.331299 5.207961 0.000000 35 H 2.796911 7.017801 4.409779 3.507480 0.000000 36 H 7.755571 9.308954 8.044167 5.279022 5.197068 37 H 9.071513 9.298476 9.023145 5.699458 6.817524 38 H 10.970957 10.240756 10.816246 7.062833 8.931676 39 H 9.412493 8.368421 9.789350 4.995709 8.046128 40 H 7.100618 7.200675 7.764166 2.743769 5.591481 41 H 3.357705 5.077765 4.931772 3.150649 4.414995 42 H 3.376615 7.023943 5.155529 6.903308 5.941745 43 H 2.128720 7.013061 3.759391 6.533470 4.521828 44 H 2.962138 5.150004 2.559176 3.528074 2.456682 45 H 4.131897 4.665125 3.718368 2.379976 3.252408 46 H 4.352311 7.432617 6.366424 2.576211 3.053682 47 H 4.500854 8.585471 6.689828 3.867164 2.512707 48 H 3.200097 7.615064 5.753335 3.671202 2.478629 36 37 38 39 40 36 H 0.000000 37 H 2.279925 0.000000 38 H 4.693637 2.452815 0.000000 39 H 6.293563 4.942024 4.287761 0.000000 40 H 4.755641 4.283180 4.941597 2.469220 0.000000 41 H 8.187486 8.842494 10.146893 7.400107 5.474121 42 H 10.990091 12.195699 13.897225 11.613439 9.506598 43 H 9.596393 11.067203 13.045777 11.521698 9.214079 44 H 5.526669 6.682610 8.664516 8.018775 5.816704 45 H 4.819578 5.452116 7.175838 6.355729 4.316163 46 H 5.806421 6.818460 8.372435 6.277451 3.953596 47 H 5.432672 6.957148 8.832070 7.475509 5.101168 48 H 6.719765 8.079932 9.865061 7.987398 5.617361 41 42 43 44 45 41 H 0.000000 42 H 4.276026 0.000000 43 H 4.940838 2.519531 0.000000 44 H 4.643412 6.232573 4.704499 0.000000 45 H 4.474975 7.182193 6.118770 1.768522 0.000000 46 H 3.381734 6.441238 6.188288 4.649097 4.321590 47 H 4.730154 6.819657 6.074433 4.773741 4.901077 48 H 3.322458 5.107644 4.707366 4.427718 4.771576 46 47 48 46 H 0.000000 47 H 1.770353 0.000000 48 H 1.767775 1.767746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393212 0.0703458 0.0656606 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8555182043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8156904038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.001181 -0.000191 0.000366 Rot= 1.000000 0.000010 -0.000020 0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3471 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965565 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004360 -0.000004367 -0.000005117 2 9 -0.000006096 0.000009411 0.000001687 3 9 -0.000009205 0.000004039 0.000005163 4 8 0.000011193 0.000008691 -0.000001008 5 7 -0.000021505 -0.000022500 0.000009368 6 7 0.000001762 0.000015002 0.000001561 7 7 0.000002868 -0.000017786 0.000021285 8 7 -0.000009741 0.000001482 0.000002643 9 7 -0.000006744 0.000015112 -0.000006118 10 6 0.000022870 0.000017386 -0.000016749 11 6 -0.000004854 -0.000010392 -0.000003594 12 6 0.000006411 0.000009736 -0.000001082 13 6 -0.000022991 -0.000010557 0.000004334 14 6 0.000037553 0.000021832 0.000006613 15 6 -0.000019083 -0.000005890 -0.000001462 16 6 -0.000018923 -0.000003458 0.000003726 17 6 0.000002046 -0.000000406 0.000002704 18 6 0.000001969 -0.000003370 0.000002235 19 6 0.000001269 -0.000034940 0.000003301 20 6 0.000001381 0.000000660 -0.000005184 21 6 0.000004687 -0.000008761 0.000000306 22 6 -0.000008431 0.000006585 -0.000015090 23 6 0.000007345 0.000005375 0.000006041 24 6 -0.000014381 0.000006155 -0.000000153 25 6 -0.000001691 -0.000000793 0.000001662 26 6 0.000008251 -0.000005588 -0.000009999 27 6 -0.000000438 -0.000008147 0.000010712 28 6 0.000002427 0.000005277 -0.000015072 29 6 0.000011950 -0.000004979 -0.000001304 30 6 -0.000001113 -0.000001898 0.000012355 31 6 0.000001164 0.000009558 -0.000013844 32 1 0.000004521 -0.000001960 0.000002635 33 1 0.000003822 0.000006168 -0.000002584 34 1 -0.000004268 -0.000000765 -0.000003623 35 1 0.000000497 0.000006593 -0.000001504 36 1 -0.000001567 0.000002132 -0.000000432 37 1 -0.000002875 0.000000358 0.000000860 38 1 0.000000459 -0.000002689 0.000002264 39 1 0.000001370 -0.000002708 0.000000120 40 1 0.000000149 -0.000002533 -0.000000571 41 1 -0.000001100 0.000004202 0.000004728 42 1 0.000002582 0.000000969 0.000001967 43 1 -0.000000017 0.000003081 0.000001322 44 1 -0.000001044 0.000001380 -0.000002218 45 1 0.000005902 -0.000006755 -0.000001848 46 1 0.000004719 0.000003247 0.000000232 47 1 0.000001798 -0.000001556 0.000000309 48 1 0.000000742 -0.000001636 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037553 RMS 0.000008950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023178 RMS 0.000005451 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= -3.47D-08 DEPred=-4.34D-08 R= 8.00D-01 Trust test= 8.00D-01 RLast= 4.01D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00103 0.00307 0.00400 0.00582 0.00809 Eigenvalues --- 0.01108 0.01214 0.01382 0.01691 0.01760 Eigenvalues --- 0.01846 0.01893 0.01951 0.02108 0.02119 Eigenvalues --- 0.02181 0.02191 0.02217 0.02225 0.02228 Eigenvalues --- 0.02253 0.02256 0.02260 0.02273 0.02281 Eigenvalues --- 0.02284 0.02301 0.02310 0.02320 0.02324 Eigenvalues --- 0.02360 0.02389 0.02513 0.02556 0.02604 Eigenvalues --- 0.03841 0.04584 0.04695 0.04996 0.05348 Eigenvalues --- 0.05516 0.05677 0.05713 0.06001 0.06561 Eigenvalues --- 0.07320 0.08139 0.08266 0.09733 0.12803 Eigenvalues --- 0.15709 0.15866 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16017 0.16152 0.16259 0.16445 0.17620 Eigenvalues --- 0.19164 0.19878 0.21772 0.22058 0.22422 Eigenvalues --- 0.22758 0.23026 0.23452 0.23555 0.23993 Eigenvalues --- 0.24318 0.24652 0.24939 0.24970 0.24993 Eigenvalues --- 0.25178 0.25407 0.25866 0.26365 0.26591 Eigenvalues --- 0.29565 0.29885 0.30693 0.31036 0.31369 Eigenvalues --- 0.33597 0.33727 0.34971 0.34981 0.35035 Eigenvalues --- 0.35114 0.35174 0.35608 0.35867 0.35950 Eigenvalues --- 0.35982 0.36004 0.36008 0.36047 0.36093 Eigenvalues --- 0.36327 0.36458 0.36476 0.36671 0.38186 Eigenvalues --- 0.39343 0.40602 0.41623 0.42191 0.42914 Eigenvalues --- 0.43587 0.44330 0.45894 0.46115 0.47264 Eigenvalues --- 0.47348 0.47608 0.47666 0.47948 0.48699 Eigenvalues --- 0.48905 0.49581 0.50133 0.50327 0.52984 Eigenvalues --- 0.53570 0.54395 0.54849 0.56859 0.60365 Eigenvalues --- 0.64491 0.69865 1.29473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.86002181D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25993 -0.12869 -0.13124 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065321 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27493 -0.00001 0.00002 -0.00001 0.00000 3.27493 R2 3.23704 0.00000 -0.00001 0.00001 0.00000 3.23704 R3 2.56493 0.00001 -0.00001 0.00001 -0.00000 2.56493 R4 2.53554 -0.00001 0.00001 -0.00001 0.00001 2.53554 R5 2.65073 0.00000 0.00002 0.00002 0.00003 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54784 0.00002 0.00001 0.00001 0.00002 2.54786 R8 2.54035 -0.00000 -0.00001 -0.00000 -0.00001 2.54034 R9 2.72171 -0.00001 0.00001 -0.00001 0.00001 2.72172 R10 2.49174 0.00001 -0.00001 0.00001 0.00001 2.49175 R11 2.56299 -0.00002 0.00001 -0.00002 -0.00001 2.56298 R12 2.48763 0.00001 0.00000 0.00000 0.00001 2.48764 R13 2.45800 -0.00000 -0.00001 -0.00000 -0.00002 2.45798 R14 2.60057 -0.00000 0.00001 -0.00001 0.00000 2.60057 R15 2.19007 -0.00001 -0.00000 -0.00000 -0.00001 2.19007 R16 2.03552 0.00000 -0.00000 0.00000 0.00000 2.03552 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92449 -0.00001 -0.00002 -0.00001 -0.00002 2.92446 R19 2.05379 0.00000 0.00001 0.00000 0.00001 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.95001 -0.00001 0.00000 -0.00004 -0.00004 2.94996 R22 2.86649 0.00001 -0.00002 0.00001 -0.00000 2.86649 R23 2.88934 0.00001 -0.00001 0.00003 0.00002 2.88936 R24 2.83316 0.00001 -0.00000 0.00001 0.00001 2.83317 R25 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R26 2.05625 0.00000 -0.00000 0.00001 0.00000 2.05626 R27 2.05713 -0.00000 0.00001 -0.00000 0.00000 2.05713 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58358 R30 2.03347 0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77066 -0.00000 0.00000 0.00000 0.00001 2.77066 R32 2.69799 0.00000 0.00001 0.00000 0.00001 2.69800 R33 2.64230 -0.00000 -0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 -0.00000 -0.00000 2.64120 R35 2.61007 -0.00001 0.00000 -0.00001 -0.00001 2.61007 R36 2.04267 0.00000 -0.00000 0.00000 0.00000 2.04267 R37 2.64230 -0.00000 -0.00001 -0.00000 -0.00001 2.64229 R38 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R39 2.64004 -0.00000 -0.00001 -0.00000 -0.00001 2.64003 R40 2.61246 -0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04147 0.00000 -0.00000 0.00000 0.00000 2.04147 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62839 -0.00001 0.00000 -0.00001 -0.00000 2.62839 R44 2.62613 0.00001 -0.00001 0.00001 0.00001 2.62614 R45 2.61268 0.00001 -0.00001 0.00001 0.00000 2.61268 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61233 -0.00001 0.00000 -0.00001 -0.00001 2.61232 R48 2.62249 0.00001 -0.00000 0.00001 0.00001 2.62249 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60813 -0.00001 0.00001 -0.00001 -0.00001 2.60812 R51 2.04071 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56139 0.00000 -0.00001 -0.00000 -0.00001 1.56139 A2 1.86013 -0.00001 -0.00000 -0.00001 -0.00002 1.86012 A3 1.91586 -0.00001 0.00001 -0.00003 -0.00002 1.91584 A4 2.12396 0.00002 -0.00004 0.00004 -0.00001 2.12395 A5 2.24076 -0.00001 0.00003 -0.00001 0.00002 2.24079 A6 1.78298 0.00001 -0.00001 0.00003 0.00001 1.78299 A7 1.78452 0.00002 -0.00001 0.00002 0.00001 1.78453 A8 1.95902 0.00001 0.00001 0.00002 0.00003 1.95905 A9 2.01360 -0.00002 0.00001 -0.00003 -0.00001 2.01358 A10 2.12047 0.00001 0.00000 0.00001 0.00001 2.12048 A11 2.14909 0.00001 -0.00002 0.00002 0.00000 2.14909 A12 1.92779 -0.00000 0.00000 0.00001 0.00001 1.92779 A13 2.13782 0.00001 -0.00000 0.00003 0.00003 2.13785 A14 2.21752 -0.00001 -0.00000 -0.00004 -0.00004 2.21749 A15 1.97314 0.00000 -0.00000 0.00001 0.00001 1.97315 A16 1.88175 -0.00000 0.00002 -0.00000 0.00002 1.88177 A17 1.88239 0.00000 -0.00006 0.00001 -0.00005 1.88234 A18 1.92916 -0.00000 0.00003 -0.00000 0.00002 1.92918 A19 1.89599 -0.00000 -0.00000 -0.00003 -0.00003 1.89596 A20 1.89975 0.00000 0.00001 0.00003 0.00003 1.89979 A21 1.91702 -0.00000 -0.00001 -0.00003 -0.00004 1.91698 A22 1.92774 0.00001 -0.00002 0.00004 0.00002 1.92776 A23 1.86506 -0.00001 0.00000 -0.00002 -0.00002 1.86504 A24 1.90173 -0.00000 -0.00000 0.00000 0.00000 1.90173 A25 1.93883 0.00001 0.00002 0.00002 0.00005 1.93887 A26 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A27 1.94015 0.00000 0.00000 0.00003 0.00003 1.94018 A28 1.91769 0.00002 -0.00001 0.00007 0.00006 1.91775 A29 1.87941 -0.00001 0.00000 -0.00003 -0.00003 1.87939 A30 1.91665 -0.00002 0.00001 -0.00007 -0.00006 1.91659 A31 1.91289 0.00000 0.00000 -0.00000 0.00000 1.91289 A32 1.89620 -0.00000 -0.00001 -0.00000 -0.00001 1.89619 A33 1.91640 -0.00001 0.00001 -0.00004 -0.00002 1.91638 A34 1.92859 0.00000 -0.00000 0.00002 0.00002 1.92860 A35 1.92783 0.00001 -0.00001 0.00002 0.00002 1.92785 A36 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89568 -0.00000 0.00000 -0.00002 -0.00001 1.89567 A38 1.89505 -0.00000 -0.00001 0.00001 0.00000 1.89505 A39 1.98532 -0.00000 -0.00000 -0.00000 -0.00000 1.98531 A40 2.14688 0.00001 -0.00004 0.00002 -0.00002 2.14687 A41 2.15096 -0.00001 0.00004 -0.00002 0.00002 2.15098 A42 1.92918 -0.00000 0.00001 0.00001 0.00002 1.92920 A43 2.10806 -0.00000 -0.00002 -0.00001 -0.00003 2.10803 A44 2.24572 0.00000 0.00001 0.00000 0.00001 2.24574 A45 1.98981 -0.00000 -0.00001 -0.00002 -0.00003 1.98978 A46 2.08525 -0.00000 -0.00001 0.00000 -0.00000 2.08525 A47 2.20808 0.00001 0.00002 0.00001 0.00003 2.20811 A48 2.11617 -0.00000 0.00002 -0.00001 0.00001 2.11618 A49 2.09149 0.00000 0.00000 0.00001 0.00001 2.09151 A50 2.07553 -0.00000 -0.00002 -0.00001 -0.00002 2.07550 A51 2.10839 0.00000 0.00001 0.00001 0.00001 2.10840 A52 2.09695 -0.00000 0.00002 -0.00000 0.00002 2.09697 A53 2.07772 -0.00000 -0.00002 -0.00000 -0.00003 2.07769 A54 2.09086 0.00000 0.00000 0.00001 0.00001 2.09087 A55 2.10152 0.00000 -0.00000 0.00001 0.00000 2.10152 A56 2.09078 -0.00000 -0.00000 -0.00001 -0.00001 2.09076 A57 2.09389 0.00001 0.00000 0.00001 0.00001 2.09391 A58 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A59 2.09262 -0.00001 -0.00001 -0.00002 -0.00002 2.09260 A60 2.09136 0.00001 0.00000 0.00001 0.00001 2.09137 A61 2.09096 -0.00000 0.00000 -0.00001 -0.00001 2.09095 A62 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A63 2.10759 -0.00000 0.00001 -0.00000 0.00001 2.10760 A64 2.08045 0.00000 -0.00000 0.00001 0.00001 2.08046 A65 2.09513 -0.00000 -0.00001 -0.00001 -0.00002 2.09511 A66 2.10212 -0.00002 0.00001 -0.00003 -0.00002 2.10210 A67 2.13570 0.00002 -0.00001 0.00002 0.00001 2.13571 A68 2.04536 0.00000 0.00000 0.00001 0.00001 2.04537 A69 2.08968 -0.00000 -0.00000 -0.00001 -0.00001 2.08967 A70 2.08922 -0.00000 0.00002 -0.00001 0.00000 2.08922 A71 2.10427 0.00000 -0.00001 0.00002 0.00001 2.10428 A72 2.07012 0.00000 -0.00001 0.00000 -0.00000 2.07012 A73 2.07432 -0.00000 -0.00000 -0.00000 -0.00001 2.07431 A74 2.13874 0.00000 0.00001 0.00000 0.00001 2.13876 A75 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 A76 2.09741 -0.00000 0.00001 -0.00000 0.00001 2.09741 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12291 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08281 -0.00000 -0.00000 -0.00001 -0.00001 2.08280 A81 2.07511 0.00001 -0.00001 0.00001 0.00000 2.07512 A82 2.05654 -0.00001 0.00001 -0.00000 0.00001 2.05654 A83 2.15131 -0.00000 -0.00000 -0.00001 -0.00001 2.15131 A84 3.14026 -0.00001 -0.00001 -0.00003 -0.00004 3.14021 A85 3.14333 -0.00002 0.00010 -0.00078 -0.00068 3.14265 D1 -0.00006 0.00000 -0.00003 -0.00001 -0.00003 -0.00009 D2 3.13495 -0.00000 -0.00003 -0.00015 -0.00017 3.13478 D3 0.00573 -0.00000 0.00001 0.00002 0.00003 0.00577 D4 -3.11515 -0.00000 -0.00007 -0.00001 -0.00008 -3.11523 D5 1.20117 0.00000 -0.00010 0.00010 -0.00000 1.20117 D6 -0.89691 0.00000 -0.00009 0.00009 0.00001 -0.89690 D7 -2.97722 0.00000 -0.00008 0.00010 0.00002 -2.97720 D8 0.00639 -0.00000 0.00001 -0.00003 -0.00003 0.00636 D9 3.07665 -0.00000 -0.00003 -0.00003 -0.00006 3.07659 D10 -0.00841 -0.00000 0.00000 -0.00001 -0.00001 -0.00842 D11 -3.13935 0.00000 0.00003 0.00003 0.00006 -3.13929 D12 -3.07257 -0.00000 0.00004 -0.00001 0.00003 -3.07254 D13 0.07968 -0.00000 0.00007 0.00002 0.00010 0.07978 D14 -1.37844 -0.00000 -0.00024 -0.00014 -0.00038 -1.37881 D15 2.76690 0.00000 -0.00029 -0.00014 -0.00043 2.76647 D16 0.71810 -0.00000 -0.00028 -0.00017 -0.00045 0.71765 D17 1.67749 -0.00000 -0.00028 -0.00014 -0.00042 1.67707 D18 -0.46036 -0.00000 -0.00033 -0.00014 -0.00047 -0.46082 D19 -2.50916 -0.00000 -0.00032 -0.00017 -0.00049 -2.50965 D20 -0.00256 0.00000 -0.00002 0.00007 0.00005 -0.00251 D21 3.13091 -0.00000 -0.00000 -0.00000 -0.00000 3.13091 D22 -0.00225 -0.00000 0.00002 -0.00007 -0.00005 -0.00230 D23 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D24 0.00627 0.00000 -0.00001 0.00005 0.00003 0.00630 D25 3.13660 0.00000 -0.00004 0.00001 -0.00003 3.13656 D26 -0.00566 -0.00000 0.00003 -0.00001 0.00003 -0.00564 D27 -3.14065 0.00000 0.00003 0.00013 0.00016 -3.14049 D28 0.01033 -0.00000 -0.00002 0.00002 -0.00000 0.01033 D29 -3.14095 0.00000 -0.00000 0.00001 0.00000 -3.14094 D30 1.23189 -0.00000 -0.00020 0.00005 -0.00015 1.23174 D31 -2.93750 0.00000 -0.00023 0.00008 -0.00014 -2.93765 D32 -0.82771 0.00000 -0.00021 0.00008 -0.00012 -0.82783 D33 -2.94012 -0.00000 -0.00015 0.00005 -0.00010 -2.94022 D34 -0.82633 0.00000 -0.00018 0.00008 -0.00010 -0.82642 D35 1.28347 0.00000 -0.00016 0.00008 -0.00008 1.28340 D36 -0.85685 -0.00000 -0.00013 0.00006 -0.00007 -0.85692 D37 1.25694 0.00000 -0.00015 0.00009 -0.00006 1.25688 D38 -2.91644 0.00000 -0.00014 0.00009 -0.00004 -2.91649 D39 -0.97005 0.00000 -0.00002 -0.00003 -0.00006 -0.97010 D40 1.15521 -0.00000 -0.00002 -0.00005 -0.00007 1.15514 D41 -3.06556 0.00000 -0.00003 -0.00003 -0.00006 -3.06562 D42 -3.07728 0.00001 0.00000 -0.00002 -0.00002 -3.07730 D43 -0.95202 -0.00000 0.00001 -0.00004 -0.00003 -0.95205 D44 1.11039 0.00000 -0.00001 -0.00002 -0.00003 1.11037 D45 1.08066 0.00000 -0.00003 -0.00004 -0.00007 1.08058 D46 -3.07727 -0.00001 -0.00002 -0.00006 -0.00009 -3.07735 D47 -1.01486 -0.00000 -0.00004 -0.00004 -0.00008 -1.01493 D48 0.07537 0.00000 -0.00005 0.00008 0.00003 0.07540 D49 -3.07089 0.00001 -0.00006 0.00007 0.00001 -3.07088 D50 2.16619 -0.00000 -0.00005 0.00004 -0.00001 2.16618 D51 -0.98007 0.00000 -0.00006 0.00004 -0.00003 -0.98010 D52 -2.01414 0.00000 -0.00003 0.00005 0.00002 -2.01412 D53 1.12279 0.00000 -0.00005 0.00005 0.00000 1.12279 D54 1.01740 0.00000 0.00012 -0.00022 -0.00010 1.01731 D55 3.11306 0.00000 0.00013 -0.00023 -0.00011 3.11296 D56 -1.07284 0.00001 0.00011 -0.00019 -0.00008 -1.07292 D57 -1.10846 -0.00001 0.00013 -0.00028 -0.00016 -1.10861 D58 0.98720 -0.00001 0.00013 -0.00030 -0.00016 0.98703 D59 3.08448 -0.00001 0.00012 -0.00026 -0.00014 3.08434 D60 3.09295 -0.00000 0.00013 -0.00024 -0.00011 3.09284 D61 -1.09458 -0.00000 0.00013 -0.00025 -0.00012 -1.09469 D62 1.00270 0.00000 0.00012 -0.00021 -0.00009 1.00261 D63 2.29612 0.00000 0.00005 0.00032 0.00037 2.29648 D64 -0.85268 0.00000 0.00005 0.00017 0.00022 -0.85247 D65 -1.84785 0.00001 0.00005 0.00035 0.00041 -1.84744 D66 1.28654 0.00000 0.00005 0.00020 0.00025 1.28679 D67 0.24412 0.00000 0.00006 0.00031 0.00037 0.24449 D68 -2.90468 -0.00000 0.00006 0.00016 0.00022 -2.90446 D69 -0.01019 0.00000 0.00000 -0.00003 -0.00003 -0.01021 D70 -3.14128 0.00000 -0.00002 -0.00001 -0.00003 -3.14131 D71 3.10861 0.00000 0.00009 0.00001 0.00010 3.10871 D72 -0.02248 0.00000 0.00007 0.00002 0.00009 -0.02239 D73 2.91500 0.00000 0.00067 0.00005 0.00072 2.91572 D74 -0.22644 0.00000 0.00067 0.00004 0.00071 -0.22573 D75 -0.23760 0.00000 0.00069 0.00003 0.00072 -0.23688 D76 2.90414 0.00000 0.00069 0.00003 0.00071 2.90485 D77 3.13362 0.00000 0.00003 -0.00000 0.00003 3.13365 D78 -0.02493 -0.00000 0.00008 -0.00001 0.00006 -0.02487 D79 -0.00812 0.00000 0.00004 0.00000 0.00004 -0.00808 D80 3.11652 -0.00000 0.00008 -0.00000 0.00007 3.11659 D81 -3.13665 -0.00000 -0.00003 0.00001 -0.00002 -3.13666 D82 -0.00228 -0.00000 -0.00002 0.00000 -0.00002 -0.00230 D83 0.00509 -0.00000 -0.00003 -0.00000 -0.00003 0.00506 D84 3.13946 -0.00000 -0.00002 -0.00001 -0.00003 3.13943 D85 0.00544 -0.00000 -0.00002 -0.00001 -0.00003 0.00541 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11939 -0.00000 -0.00006 -0.00001 -0.00007 -3.11945 D88 0.01373 0.00000 -0.00004 0.00001 -0.00003 0.01369 D89 3.13954 0.00000 -0.00000 0.00004 0.00004 3.13958 D90 0.00035 0.00000 -0.00001 0.00002 0.00001 0.00037 D91 0.00637 0.00000 -0.00002 0.00003 0.00001 0.00638 D92 -3.13281 0.00000 -0.00003 0.00001 -0.00002 -3.13283 D93 3.14067 -0.00000 0.00001 -0.00004 -0.00003 3.14064 D94 0.00156 -0.00000 0.00001 -0.00003 -0.00003 0.00153 D95 -0.00334 -0.00000 0.00002 -0.00002 -0.00000 -0.00334 D96 3.14074 -0.00000 0.00001 -0.00001 0.00000 3.14074 D97 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D98 -3.13374 0.00000 -0.00000 0.00002 0.00001 -3.13373 D99 3.13966 0.00000 0.00001 0.00000 0.00001 3.13967 D100 0.00535 0.00000 0.00000 0.00001 0.00001 0.00536 D101 3.13396 -0.00000 -0.00001 -0.00001 -0.00002 3.13393 D102 -0.01338 -0.00000 -0.00000 -0.00004 -0.00005 -0.01343 D103 -0.00321 -0.00000 0.00000 -0.00001 -0.00001 -0.00321 D104 3.13264 -0.00000 0.00001 -0.00004 -0.00003 3.13261 D105 0.03041 0.00000 0.00004 -0.00002 0.00002 0.03043 D106 -3.13425 -0.00000 0.00002 0.00001 0.00003 -3.13421 D107 -3.11570 0.00000 0.00003 -0.00003 -0.00000 -3.11571 D108 0.00283 0.00000 0.00001 0.00000 0.00001 0.00284 D109 -3.14048 0.00000 -0.00001 0.00002 0.00001 -3.14047 D110 -0.00076 0.00000 -0.00001 0.00001 -0.00000 -0.00077 D111 0.00691 0.00000 -0.00002 0.00005 0.00003 0.00694 D112 -3.13656 0.00000 -0.00002 0.00004 0.00002 -3.13654 D113 -3.13827 -0.00000 0.00001 -0.00001 -0.00000 -3.13827 D114 -0.00328 -0.00000 0.00001 -0.00001 -0.00001 -0.00328 D115 0.00520 -0.00000 0.00001 -0.00000 0.00001 0.00521 D116 3.14019 -0.00000 0.00001 -0.00001 0.00000 3.14020 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D118 3.13187 -0.00000 -0.00000 0.00000 0.00000 3.13187 D119 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D120 -0.00303 -0.00000 -0.00000 0.00001 0.00000 -0.00302 D121 3.12034 -0.00000 -0.00003 0.00003 0.00001 3.12035 D122 0.00158 0.00000 -0.00001 0.00000 -0.00001 0.00158 D123 -0.01712 -0.00000 -0.00002 0.00002 0.00000 -0.01711 D124 -3.13588 0.00000 -0.00001 -0.00000 -0.00001 -3.13589 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003761 0.000006 NO RMS Displacement 0.000653 0.000004 NO Predicted change in Energy=-2.383272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900361 8.091655 6.694100 2 9 0 -1.723931 11.016258 3.033694 3 9 0 2.311476 9.212190 -0.086228 4 8 0 1.182591 8.320920 4.470017 5 7 0 1.081252 11.278835 4.989454 6 7 0 2.354878 11.067884 5.378303 7 7 0 2.183042 13.004850 4.225384 8 7 0 -0.474278 7.322945 6.509367 9 7 0 3.564161 4.010657 12.041819 10 6 0 2.971476 12.129677 4.897629 11 6 0 1.000857 12.430720 4.301116 12 6 0 0.044624 10.309646 5.235332 13 6 0 0.064304 9.133061 4.230244 14 6 0 -1.252152 8.309086 4.388040 15 6 0 -1.245626 7.078941 3.480028 16 6 0 -1.420356 7.885527 5.816344 17 6 0 -2.169145 7.369831 8.064705 18 6 0 -0.873886 7.027179 7.792591 19 6 0 2.813403 4.523593 11.323219 20 6 0 0.071526 6.388615 8.713509 21 6 0 -0.190602 6.312879 10.084878 22 6 0 0.702175 5.700933 10.942873 23 6 0 1.886772 5.154823 10.439312 24 6 0 2.162390 5.230710 9.071832 25 6 0 1.260190 5.842334 8.221460 26 6 0 0.183229 9.635546 2.803960 27 6 0 1.216932 9.193608 1.984992 28 6 0 1.306044 9.654263 0.684470 29 6 0 0.399000 10.549474 0.148895 30 6 0 -0.633626 11.001631 0.958294 31 6 0 -0.719339 10.538914 2.255747 32 1 0 4.027819 12.281296 5.043950 33 1 0 0.073221 12.798844 3.895319 34 1 0 1.028842 7.882499 5.322381 35 1 0 -2.084097 8.959175 4.117072 36 1 0 -2.727142 7.222114 8.972850 37 1 0 -1.092759 6.749190 10.490047 38 1 0 0.494570 5.648491 12.001674 39 1 0 3.078456 4.808965 8.684530 40 1 0 1.466318 5.896480 7.162932 41 1 0 1.944976 8.498762 2.371602 42 1 0 0.505832 10.885081 -0.871659 43 1 0 -1.367241 11.707924 0.598924 44 1 0 -0.910282 10.827255 5.197678 45 1 0 0.190012 9.912977 6.237486 46 1 0 -0.387791 6.452040 3.714826 47 1 0 -2.155014 6.497124 3.619745 48 1 0 -1.182097 7.377611 2.435218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830720 0.000000 3 F 8.625062 5.410461 0.000000 4 O 4.655062 4.216129 4.777878 0.000000 5 N 5.377470 3.429723 5.616673 3.004887 0.000000 6 N 6.181165 4.704949 5.771186 3.121706 1.348268 7 N 7.488326 4.543023 5.743759 4.795826 2.185604 8 N 2.551651 5.223265 7.404833 2.810715 4.514298 9 N 9.329668 12.577309 13.255742 9.032299 10.427230 10 C 7.349245 5.173085 5.812587 4.229609 2.074924 11 C 6.306613 3.321376 5.596914 4.117282 1.344288 12 C 3.964899 2.911065 5.887447 2.415721 1.440271 13 C 3.993038 2.859361 4.867030 1.402723 2.492976 14 C 2.842847 3.063594 5.790865 2.436151 3.824380 15 C 3.754198 3.991297 5.470092 2.901521 5.033075 16 C 1.733020 4.199616 7.108232 2.962684 4.296084 17 C 1.712970 6.229424 9.481981 5.006045 5.941597 18 C 2.538975 6.267569 8.774770 4.116110 5.454972 19 C 8.173550 11.465528 12.345459 8.002851 9.420735 20 C 3.976239 7.543146 9.509224 4.793276 6.229157 21 C 4.690865 8.613481 10.868201 6.119194 7.227840 22 C 6.061839 9.833299 11.685882 6.999499 8.167000 23 C 6.750425 10.111220 11.288472 6.793564 8.237314 24 C 6.282521 9.221451 9.987215 5.629041 7.376618 25 C 4.970157 7.911219 9.026561 4.496969 6.327198 26 C 5.198588 2.365672 3.614119 2.345786 2.878060 27 C 6.351543 3.615315 2.342717 2.634030 3.659695 28 C 7.500083 4.068739 1.341751 4.015398 4.606805 29 C 7.730871 3.612034 2.345459 4.924690 4.942514 30 C 6.819496 2.344411 3.600938 4.776721 4.389522 31 C 5.517691 1.357300 4.053503 3.666038 3.356005 32 H 8.262915 6.222867 6.219644 4.910122 3.112900 33 H 6.231612 2.673905 5.807460 4.648955 2.126895 34 H 4.167013 4.757761 5.715442 0.970760 3.413017 35 H 2.839005 2.352661 6.087102 3.347117 4.020113 36 H 2.445160 7.118675 10.555329 6.063736 6.843121 37 H 4.413486 8.614143 11.380369 6.624826 7.449869 38 H 6.757585 10.684537 12.732575 8.021290 9.012003 39 H 7.105218 9.670851 9.843924 5.804330 7.713730 40 H 4.909835 7.310295 8.016142 3.634583 5.817390 41 H 6.505922 4.498559 2.585388 2.239689 3.915095 42 H 8.754775 4.498981 2.583760 5.963760 5.902439 43 H 7.251140 2.556117 4.497897 5.740976 5.045393 44 H 3.699081 2.319607 6.395923 3.345343 2.052679 45 H 3.616091 3.891618 6.706793 2.577557 2.053646 46 H 4.228170 4.804300 5.417794 2.555215 5.203914 47 H 3.542560 4.577320 6.407445 3.897281 5.934163 48 H 4.647620 3.727131 4.682779 3.259140 5.183283 6 7 8 9 10 6 N 0.000000 7 N 2.260660 0.000000 8 N 4.827836 6.675475 0.000000 9 N 9.781067 11.995818 7.608434 0.000000 10 C 1.318577 1.356270 6.129894 10.830938 0.000000 11 C 2.202504 1.316404 5.756889 11.721198 2.080815 12 C 2.435701 3.585658 3.288284 9.919309 3.463094 13 C 3.210655 4.413595 2.959898 9.975407 4.228092 14 C 4.647822 5.820413 2.465277 10.012677 5.718009 15 C 5.699012 6.886778 3.135508 10.288474 6.730786 16 C 4.956982 6.459342 1.300709 8.866599 6.176167 17 C 6.431107 8.089212 2.300836 7.744178 7.688465 18 C 5.707977 7.602783 1.376164 6.844824 7.014492 19 C 8.853250 11.077380 6.466714 1.158934 9.958198 20 C 6.183272 8.268998 2.455426 5.378739 7.478666 21 C 7.158309 9.205993 3.726255 4.819554 8.410792 22 C 7.905696 10.033186 4.865278 3.500812 9.111720 23 C 7.797257 10.016166 5.071467 2.586655 8.974153 24 C 6.910268 9.161099 4.230330 3.503473 8.103970 25 C 6.048823 8.253600 2.851640 4.822704 7.314850 26 C 3.659904 4.167962 4.417067 11.331731 4.287012 27 C 4.040098 4.525294 5.179725 11.554750 4.492480 28 C 5.013028 4.953144 6.521812 12.881723 5.162563 29 C 5.607220 5.082267 7.185313 13.936141 5.627180 30 C 5.335919 4.756089 6.661272 13.760076 5.457803 31 C 4.413726 4.287671 5.338146 12.519335 4.809593 32 H 2.093535 2.144011 6.855769 10.843829 1.077153 33 H 3.225124 2.145396 6.092493 12.481361 3.138836 34 H 3.450823 5.364145 1.995346 8.159036 4.689644 35 H 5.073643 5.881130 3.315395 10.917522 6.018320 36 H 7.316943 8.949211 3.339807 7.701463 8.553704 37 H 7.527766 9.439818 4.069094 5.620896 8.760297 38 H 8.757831 10.836864 5.823048 3.479440 9.930170 39 H 7.115390 9.373274 4.865526 3.484910 8.242869 40 H 5.542369 7.724752 2.495568 5.635674 6.800723 41 H 3.976010 4.878320 4.935224 10.783225 4.540711 42 H 6.520307 5.769428 8.254028 14.945535 6.396335 43 H 6.091493 5.238104 7.413418 14.646040 6.122190 44 H 3.278993 3.905883 3.767070 10.645605 4.105408 45 H 2.599740 4.192898 2.687651 8.939382 3.800726 46 H 5.620979 7.057561 2.928381 9.535045 6.702183 47 H 6.657590 7.844490 3.443366 10.479638 7.722664 48 H 5.898310 6.796666 4.135540 11.231658 6.774790 11 12 13 14 15 11 C 0.000000 12 C 2.507209 0.000000 13 C 3.428806 1.547560 0.000000 14 C 4.698028 2.530172 1.561054 0.000000 15 C 5.861946 3.896575 2.549147 1.528982 0.000000 16 C 5.368144 2.891383 2.505248 1.499248 2.477798 17 C 7.058762 4.642052 4.774973 3.903965 4.685805 18 C 6.700993 4.261200 4.243260 3.657504 4.328865 19 C 10.729302 8.843468 8.894664 8.885685 9.193540 20 C 7.539224 5.241462 5.256587 4.914266 5.440659 21 C 8.502908 6.288686 6.503471 6.129085 6.732307 22 C 9.460030 7.365367 7.566093 7.320361 7.834978 23 C 9.560385 7.552954 7.596071 7.511332 7.870564 24 C 8.714874 6.708149 6.562871 6.563032 6.804322 25 C 7.670931 5.509214 5.309316 5.204981 5.503588 26 C 3.274599 2.526894 1.516879 2.515775 3.005814 27 C 3.986228 3.631054 2.524554 3.557161 3.573673 28 C 4.569681 4.767710 3.792900 4.697904 4.578040 29 C 4.598072 5.104404 4.333089 5.071094 5.083881 30 C 3.986012 4.385421 3.832013 4.404036 4.703317 31 C 3.274377 3.084499 2.547383 3.130926 3.707730 32 H 3.120356 4.448580 5.126690 6.639785 7.570968 33 H 1.077356 2.827111 3.681062 4.707155 5.884651 34 H 4.661553 2.620554 1.920157 2.501579 3.035320 35 H 4.647843 2.757849 2.158395 1.090034 2.155027 36 H 7.927967 5.584316 5.825479 4.937366 5.690912 37 H 8.658284 6.448452 6.797557 6.300252 7.019436 38 H 10.273926 8.228743 8.527747 8.252104 8.814358 39 H 9.034483 7.166491 6.900984 7.033124 7.137038 40 H 7.148632 5.021244 4.587129 4.572829 4.724048 41 H 4.480477 3.884789 2.719157 3.784657 3.663938 42 H 5.421407 6.151355 5.412387 6.114793 6.040818 43 H 4.453825 5.044286 4.676080 5.091438 5.453717 44 H 2.650920 1.086822 2.180834 2.667126 4.136742 45 H 3.278114 1.087565 2.157102 2.841258 4.206708 46 H 6.165768 4.168938 2.767295 2.156144 1.088125 47 H 6.755099 4.688695 3.499464 2.165328 1.088586 48 H 5.812124 4.235837 2.803077 2.164733 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.425233 0.000000 18 C 2.222824 1.367169 0.000000 19 C 7.717059 6.598846 5.685893 0.000000 20 C 3.586088 2.530679 1.466171 4.219809 0.000000 21 C 4.712313 3.018754 2.496333 3.709324 1.398248 22 C 5.963127 4.394718 3.763930 2.447055 2.416751 23 C 6.306003 5.195717 4.258178 1.427722 2.792088 24 C 5.521080 4.934809 3.752696 2.447975 2.416786 25 C 4.140598 3.757414 2.478319 3.711127 1.397662 26 C 3.835167 6.192137 5.727784 10.277532 6.743724 27 C 4.831731 7.194066 6.541647 10.562209 7.379220 28 C 6.074358 8.471331 7.885370 11.907095 8.755225 29 C 6.521246 8.908734 8.511926 12.923085 9.527466 30 C 5.824921 8.127046 7.909590 12.699554 9.050996 31 C 4.495525 6.774144 6.558416 11.440429 7.717069 32 H 7.042868 8.464621 7.693340 10.054153 7.990094 33 H 5.482863 7.203205 7.028360 11.452602 8.019102 34 H 2.498515 4.243853 3.233246 7.104715 3.827257 35 H 2.116789 4.256413 4.325120 9.776935 5.690494 36 H 3.480135 1.076062 2.205804 6.595748 2.931642 37 H 4.821005 2.725085 2.720561 4.572260 2.154452 38 H 6.850517 5.055503 4.635712 2.665085 3.396877 39 H 6.158818 5.871927 4.619203 2.667278 3.396728 40 H 3.755329 4.024990 2.674230 4.583389 2.142880 41 H 4.854664 7.114204 6.284796 9.832985 6.941349 42 H 7.578714 9.968505 9.584167 13.946630 10.596333 43 H 6.467999 8.671793 8.596605 13.568453 9.808751 44 H 3.049047 4.664586 4.601681 9.545902 5.746872 45 H 2.623204 3.920707 3.446456 7.860810 4.308812 46 H 2.745442 4.789259 4.146714 8.476685 5.020142 47 H 2.700450 4.529844 4.397146 9.376754 5.560188 48 H 3.427355 5.715370 5.377662 10.154113 6.478166 21 22 23 24 25 21 C 0.000000 22 C 1.381189 0.000000 23 C 2.404620 1.398241 0.000000 24 C 2.780994 2.419532 1.397042 0.000000 25 C 2.408015 2.781630 2.405025 1.382455 0.000000 26 C 8.011967 9.054965 9.015406 7.912387 6.700568 27 C 8.711366 9.628467 9.393402 8.174457 7.080003 28 C 10.088234 11.010373 10.758213 9.520976 8.446249 29 C 10.817584 11.836816 11.713600 10.536489 9.384302 30 C 10.270112 11.383039 11.420476 10.341699 9.108154 31 C 8.912588 10.044547 10.136617 9.107163 7.846409 32 H 8.878514 9.442371 9.191334 8.331531 7.695230 33 H 8.969279 10.022172 10.224669 9.404125 8.277525 34 H 5.160632 6.037870 5.861676 4.730254 3.552528 35 H 6.797272 8.060459 8.379237 7.515567 6.143692 36 H 2.915021 4.237357 5.264257 5.280437 4.285697 37 H 1.080933 2.127365 3.379672 3.861750 3.391939 38 H 2.141257 1.080236 2.150094 3.397078 3.861834 39 H 3.861279 3.397416 2.149184 1.080300 2.142050 40 H 3.384751 3.861361 3.385485 2.138145 1.079770 41 H 8.296589 9.101598 8.733456 7.457916 6.461144 42 H 11.892676 12.903375 12.754643 11.558075 10.425122 43 H 10.976078 12.139345 12.262339 11.234000 9.970536 44 H 6.691953 7.866794 8.214299 7.468045 6.221225 45 H 5.282802 6.335952 6.570720 5.817853 4.653124 46 H 6.374622 7.348254 7.216309 6.057440 4.837079 47 H 6.759497 7.900990 8.040168 7.068878 5.767855 48 H 7.786784 8.873665 8.855748 7.735595 6.465481 26 27 28 29 30 26 C 0.000000 27 C 1.390884 0.000000 28 C 2.398605 1.382571 0.000000 29 C 2.816237 2.424590 1.382380 0.000000 30 C 2.437196 2.783455 2.377541 1.387764 0.000000 31 C 1.389691 2.373247 2.711770 2.385292 1.380158 32 H 5.176719 5.176111 5.771865 6.334753 6.329233 33 H 3.348078 4.237351 4.660236 4.381951 3.515071 34 H 3.182872 3.590620 4.972546 5.854435 5.615874 35 H 2.706013 3.936689 4.874317 4.943809 4.031547 36 H 7.235338 8.262728 9.533058 9.935103 9.104981 37 H 8.308739 9.145809 10.504431 11.117866 10.447411 38 H 10.029530 10.650051 12.032614 12.826423 12.324171 39 H 8.139983 8.220352 9.519418 10.629675 10.574658 40 H 5.884519 6.143640 7.491134 8.484470 8.304810 41 H 2.140786 1.078113 2.142389 3.396453 3.861474 42 H 3.895585 3.395172 2.139343 1.079618 2.158860 43 H 3.400131 3.862760 3.372135 2.159661 1.079901 44 H 2.888914 4.185116 5.163048 5.223179 4.251979 45 H 3.444723 4.433481 5.669960 6.125336 5.452836 46 H 3.360126 3.617134 4.722962 5.488522 5.325194 47 H 3.997821 4.616651 5.528318 5.915347 5.448718 48 H 2.664274 3.042350 3.799883 4.217565 3.951664 31 32 33 34 35 31 C 0.000000 32 H 5.774554 0.000000 33 H 2.902349 4.150428 0.000000 34 H 4.417796 5.331116 5.207702 0.000000 35 H 2.796904 7.017913 4.409790 3.507476 0.000000 36 H 7.755767 9.309193 8.045078 5.279152 5.197063 37 H 9.072219 9.299704 9.024869 5.700032 6.817742 38 H 10.971459 10.241478 10.817489 7.063228 8.931803 39 H 9.411951 8.366053 9.788061 4.995155 8.045985 40 H 7.099983 7.198419 7.762772 2.742861 5.591316 41 H 3.357710 5.078113 4.931114 3.150584 4.414983 42 H 3.376617 7.024830 5.154970 6.903272 5.941741 43 H 2.128713 7.013821 3.759157 6.533462 4.521821 44 H 2.962189 5.150019 2.559410 3.528078 2.456680 45 H 4.131944 4.664999 3.718550 2.379893 3.252301 46 H 4.352170 7.432658 6.366084 2.576294 3.053684 47 H 4.500858 8.585594 6.689742 3.867191 2.512780 48 H 3.200030 7.615434 5.753042 3.671358 2.478625 36 37 38 39 40 36 H 0.000000 37 H 2.279639 0.000000 38 H 4.693559 2.452788 0.000000 39 H 6.293758 4.942004 4.287740 0.000000 40 H 4.755861 4.283187 4.941580 2.469198 0.000000 41 H 8.187490 8.842963 10.147216 7.399489 5.473374 42 H 10.990168 12.196289 13.897651 11.612852 9.505962 43 H 9.596586 11.067913 13.046293 11.521149 9.213475 44 H 5.527201 6.683793 8.665308 8.017978 5.815753 45 H 4.820037 5.453378 7.176661 6.354689 4.314818 46 H 5.806237 6.818277 8.372341 6.277939 3.954212 47 H 5.432188 6.956506 8.831602 7.476037 5.101861 48 H 6.719522 8.079801 9.864996 7.987751 5.617751 41 42 43 44 45 41 H 0.000000 42 H 4.276026 0.000000 43 H 4.940839 2.519541 0.000000 44 H 4.643391 6.232622 4.704565 0.000000 45 H 4.474925 7.182246 6.118844 1.768545 0.000000 46 H 3.381587 6.440983 6.188092 4.649124 4.321545 47 H 4.730152 6.819603 6.074404 4.773811 4.900996 48 H 3.322592 5.107532 4.707214 4.427767 4.771583 46 47 48 46 H 0.000000 47 H 1.770353 0.000000 48 H 1.767768 1.767747 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393084 0.0703485 0.0656591 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8436030613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8037755130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000446 -0.000174 0.000273 Rot= 1.000000 0.000008 -0.000009 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3197 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2529 457. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965567 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005015 -0.000007707 -0.000003707 2 9 -0.000003995 0.000009708 0.000002707 3 9 -0.000009982 0.000004729 0.000006630 4 8 0.000004745 0.000009043 -0.000000403 5 7 -0.000010061 -0.000023426 0.000009985 6 7 0.000001778 0.000006729 -0.000003784 7 7 -0.000001510 -0.000017198 0.000013296 8 7 -0.000000570 -0.000001142 0.000001313 9 7 -0.000012971 -0.000009903 -0.000006744 10 6 0.000015362 0.000014464 -0.000007292 11 6 -0.000004147 0.000001907 -0.000003723 12 6 0.000007371 0.000016409 0.000001081 13 6 -0.000011273 -0.000017626 0.000005851 14 6 0.000026669 0.000019092 0.000007033 15 6 -0.000014488 -0.000005052 -0.000003202 16 6 -0.000019002 0.000001365 0.000002700 17 6 0.000002510 0.000002373 0.000006710 18 6 -0.000002250 -0.000003558 -0.000001828 19 6 0.000014299 0.000013114 0.000006145 20 6 -0.000001112 0.000000317 -0.000004732 21 6 0.000003576 -0.000004245 0.000003370 22 6 -0.000011190 0.000003647 -0.000009550 23 6 0.000000599 -0.000014412 0.000001356 24 6 -0.000011561 0.000002222 -0.000003049 25 6 0.000001103 -0.000000522 0.000000462 26 6 0.000007026 -0.000002265 -0.000008235 27 6 -0.000001347 -0.000004217 0.000008271 28 6 0.000008192 0.000000843 -0.000018014 29 6 0.000006788 -0.000001986 0.000002482 30 6 -0.000001249 0.000000026 0.000008842 31 6 0.000002490 0.000004530 -0.000012448 32 1 0.000003484 -0.000003032 0.000002997 33 1 0.000002656 0.000003201 -0.000002076 34 1 -0.000004687 0.000000271 -0.000003844 35 1 0.000001938 0.000002823 -0.000001229 36 1 -0.000002074 0.000001840 0.000000182 37 1 -0.000001940 0.000000427 0.000000412 38 1 -0.000000965 -0.000002699 0.000001386 39 1 0.000000377 -0.000003015 -0.000000968 40 1 0.000000240 -0.000001987 -0.000000676 41 1 -0.000001146 0.000002667 0.000004155 42 1 0.000002654 0.000001210 0.000000903 43 1 0.000000895 0.000002632 0.000000929 44 1 -0.000000507 -0.000000354 -0.000002451 45 1 0.000002033 -0.000004328 -0.000000840 46 1 0.000003949 0.000002882 0.000000593 47 1 0.000002242 0.000000587 0.000000728 48 1 0.000000034 -0.000000384 -0.000001718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026669 RMS 0.000007204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020666 RMS 0.000004104 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= -2.02D-08 DEPred=-2.38D-08 R= 8.48D-01 Trust test= 8.48D-01 RLast= 2.17D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00098 0.00244 0.00396 0.00570 0.00833 Eigenvalues --- 0.01113 0.01215 0.01360 0.01690 0.01759 Eigenvalues --- 0.01845 0.01884 0.01942 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02247 0.02256 0.02260 0.02268 0.02281 Eigenvalues --- 0.02300 0.02309 0.02316 0.02320 0.02321 Eigenvalues --- 0.02384 0.02458 0.02547 0.02586 0.03606 Eigenvalues --- 0.04199 0.04620 0.04976 0.05360 0.05503 Eigenvalues --- 0.05630 0.05704 0.05823 0.05966 0.06646 Eigenvalues --- 0.07376 0.08134 0.08272 0.09692 0.12790 Eigenvalues --- 0.15685 0.15858 0.15942 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16015 0.16038 0.16198 0.16404 0.17237 Eigenvalues --- 0.19121 0.19842 0.21366 0.22044 0.22417 Eigenvalues --- 0.22627 0.22959 0.23484 0.23561 0.23983 Eigenvalues --- 0.24341 0.24617 0.24834 0.24956 0.24991 Eigenvalues --- 0.25032 0.25233 0.25872 0.26380 0.26661 Eigenvalues --- 0.29492 0.29894 0.30530 0.31075 0.31375 Eigenvalues --- 0.33490 0.33902 0.34976 0.34988 0.35051 Eigenvalues --- 0.35132 0.35173 0.35381 0.35845 0.35950 Eigenvalues --- 0.35977 0.35996 0.36009 0.36040 0.36128 Eigenvalues --- 0.36329 0.36454 0.36492 0.36862 0.37743 Eigenvalues --- 0.39048 0.40633 0.41502 0.42187 0.42914 Eigenvalues --- 0.43648 0.44338 0.46106 0.46261 0.47183 Eigenvalues --- 0.47292 0.47428 0.47718 0.47909 0.48442 Eigenvalues --- 0.48870 0.49674 0.50179 0.51266 0.53006 Eigenvalues --- 0.53366 0.53614 0.54503 0.56846 0.60381 Eigenvalues --- 0.64559 0.68627 1.28953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.34988847D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62880 -0.54665 -0.08215 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061329 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27493 -0.00000 0.00000 -0.00001 -0.00001 3.27492 R2 3.23704 0.00000 -0.00000 0.00001 0.00000 3.23705 R3 2.56493 0.00001 -0.00000 0.00001 0.00001 2.56493 R4 2.53554 -0.00001 0.00001 -0.00001 -0.00000 2.53554 R5 2.65076 -0.00001 0.00002 -0.00001 0.00002 2.65078 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 0.00001 0.00001 0.00001 0.00002 2.54788 R8 2.54034 0.00000 -0.00001 0.00000 -0.00001 2.54033 R9 2.72172 -0.00001 0.00001 -0.00001 -0.00001 2.72171 R10 2.49175 0.00001 0.00000 0.00001 0.00001 2.49176 R11 2.56298 -0.00001 -0.00001 -0.00001 -0.00002 2.56296 R12 2.48764 -0.00000 0.00001 -0.00000 0.00001 2.48765 R13 2.45798 0.00000 -0.00001 0.00000 -0.00001 2.45797 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19007 -0.00001 -0.00000 -0.00000 -0.00001 2.19006 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92446 -0.00000 -0.00002 0.00001 -0.00001 2.92445 R19 2.05380 0.00000 0.00001 -0.00000 0.00001 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94996 -0.00001 -0.00003 -0.00003 -0.00006 2.94990 R22 2.86649 0.00001 -0.00001 0.00002 0.00001 2.86650 R23 2.88936 0.00001 0.00001 0.00002 0.00003 2.88938 R24 2.83317 0.00001 0.00001 0.00001 0.00002 2.83319 R25 2.05986 -0.00000 0.00001 -0.00000 0.00001 2.05987 R26 2.05626 0.00000 0.00000 0.00001 0.00001 2.05627 R27 2.05713 -0.00000 0.00000 -0.00000 -0.00000 2.05713 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58358 -0.00000 0.00000 -0.00000 0.00000 2.58358 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77066 -0.00000 0.00000 -0.00001 -0.00000 2.77066 R32 2.69800 0.00000 0.00001 0.00000 0.00001 2.69801 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 -0.00000 -0.00001 2.64119 R35 2.61007 -0.00001 -0.00000 -0.00001 -0.00001 2.61006 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64229 0.00000 -0.00001 0.00000 -0.00000 2.64229 R38 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R39 2.64003 0.00000 -0.00001 0.00000 -0.00001 2.64002 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04147 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62839 -0.00000 -0.00000 -0.00001 -0.00001 2.62838 R44 2.62614 0.00001 0.00000 0.00002 0.00002 2.62615 R45 2.61268 0.00001 -0.00000 0.00001 0.00001 2.61269 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61232 -0.00001 -0.00001 -0.00001 -0.00002 2.61230 R48 2.62249 0.00000 0.00001 0.00001 0.00001 2.62250 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60812 -0.00001 -0.00000 -0.00001 -0.00001 2.60811 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56139 0.00000 -0.00001 0.00001 0.00000 1.56139 A2 1.86012 -0.00001 -0.00001 -0.00004 -0.00005 1.86007 A3 1.91584 -0.00001 -0.00001 -0.00001 -0.00002 1.91582 A4 2.12395 0.00002 -0.00001 0.00003 0.00001 2.12397 A5 2.24079 -0.00001 0.00002 -0.00002 0.00000 2.24079 A6 1.78299 0.00001 0.00001 0.00001 0.00002 1.78302 A7 1.78453 0.00001 0.00000 0.00002 0.00002 1.78455 A8 1.95905 0.00000 0.00002 0.00001 0.00002 1.95907 A9 2.01358 -0.00001 -0.00001 -0.00002 -0.00003 2.01356 A10 2.12048 0.00000 0.00001 -0.00000 0.00001 2.12049 A11 2.14909 0.00001 -0.00000 0.00002 0.00002 2.14911 A12 1.92779 -0.00000 0.00001 -0.00001 -0.00000 1.92779 A13 2.13785 0.00001 0.00002 0.00002 0.00004 2.13789 A14 2.21749 -0.00000 -0.00002 -0.00002 -0.00004 2.21744 A15 1.97315 -0.00000 0.00000 0.00001 0.00001 1.97316 A16 1.88177 0.00000 0.00002 0.00001 0.00002 1.88179 A17 1.88234 0.00000 -0.00004 -0.00000 -0.00004 1.88230 A18 1.92918 -0.00000 0.00002 0.00000 0.00002 1.92921 A19 1.89596 -0.00000 -0.00002 -0.00004 -0.00006 1.89590 A20 1.89979 0.00000 0.00002 0.00001 0.00004 1.89982 A21 1.91698 -0.00000 -0.00003 -0.00004 -0.00006 1.91691 A22 1.92776 0.00000 0.00001 0.00000 0.00002 1.92778 A23 1.86504 -0.00000 -0.00001 -0.00004 -0.00005 1.86499 A24 1.90173 -0.00000 -0.00000 0.00001 0.00001 1.90174 A25 1.93887 0.00000 0.00003 0.00004 0.00007 1.93895 A26 1.91348 0.00000 -0.00001 0.00002 0.00001 1.91349 A27 1.94018 -0.00000 0.00002 0.00001 0.00003 1.94021 A28 1.91775 0.00001 0.00004 0.00005 0.00008 1.91783 A29 1.87939 -0.00000 -0.00002 -0.00000 -0.00002 1.87937 A30 1.91659 -0.00001 -0.00004 -0.00005 -0.00009 1.91650 A31 1.91289 0.00000 0.00000 -0.00000 -0.00000 1.91289 A32 1.89619 0.00000 -0.00001 0.00001 -0.00000 1.89619 A33 1.91638 -0.00001 -0.00001 -0.00003 -0.00004 1.91634 A34 1.92860 0.00000 0.00001 0.00001 0.00002 1.92863 A35 1.92785 0.00000 0.00001 0.00002 0.00003 1.92788 A36 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89965 A37 1.89567 -0.00000 -0.00001 -0.00001 -0.00002 1.89565 A38 1.89505 -0.00000 -0.00000 0.00001 0.00001 1.89506 A39 1.98531 -0.00000 -0.00000 -0.00001 -0.00001 1.98530 A40 2.14687 0.00001 -0.00002 0.00003 0.00001 2.14688 A41 2.15098 -0.00001 0.00002 -0.00002 -0.00000 2.15098 A42 1.92920 -0.00000 0.00001 -0.00001 0.00001 1.92920 A43 2.10803 0.00000 -0.00002 -0.00000 -0.00002 2.10801 A44 2.24574 0.00000 0.00001 0.00001 0.00002 2.24576 A45 1.98978 0.00000 -0.00002 0.00000 -0.00002 1.98976 A46 2.08525 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20811 0.00000 0.00003 -0.00000 0.00002 2.20814 A48 2.11618 -0.00000 0.00001 -0.00001 0.00000 2.11618 A49 2.09151 0.00000 0.00001 0.00001 0.00002 2.09152 A50 2.07550 0.00000 -0.00002 -0.00000 -0.00002 2.07548 A51 2.10840 0.00000 0.00001 0.00000 0.00001 2.10841 A52 2.09697 0.00000 0.00001 -0.00000 0.00001 2.09698 A53 2.07769 -0.00000 -0.00002 0.00000 -0.00002 2.07767 A54 2.09087 0.00000 0.00001 0.00000 0.00001 2.09088 A55 2.10152 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09076 -0.00000 -0.00001 -0.00001 -0.00002 2.09075 A57 2.09391 0.00000 0.00001 0.00001 0.00001 2.09392 A58 2.09668 0.00000 0.00001 0.00000 0.00001 2.09669 A59 2.09260 -0.00000 -0.00002 -0.00001 -0.00003 2.09257 A60 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A61 2.09095 -0.00000 -0.00001 -0.00001 -0.00001 2.09094 A62 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10760 -0.00000 0.00001 -0.00000 0.00000 2.10760 A64 2.08046 0.00000 0.00001 0.00001 0.00002 2.08047 A65 2.09511 -0.00000 -0.00001 -0.00001 -0.00002 2.09509 A66 2.10210 -0.00001 -0.00001 -0.00004 -0.00005 2.10205 A67 2.13571 0.00001 0.00000 0.00004 0.00004 2.13575 A68 2.04537 -0.00000 0.00001 0.00000 0.00001 2.04537 A69 2.08967 0.00000 -0.00001 0.00000 -0.00000 2.08967 A70 2.08922 -0.00000 0.00001 -0.00002 -0.00001 2.08921 A71 2.10428 0.00000 0.00000 0.00001 0.00002 2.10429 A72 2.07012 0.00000 -0.00000 0.00000 0.00000 2.07012 A73 2.07431 -0.00000 -0.00001 0.00000 -0.00001 2.07430 A74 2.13876 -0.00000 0.00001 -0.00000 0.00001 2.13876 A75 2.06379 0.00000 -0.00001 0.00000 -0.00000 2.06379 A76 2.09741 -0.00000 0.00000 -0.00000 0.00000 2.09741 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00001 2.07747 A79 2.12292 -0.00000 0.00000 -0.00000 0.00000 2.12292 A80 2.08280 -0.00000 -0.00001 -0.00000 -0.00001 2.08279 A81 2.07512 0.00001 -0.00000 0.00002 0.00002 2.07513 A82 2.05654 -0.00000 0.00001 -0.00002 -0.00001 2.05653 A83 2.15131 -0.00000 -0.00000 -0.00001 -0.00001 2.15130 A84 3.14021 -0.00000 -0.00003 -0.00001 -0.00004 3.14017 A85 3.14265 0.00002 -0.00039 0.00078 0.00039 3.14304 D1 -0.00009 0.00000 -0.00003 0.00012 0.00009 -0.00000 D2 3.13478 0.00000 -0.00012 -0.00000 -0.00012 3.13465 D3 0.00577 -0.00000 0.00003 -0.00012 -0.00009 0.00567 D4 -3.11523 -0.00000 -0.00006 -0.00005 -0.00012 -3.11534 D5 1.20117 0.00000 -0.00002 0.00011 0.00010 1.20127 D6 -0.89690 0.00000 -0.00001 0.00012 0.00011 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-0.00026 3.09258 D61 -1.09469 -0.00000 -0.00006 -0.00022 -0.00028 -1.09497 D62 1.00261 0.00000 -0.00004 -0.00019 -0.00023 1.00238 D63 2.29648 0.00000 0.00025 0.00025 0.00049 2.29698 D64 -0.85247 0.00000 0.00015 0.00011 0.00026 -0.85221 D65 -1.84744 0.00000 0.00027 0.00025 0.00053 -1.84692 D66 1.28679 0.00000 0.00018 0.00012 0.00030 1.28709 D67 0.24449 0.00000 0.00025 0.00022 0.00047 0.24496 D68 -2.90446 -0.00000 0.00015 0.00009 0.00024 -2.90422 D69 -0.01021 0.00000 -0.00002 0.00011 0.00008 -0.01013 D70 -3.14131 0.00000 -0.00003 0.00006 0.00004 -3.14128 D71 3.10871 0.00000 0.00008 0.00003 0.00011 3.10882 D72 -0.02239 -0.00000 0.00007 -0.00002 0.00006 -0.02233 D73 2.91572 0.00000 0.00058 -0.00007 0.00051 2.91623 D74 -0.22573 0.00000 0.00058 -0.00007 0.00050 -0.22523 D75 -0.23688 0.00000 0.00059 -0.00003 0.00056 -0.23632 D76 2.90485 0.00000 0.00058 -0.00003 0.00055 2.90541 D77 3.13365 -0.00000 0.00002 -0.00001 0.00002 3.13366 D78 -0.02487 -0.00000 0.00005 -0.00002 0.00004 -0.02483 D79 -0.00808 -0.00000 0.00003 -0.00001 0.00002 -0.00806 D80 3.11659 -0.00000 0.00006 -0.00002 0.00005 3.11664 D81 -3.13666 0.00000 -0.00002 0.00001 -0.00001 -3.13667 D82 -0.00230 -0.00000 -0.00002 0.00000 -0.00001 -0.00231 D83 0.00506 0.00000 -0.00002 0.00001 -0.00002 0.00504 D84 3.13943 -0.00000 -0.00002 0.00000 -0.00002 3.13941 D85 0.00541 0.00000 -0.00002 0.00001 -0.00001 0.00539 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11945 0.00000 -0.00005 0.00002 -0.00003 -3.11949 D88 0.01369 0.00000 -0.00003 0.00000 -0.00002 0.01367 D89 3.13958 -0.00000 0.00002 -0.00003 -0.00001 3.13957 D90 0.00037 -0.00000 0.00001 -0.00001 -0.00001 0.00036 D91 0.00638 -0.00000 -0.00000 -0.00001 -0.00002 0.00636 D92 -3.13283 -0.00000 -0.00002 0.00000 -0.00002 -3.13285 D93 3.14064 0.00000 -0.00002 0.00003 0.00001 3.14065 D94 0.00153 0.00000 -0.00002 0.00001 -0.00000 0.00153 D95 -0.00334 0.00000 0.00000 0.00001 0.00001 -0.00333 D96 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 D97 0.00058 -0.00000 0.00001 -0.00001 -0.00000 0.00058 D98 -3.13373 -0.00000 0.00001 -0.00000 0.00000 -3.13372 D99 3.13967 0.00000 0.00001 0.00001 0.00001 3.13968 D100 0.00536 0.00000 0.00001 0.00001 0.00002 0.00538 D101 3.13393 0.00000 -0.00002 -0.00000 -0.00002 3.13391 D102 -0.01343 -0.00000 -0.00003 -0.00002 -0.00005 -0.01348 D103 -0.00321 -0.00000 -0.00000 -0.00001 -0.00001 -0.00323 D104 3.13261 -0.00000 -0.00002 -0.00003 -0.00005 3.13257 D105 0.03043 0.00000 0.00002 0.00003 0.00004 0.03047 D106 -3.13421 -0.00000 0.00002 -0.00001 0.00001 -3.13420 D107 -3.11571 0.00000 0.00000 0.00004 0.00004 -3.11567 D108 0.00284 0.00000 0.00001 -0.00000 0.00000 0.00284 D109 -3.14047 0.00000 0.00000 0.00001 0.00001 -3.14046 D110 -0.00077 0.00000 -0.00000 0.00002 0.00002 -0.00075 D111 0.00694 0.00000 0.00002 0.00003 0.00004 0.00698 D112 -3.13654 0.00000 0.00001 0.00004 0.00005 -3.13649 D113 -3.13827 0.00000 -0.00000 -0.00000 -0.00000 -3.13828 D114 -0.00328 -0.00000 -0.00000 -0.00001 -0.00001 -0.00330 D115 0.00521 -0.00000 0.00001 -0.00001 -0.00001 0.00520 D116 3.14020 -0.00000 0.00000 -0.00002 -0.00002 3.14018 D117 -0.00550 -0.00000 -0.00000 -0.00000 -0.00000 -0.00550 D118 3.13187 -0.00000 0.00000 -0.00001 -0.00001 3.13186 D119 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14038 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.12035 -0.00000 0.00000 -0.00003 -0.00003 3.12032 D122 0.00158 0.00000 -0.00001 0.00001 0.00000 0.00158 D123 -0.01711 -0.00000 -0.00000 -0.00002 -0.00002 -0.01713 D124 -3.13589 0.00000 -0.00001 0.00002 0.00001 -3.13588 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003583 0.000006 NO RMS Displacement 0.000613 0.000004 NO Predicted change in Energy=-1.669933D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900683 8.091156 6.694058 2 9 0 -1.723803 11.016749 3.033533 3 9 0 2.311137 9.211433 -0.086277 4 8 0 1.182406 8.321068 4.470044 5 7 0 1.081441 11.278799 4.989564 6 7 0 2.354934 11.067721 5.378817 7 7 0 2.183753 13.004477 4.225494 8 7 0 -0.474369 7.323202 6.509448 9 7 0 3.564429 4.010911 12.041692 10 6 0 2.971867 12.129302 4.898091 11 6 0 1.001451 12.430550 4.300963 12 6 0 0.044581 10.309830 5.235319 13 6 0 0.064123 9.133228 4.230258 14 6 0 -1.252336 8.309338 4.388152 15 6 0 -1.245995 7.079187 3.480122 16 6 0 -1.420521 7.885657 5.816431 17 6 0 -2.169368 7.369382 8.064640 18 6 0 -0.873998 7.027096 7.792586 19 6 0 2.813771 4.524035 11.323127 20 6 0 0.071525 6.388649 8.713470 21 6 0 -0.190972 6.312059 10.084721 22 6 0 0.701917 5.700250 10.942689 23 6 0 1.887012 5.155120 10.439243 24 6 0 2.162983 5.231848 9.071884 25 6 0 1.260673 5.843333 8.221530 26 6 0 0.183065 9.635572 2.803918 27 6 0 1.216658 9.193331 1.984984 28 6 0 1.305823 9.653807 0.684397 29 6 0 0.398955 10.549135 0.148739 30 6 0 -0.633559 11.001605 0.958115 31 6 0 -0.719341 10.539067 2.255620 32 1 0 4.028192 12.280775 5.044700 33 1 0 0.074012 12.798808 3.894836 34 1 0 1.028590 7.882649 5.322396 35 1 0 -2.084259 8.959496 4.117267 36 1 0 -2.727402 7.221454 8.972727 37 1 0 -1.093536 6.747576 10.489842 38 1 0 0.494017 5.647149 12.001401 39 1 0 3.079432 4.810861 8.684658 40 1 0 1.467111 5.898103 7.163095 41 1 0 1.944586 8.498416 2.371684 42 1 0 0.505836 10.884601 -0.871854 43 1 0 -1.367034 11.708013 0.598683 44 1 0 -0.910223 10.827627 5.197604 45 1 0 0.189851 9.913098 6.237464 46 1 0 -0.388025 6.452378 3.714686 47 1 0 -2.155281 6.497275 3.620110 48 1 0 -1.182782 7.377838 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831520 0.000000 3 F 8.625024 5.410464 0.000000 4 O 4.655182 4.216196 4.777745 0.000000 5 N 5.378074 3.429886 5.616967 3.004707 0.000000 6 N 6.181530 4.705215 5.771912 3.121666 1.348279 7 N 7.489060 4.543218 5.744108 4.795500 2.185603 8 N 2.551634 5.223538 7.404596 2.810660 4.514126 9 N 9.329698 12.577523 13.255331 9.032239 10.426885 10 C 7.349759 5.173361 5.813299 4.229426 2.074954 11 C 6.307447 3.321479 5.596951 4.116938 1.344284 12 C 3.965478 2.911147 5.887541 2.415671 1.440268 13 C 3.993282 2.859454 4.866997 1.402733 2.492981 14 C 2.842861 3.063878 5.790736 2.436147 3.824383 15 C 3.753859 3.991507 5.469814 2.901611 5.033101 16 C 1.733015 4.200028 7.108087 2.962696 4.296153 17 C 1.712973 6.230076 9.481852 5.006117 5.942002 18 C 2.538984 6.268020 8.774560 4.116120 5.455057 19 C 8.173593 11.465700 12.344993 8.002722 9.420288 20 C 3.976252 7.543487 9.508918 4.793221 6.229043 21 C 4.690876 8.614112 10.868124 6.119386 7.228289 22 C 6.061850 9.833820 11.685722 6.999621 8.167248 23 C 6.750462 10.111440 11.288052 6.793455 8.236953 24 C 6.282549 9.221380 9.986539 5.628654 7.375681 25 C 4.970188 7.911172 9.025920 4.496548 6.326296 26 C 5.198838 2.365696 3.614112 2.345758 2.878250 27 C 6.351588 3.615331 2.342719 2.633921 3.659913 28 C 7.500173 4.068744 1.341749 4.015289 4.607104 29 C 7.731137 3.612036 2.345446 4.924607 4.942852 30 C 6.819942 2.344402 3.600931 4.776678 4.389834 31 C 5.518175 1.357304 4.053503 3.666038 3.356258 32 H 8.263329 6.223183 6.220616 4.909991 3.112931 33 H 6.232692 2.673896 5.807172 4.648609 2.126916 34 H 4.167028 4.757850 5.715272 0.970759 3.412829 35 H 2.839087 2.353018 6.087098 3.347110 4.020165 36 H 2.445146 7.119374 10.555209 6.063819 6.843604 37 H 4.413498 8.615081 11.380540 6.625237 7.450876 38 H 6.757593 10.685223 12.732557 8.021538 9.012570 39 H 7.105252 9.670539 9.842998 5.803726 7.712322 40 H 4.909899 7.309976 8.015231 3.633778 5.815914 41 H 6.505798 4.498569 2.585406 2.239528 3.915207 42 H 8.755041 4.498978 2.583744 5.963667 5.902791 43 H 7.251712 2.556096 4.497891 5.740947 5.045700 44 H 3.699943 2.319673 6.395987 3.345337 2.052696 45 H 3.616539 3.891695 6.706854 2.577498 2.053613 46 H 4.227967 4.804347 5.417120 2.555155 5.203747 47 H 3.541926 4.577760 6.407250 3.897276 5.934201 48 H 4.647272 3.727233 4.682716 3.259453 5.183486 6 7 8 9 10 6 N 0.000000 7 N 2.260636 0.000000 8 N 4.827495 6.675248 0.000000 9 N 9.780356 11.995143 7.608475 0.000000 10 C 1.318581 1.356260 6.129568 10.830071 0.000000 11 C 2.202496 1.316407 5.756774 11.720839 2.080830 12 C 2.435718 3.585655 3.288261 9.919296 3.463120 13 C 3.210805 4.413549 2.959878 9.975409 4.228171 14 C 4.647848 5.820438 2.465277 10.012711 5.718046 15 C 5.699135 6.886785 3.135565 10.288585 6.730873 16 C 4.956924 6.459426 1.300704 8.866638 6.176159 17 C 6.431226 8.089684 2.300820 7.744204 7.688703 18 C 5.707796 7.602833 1.376163 6.844846 7.014363 19 C 8.852412 11.076606 6.466739 1.158930 9.957217 20 C 6.182846 8.268773 2.455424 5.378762 7.478248 21 C 7.158456 9.206428 3.726299 4.819550 8.411004 22 C 7.905624 10.033358 4.865311 3.500807 9.111671 23 C 7.796520 10.015545 5.071488 2.586655 8.973321 24 C 6.908908 9.159786 4.230304 3.503498 8.102451 25 C 6.047534 8.252415 2.851598 4.822728 7.313470 26 C 3.660351 4.168112 4.417038 11.331677 4.287385 27 C 4.040682 4.525483 5.179549 11.554518 4.492981 28 C 5.013717 4.953495 6.521658 12.881449 5.163235 29 C 5.607896 5.082730 7.185260 13.935959 5.627890 30 C 5.336485 4.756523 6.661328 13.760036 5.458407 31 C 4.414182 4.287961 5.338244 12.519373 4.810043 32 H 2.093544 2.144014 6.855369 10.842677 1.077154 33 H 3.225130 2.145377 6.092552 12.481243 3.138841 34 H 3.450660 5.363834 1.995235 8.159031 4.689394 35 H 5.073712 5.881285 3.315378 10.917540 6.018452 36 H 7.317110 8.949805 3.339798 7.701511 8.554022 37 H 7.528491 9.440947 4.069183 5.620873 8.761173 38 H 8.758096 10.837445 5.823099 3.479414 9.930512 39 H 7.113493 9.371324 4.865481 3.484942 8.240706 40 H 5.540472 7.722928 2.495498 5.635685 6.798703 41 H 3.976502 4.878360 4.934933 10.782887 4.541077 42 H 6.521011 5.769943 8.253968 14.945310 6.397098 43 H 6.092019 5.238575 7.413539 14.646063 6.122781 44 H 3.278984 3.905939 3.767214 10.645735 4.105446 45 H 2.599618 4.192886 2.687513 8.939387 3.800670 46 H 5.620903 7.057263 2.928563 9.535286 6.701999 47 H 6.657633 7.844577 3.443239 10.479510 7.722733 48 H 5.898732 6.796871 4.135652 11.231885 6.775169 11 12 13 14 15 11 C 0.000000 12 C 2.507204 0.000000 13 C 3.428689 1.547554 0.000000 14 C 4.698036 2.530150 1.561022 0.000000 15 C 5.861900 3.896583 2.549156 1.528996 0.000000 16 C 5.368299 2.891510 2.505303 1.499257 2.477739 17 C 7.059375 4.642506 4.775157 3.903976 4.685577 18 C 6.701198 4.261426 4.243353 3.657520 4.328792 19 C 10.728853 8.843373 8.894607 8.885698 9.193652 20 C 7.539201 5.241558 5.256612 4.914268 5.440647 21 C 8.503508 6.289226 6.503753 6.129153 6.732183 22 C 9.460401 7.365758 7.566298 7.320410 7.834905 23 C 9.560051 7.552908 7.596036 7.511345 7.870650 24 C 8.713905 6.707664 6.562570 6.562979 6.804528 25 C 7.670037 5.508715 5.308992 5.204919 5.503787 26 C 3.274569 2.526958 1.516886 2.515764 3.005756 27 C 3.986184 3.631118 2.524521 3.557048 3.573472 28 C 4.569736 4.767807 3.792881 4.697826 4.577829 29 C 4.598227 5.104522 4.333094 5.071102 5.083750 30 C 3.986198 4.385533 3.832037 4.404128 4.703292 31 C 3.274486 3.084596 2.547428 3.131049 3.707767 32 H 3.120375 4.448608 5.126813 6.639830 7.571095 33 H 1.077356 2.827149 3.680908 4.707219 5.884596 34 H 4.661273 2.620509 1.920133 2.501499 3.035336 35 H 4.647963 2.757790 2.158355 1.090037 2.155041 36 H 7.928707 5.584817 5.825677 4.937372 5.690652 37 H 8.659526 6.449417 6.798081 6.300392 7.019216 38 H 10.274667 8.229366 8.528085 8.252186 8.814226 39 H 9.032965 7.165677 6.900481 7.033031 7.137354 40 H 7.147132 5.020284 4.586496 4.572718 4.724426 41 H 4.480324 3.884797 2.719085 3.784468 3.663694 42 H 5.421589 6.151478 5.412390 6.114803 6.040677 43 H 4.454060 5.044399 4.676116 5.091584 5.453748 44 H 2.651004 1.086825 2.180848 2.667215 4.136821 45 H 3.278154 1.087564 2.157054 2.841110 4.206619 46 H 6.165461 4.168862 2.767167 2.156128 1.088129 47 H 6.755166 4.688697 3.499469 2.165357 1.088586 48 H 5.812187 4.235939 2.803228 2.164765 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425233 0.000000 18 C 2.222837 1.367170 0.000000 19 C 7.717087 6.598895 5.685919 0.000000 20 C 3.586094 2.530695 1.466171 4.219835 0.000000 21 C 4.712356 3.018726 2.496334 3.709335 1.398248 22 C 5.963160 4.394706 3.763931 2.447068 2.416755 23 C 6.306029 5.195759 4.258200 1.427726 2.792110 24 C 5.521067 4.934861 3.752703 2.447983 2.416785 25 C 4.140579 3.757476 2.478328 3.711141 1.397659 26 C 3.835221 6.192314 5.727857 10.277420 6.743720 27 C 4.831636 7.194038 6.541534 10.561914 7.379031 28 C 6.074296 8.471336 7.885276 11.906765 8.755042 29 C 6.521299 8.908906 8.511966 12.922853 9.527407 30 C 5.825090 8.127389 7.909774 12.699468 9.051080 31 C 4.495732 6.774525 6.558647 11.440419 7.717206 32 H 7.042805 8.464725 7.693081 10.052885 7.989508 33 H 5.483175 7.204075 7.028787 11.452409 8.019314 34 H 2.498444 4.243852 3.233211 7.104642 3.827192 35 H 2.116799 4.256461 4.325144 9.776934 5.690496 36 H 3.480131 1.076061 2.205813 6.595836 2.931684 37 H 4.821092 2.725007 2.720573 4.572258 2.154459 38 H 6.850565 5.055472 4.635714 2.665088 3.396883 39 H 6.158788 5.871997 4.619210 2.667277 3.396727 40 H 3.755302 4.025099 2.674262 4.583386 2.142886 41 H 4.854451 7.114006 6.284535 9.832575 6.941018 42 H 7.578764 9.968671 9.584196 13.946359 10.596257 43 H 6.468242 8.672253 8.596878 13.568433 9.808917 44 H 3.049351 4.665276 4.602095 9.545965 5.747145 45 H 2.623182 3.921094 3.446620 7.860720 4.308868 46 H 2.745481 4.789173 4.146774 8.476932 5.020268 47 H 2.700241 4.529307 4.396812 9.376654 5.559927 48 H 3.427321 5.715158 5.377641 10.154326 6.478222 21 22 23 24 25 21 C 0.000000 22 C 1.381185 0.000000 23 C 2.404623 1.398240 0.000000 24 C 2.780971 2.419510 1.397039 0.000000 25 C 2.407999 2.781617 2.405034 1.382454 0.000000 26 C 8.012224 9.055140 9.015325 7.912032 6.700212 27 C 8.711423 9.628451 9.393137 8.173924 7.079473 28 C 10.088298 11.010353 10.757926 9.520419 8.445716 29 C 10.817789 11.836927 11.713419 10.536026 9.383874 30 C 10.270475 11.383303 11.420440 10.341373 9.107859 31 C 8.913001 10.044864 10.136649 9.106910 7.846174 32 H 8.878555 9.442124 9.190251 8.329741 7.693639 33 H 8.970107 10.022776 10.224589 9.403431 8.276901 34 H 5.160797 6.037987 5.861606 4.729932 3.552133 35 H 6.797350 8.060512 8.379239 7.515495 6.143616 36 H 2.914963 4.237339 5.264335 5.280553 4.285821 37 H 1.080934 2.127349 3.379666 3.861729 3.391932 38 H 2.141257 1.080238 2.150085 3.397057 3.861823 39 H 3.861259 3.397395 2.149174 1.080302 2.142048 40 H 3.384745 3.861347 3.385481 2.138132 1.079768 41 H 8.296487 9.101433 8.733067 7.457268 6.460487 42 H 11.892864 12.903464 12.754431 11.557581 10.424672 43 H 10.976536 12.139697 12.262375 11.233738 9.970312 44 H 6.692652 7.867338 8.214417 7.467757 6.220942 45 H 5.283360 6.336359 6.570666 5.817326 4.652544 46 H 6.374626 7.348312 7.216532 6.057797 4.837435 47 H 6.758995 7.900569 8.040030 7.068985 5.767967 48 H 7.786746 8.873685 8.855926 7.735880 6.465739 26 27 28 29 30 26 C 0.000000 27 C 1.390879 0.000000 28 C 2.398600 1.382575 0.000000 29 C 2.816235 2.424590 1.382371 0.000000 30 C 2.437193 2.783454 2.377537 1.387770 0.000000 31 C 1.389701 2.373255 2.711773 2.385296 1.380152 32 H 5.177182 5.176765 5.772737 6.335643 6.329959 33 H 3.347844 4.237056 4.659968 4.381765 3.514958 34 H 3.182826 3.590484 4.972413 5.854341 5.615833 35 H 2.706053 3.936670 4.874353 4.943938 4.031747 36 H 7.235537 8.262715 9.533082 9.935308 9.105368 37 H 8.309252 9.146110 10.504754 11.118354 10.448070 38 H 10.029851 10.650176 12.032744 12.826696 12.324602 39 H 8.139403 8.219587 9.518613 10.628954 10.574076 40 H 5.883865 6.142808 7.490317 8.483764 8.304236 41 H 2.140772 1.078111 2.142401 3.396455 3.861472 42 H 3.895581 3.395171 2.139334 1.079616 2.158865 43 H 3.400129 3.862761 3.372132 2.159669 1.079902 44 H 2.888946 4.185150 5.163114 5.223270 4.252068 45 H 3.444751 4.433507 5.670024 6.125426 5.452924 46 H 3.359817 3.616587 4.722385 5.488054 5.324889 47 H 3.997867 4.616528 5.528232 5.915413 5.448931 48 H 2.664355 3.042384 3.799843 4.217502 3.951629 31 32 33 34 35 31 C 0.000000 32 H 5.775083 0.000000 33 H 2.902218 4.150432 0.000000 34 H 4.417797 5.330876 5.207473 0.000000 35 H 2.797101 7.018054 4.409981 3.507388 0.000000 36 H 7.756184 9.309360 8.046104 5.279165 5.197106 37 H 9.072918 9.300428 9.026333 5.700378 6.817906 38 H 10.971935 10.241635 10.818459 7.063452 8.931894 39 H 9.411458 8.363555 9.786841 4.994661 8.045865 40 H 7.099467 7.196196 7.761570 2.742061 5.591192 41 H 3.357712 5.078649 4.930762 3.150383 4.414889 42 H 3.376618 7.025803 5.154803 6.903167 5.941882 43 H 2.128704 7.014527 3.759131 6.533444 4.522078 44 H 2.962258 5.150045 2.559586 3.528097 2.456706 45 H 4.132015 4.664916 3.718690 2.379823 3.252103 46 H 4.351973 7.432505 6.365777 2.576277 3.053674 47 H 4.501093 8.585667 6.689884 3.867050 2.512916 48 H 3.200066 7.615910 5.752976 3.671566 2.478580 36 37 38 39 40 36 H 0.000000 37 H 2.279412 0.000000 38 H 4.693490 2.452769 0.000000 39 H 6.293907 4.941985 4.287719 0.000000 40 H 4.756045 4.283195 4.941568 2.469176 0.000000 41 H 8.187299 8.843083 10.147183 7.398620 5.472406 42 H 10.990371 12.196766 13.897905 11.612090 9.505242 43 H 9.597105 11.068684 13.046822 11.520623 9.212977 44 H 5.527945 6.684924 8.666078 8.017380 5.815074 45 H 4.820475 5.454386 7.177312 6.353838 4.313741 46 H 5.806131 6.818183 8.372338 6.278412 3.954779 47 H 5.431599 6.955802 8.831056 7.476353 5.102301 48 H 6.719258 8.079669 9.864962 7.988146 5.618160 41 42 43 44 45 41 H 0.000000 42 H 4.276028 0.000000 43 H 4.940837 2.519550 0.000000 44 H 4.643381 6.232720 4.704660 0.000000 45 H 4.474894 7.182345 6.118943 1.768569 0.000000 46 H 3.380976 6.440493 6.187862 4.649145 4.321450 47 H 4.729909 6.819671 6.074714 4.773951 4.900820 48 H 3.322675 5.107446 4.707173 4.427836 4.771605 46 47 48 46 H 0.000000 47 H 1.770354 0.000000 48 H 1.767761 1.767753 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392853 0.0703516 0.0656588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8248093204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7849823575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000321 -0.000176 0.000198 Rot= 1.000000 0.000006 -0.000006 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2387 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3333 2866. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965569 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005640 0.000001128 0.000000701 2 9 -0.000000907 0.000000523 0.000005200 3 9 -0.000007177 0.000003828 0.000005795 4 8 -0.000000910 0.000004441 0.000003235 5 7 0.000003189 -0.000020392 0.000002722 6 7 0.000000625 -0.000002504 -0.000005112 7 7 -0.000003175 -0.000011687 -0.000002229 8 7 0.000006695 -0.000000800 0.000001905 9 7 -0.000000080 -0.000001333 -0.000001023 10 6 0.000001213 0.000008677 0.000005432 11 6 0.000000366 0.000013690 0.000001129 12 6 0.000005432 0.000014887 0.000002206 13 6 0.000005196 -0.000017089 0.000004483 14 6 0.000009387 0.000011765 0.000004282 15 6 -0.000006564 -0.000002751 -0.000005473 16 6 -0.000016584 -0.000000745 -0.000000105 17 6 -0.000000075 -0.000003007 0.000003951 18 6 -0.000002971 0.000002362 -0.000002900 19 6 -0.000008763 -0.000004691 -0.000002316 20 6 -0.000002403 0.000000799 -0.000002781 21 6 -0.000000158 -0.000002425 0.000004829 22 6 -0.000008820 0.000002837 -0.000001545 23 6 0.000006742 -0.000003822 0.000000182 24 6 -0.000004357 0.000000446 -0.000003899 25 6 0.000001614 -0.000003092 -0.000001451 26 6 -0.000000287 0.000006840 -0.000002966 27 6 -0.000001144 -0.000000702 0.000001390 28 6 0.000011154 -0.000003071 -0.000014512 29 6 0.000000260 0.000001550 0.000004524 30 6 0.000000190 0.000001977 0.000002546 31 6 0.000004823 0.000001154 -0.000004301 32 1 0.000001822 -0.000003588 0.000002197 33 1 0.000001279 -0.000000360 -0.000000838 34 1 -0.000000647 -0.000001257 -0.000000565 35 1 0.000000867 0.000003726 -0.000002484 36 1 -0.000002419 0.000000239 -0.000000475 37 1 -0.000000976 -0.000000509 -0.000000194 38 1 -0.000001980 -0.000001626 0.000000032 39 1 -0.000000763 -0.000002172 -0.000001760 40 1 -0.000000196 -0.000001566 -0.000000755 41 1 -0.000001197 0.000001220 0.000001548 42 1 0.000002251 0.000001468 -0.000000247 43 1 0.000001836 0.000001970 0.000000734 44 1 0.000001449 -0.000000950 -0.000001728 45 1 -0.000001881 -0.000001276 0.000000710 46 1 0.000001646 0.000002163 0.000000555 47 1 0.000001668 0.000002718 0.000000661 48 1 -0.000000910 0.000001012 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020392 RMS 0.000004825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012344 RMS 0.000002648 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= -1.42D-08 DEPred=-1.67D-08 R= 8.53D-01 Trust test= 8.53D-01 RLast= 2.08D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00111 0.00241 0.00384 0.00553 0.00809 Eigenvalues --- 0.01103 0.01218 0.01362 0.01688 0.01765 Eigenvalues --- 0.01843 0.01873 0.01941 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02229 Eigenvalues --- 0.02248 0.02257 0.02260 0.02264 0.02281 Eigenvalues --- 0.02300 0.02307 0.02314 0.02321 0.02343 Eigenvalues --- 0.02382 0.02486 0.02549 0.02598 0.03775 Eigenvalues --- 0.04560 0.04769 0.05015 0.05350 0.05509 Eigenvalues --- 0.05597 0.05708 0.05957 0.06262 0.06765 Eigenvalues --- 0.07406 0.08168 0.08343 0.09567 0.12774 Eigenvalues --- 0.15463 0.15727 0.15876 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16015 0.16083 0.16232 0.16423 0.17118 Eigenvalues --- 0.19039 0.19724 0.20909 0.22038 0.22363 Eigenvalues --- 0.22667 0.22938 0.23489 0.23560 0.23886 Eigenvalues --- 0.24486 0.24562 0.24798 0.24975 0.24994 Eigenvalues --- 0.25002 0.25349 0.25884 0.26360 0.26926 Eigenvalues --- 0.29437 0.29951 0.30601 0.31056 0.31657 Eigenvalues --- 0.33440 0.34429 0.34819 0.34993 0.35024 Eigenvalues --- 0.35080 0.35180 0.35294 0.35844 0.35950 Eigenvalues --- 0.35974 0.35997 0.36011 0.36060 0.36158 Eigenvalues --- 0.36342 0.36457 0.36499 0.36998 0.37699 Eigenvalues --- 0.39222 0.40292 0.41652 0.42183 0.42916 Eigenvalues --- 0.43713 0.44460 0.46106 0.46345 0.47030 Eigenvalues --- 0.47310 0.47518 0.47843 0.47940 0.48334 Eigenvalues --- 0.48871 0.50136 0.50721 0.51112 0.52783 Eigenvalues --- 0.53233 0.53635 0.54584 0.56669 0.60441 Eigenvalues --- 0.64586 0.69928 1.29153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.38937900D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29339 -0.54258 0.24919 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014828 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27492 -0.00000 -0.00000 -0.00001 -0.00002 3.27491 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56493 0.00000 0.00000 0.00001 0.00001 2.56494 R4 2.53554 -0.00001 -0.00000 -0.00002 -0.00002 2.53552 R5 2.65078 -0.00000 -0.00000 -0.00000 -0.00001 2.65077 R6 1.83447 0.00000 -0.00000 0.00000 0.00000 1.83447 R7 2.54788 -0.00000 0.00000 -0.00000 -0.00000 2.54788 R8 2.54033 0.00001 0.00000 0.00001 0.00001 2.54034 R9 2.72171 -0.00001 -0.00000 -0.00002 -0.00003 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56296 -0.00000 -0.00000 -0.00001 -0.00001 2.56295 R12 2.48765 -0.00001 -0.00000 -0.00001 -0.00001 2.48764 R13 2.45797 0.00000 0.00000 0.00001 0.00001 2.45798 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92445 -0.00000 0.00000 -0.00000 0.00000 2.92445 R19 2.05380 -0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94990 -0.00001 -0.00001 -0.00003 -0.00004 2.94987 R22 2.86650 0.00001 0.00000 0.00002 0.00002 2.86652 R23 2.88938 0.00000 0.00000 0.00001 0.00002 2.88940 R24 2.83319 0.00000 0.00000 0.00001 0.00001 2.83320 R25 2.05987 0.00000 -0.00000 0.00001 0.00001 2.05988 R26 2.05627 0.00000 0.00000 0.00000 0.00001 2.05627 R27 2.05713 -0.00000 -0.00000 -0.00000 -0.00001 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58358 -0.00000 -0.00000 -0.00000 -0.00000 2.58358 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77066 -0.00000 -0.00000 -0.00001 -0.00001 2.77065 R32 2.69801 -0.00000 -0.00000 -0.00000 -0.00000 2.69801 R33 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R34 2.64119 0.00000 -0.00000 0.00000 -0.00000 2.64119 R35 2.61006 -0.00000 -0.00000 -0.00001 -0.00001 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64229 0.00001 0.00000 0.00001 0.00001 2.64230 R38 2.04135 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64002 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00001 2.61245 R41 2.04147 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 0.00000 2.62616 R45 2.61269 0.00001 0.00000 0.00001 0.00001 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62250 0.00000 0.00000 0.00000 0.00001 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60811 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000840 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-6.069111D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900711 8.091091 6.694086 2 9 0 -1.723671 11.016770 3.033625 3 9 0 2.311117 9.211283 -0.086291 4 8 0 1.182489 8.321069 4.470162 5 7 0 1.081460 11.278876 4.989454 6 7 0 2.355024 11.067897 5.378524 7 7 0 2.183528 13.004633 4.225232 8 7 0 -0.474364 7.323263 6.509516 9 7 0 3.564404 4.010847 12.041684 10 6 0 2.971796 12.129563 4.897773 11 6 0 1.001276 12.430635 4.300876 12 6 0 0.044684 10.309874 5.235338 13 6 0 0.064221 9.133229 4.230327 14 6 0 -1.252269 8.309427 4.388226 15 6 0 -1.246011 7.079271 3.480187 16 6 0 -1.420523 7.885708 5.816492 17 6 0 -2.169429 7.369242 8.064649 18 6 0 -0.874032 7.027052 7.792616 19 6 0 2.813702 4.523909 11.323122 20 6 0 0.071489 6.388593 8.713487 21 6 0 -0.191016 6.311987 10.084736 22 6 0 0.701862 5.700159 10.942696 23 6 0 1.886959 5.155025 10.439247 24 6 0 2.162936 5.231781 9.071889 25 6 0 1.260636 5.843281 8.221539 26 6 0 0.183157 9.635547 2.803965 27 6 0 1.216702 9.193246 1.985007 28 6 0 1.305856 9.653707 0.684408 29 6 0 0.399027 10.549091 0.148785 30 6 0 -0.633453 11.001609 0.958183 31 6 0 -0.719230 10.539070 2.255684 32 1 0 4.028128 12.281113 5.044255 33 1 0 0.073767 12.798819 3.894842 34 1 0 1.028591 7.882600 5.322474 35 1 0 -2.084142 8.959647 4.117323 36 1 0 -2.727503 7.221216 8.972698 37 1 0 -1.093575 6.747515 10.489858 38 1 0 0.493959 5.647040 12.001408 39 1 0 3.079387 4.810797 8.684661 40 1 0 1.467085 5.898062 7.163107 41 1 0 1.944610 8.498317 2.371718 42 1 0 0.505908 10.884558 -0.871808 43 1 0 -1.366902 11.708053 0.598769 44 1 0 -0.910147 10.827622 5.197631 45 1 0 0.190013 9.913177 6.237490 46 1 0 -0.387935 6.452549 3.714613 47 1 0 -2.155214 6.497279 3.620356 48 1 0 -1.183006 7.377911 2.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831563 0.000000 3 F 8.625050 5.410469 0.000000 4 O 4.655239 4.216184 4.777818 0.000000 5 N 5.378237 3.429684 5.616955 3.004745 0.000000 6 N 6.181814 4.704990 5.771755 3.121702 1.348278 7 N 7.489167 4.542877 5.744129 4.795607 2.185595 8 N 2.551624 5.223464 7.404606 2.810648 4.514206 9 N 9.329679 12.577434 13.255303 9.032136 10.427043 10 C 7.349988 5.173081 5.813239 4.229550 2.074955 11 C 6.307504 3.321187 5.597065 4.117041 1.344291 12 C 3.965639 2.911069 5.887559 2.415665 1.440253 13 C 3.993367 2.859437 4.867014 1.402729 2.492961 14 C 2.842890 3.063800 5.790714 2.436165 3.824317 15 C 3.753792 3.991425 5.469771 2.901676 5.033059 16 C 1.733006 4.199976 7.108103 2.962738 4.296220 17 C 1.712975 6.230118 9.481890 5.006163 5.942251 18 C 2.538971 6.267993 8.774577 4.116121 5.455243 19 C 8.173572 11.465634 12.344990 8.002646 9.420488 20 C 3.976235 7.543438 9.508922 4.793181 6.229232 21 C 4.690860 8.614069 10.868136 6.119343 7.228491 22 C 6.061829 9.833767 11.685728 6.999561 8.167452 23 C 6.750444 10.111377 11.288050 6.793385 8.237149 24 C 6.282525 9.221304 9.986524 5.628576 7.375854 25 C 4.970168 7.911102 9.025907 4.496484 6.326466 26 C 5.198906 2.365696 3.614110 2.345790 2.878166 27 C 6.351634 3.615334 2.342722 2.633981 3.659897 28 C 7.500214 4.068758 1.341740 4.015356 4.607054 29 C 7.731171 3.612045 2.345438 4.924652 4.942709 30 C 6.819982 2.344411 3.600929 4.776708 4.389641 31 C 5.518231 1.357310 4.053501 3.666058 3.356084 32 H 8.263597 6.222893 6.220490 4.910111 3.112930 33 H 6.232655 2.673608 5.807372 4.648710 2.126934 34 H 4.167038 4.757815 5.715331 0.970760 3.412974 35 H 2.839169 2.352891 6.087035 3.347112 4.020009 36 H 2.445149 7.119445 10.555251 6.063871 6.843905 37 H 4.413482 8.615044 11.380554 6.625200 7.451071 38 H 6.757576 10.685177 12.732570 8.021481 9.012782 39 H 7.105230 9.670454 9.842973 5.803640 7.712478 40 H 4.909888 7.309905 8.015210 3.633718 5.816067 41 H 6.505831 4.498557 2.585431 2.239579 3.915237 42 H 8.755071 4.498990 2.583731 5.963715 5.902638 43 H 7.251750 2.556106 4.497888 5.740971 5.045472 44 H 3.700044 2.319595 6.396008 3.345317 2.052674 45 H 3.616773 3.891640 6.706858 2.577453 2.053633 46 H 4.228017 4.804170 5.416859 2.555083 5.203630 47 H 3.541726 4.577803 6.407274 3.897261 5.934152 48 H 4.647159 3.727138 4.682815 3.259698 5.183517 6 7 8 9 10 6 N 0.000000 7 N 2.260629 0.000000 8 N 4.827718 6.675351 0.000000 9 N 9.780708 11.995497 7.608459 0.000000 10 C 1.318584 1.356255 6.129783 10.830522 0.000000 11 C 2.202502 1.316402 5.756809 11.721032 2.080836 12 C 2.435729 3.585623 3.288280 9.919301 3.463120 13 C 3.210776 4.413532 2.959857 9.975339 4.228178 14 C 4.647840 5.820329 2.465264 10.012670 5.718024 15 C 5.699146 6.886707 3.135570 10.288564 6.730890 16 C 4.957106 6.459465 1.300708 8.866626 6.176310 17 C 6.431640 8.089931 2.300825 7.744189 7.689080 18 C 5.708158 7.603051 1.376161 6.844836 7.014707 19 C 8.852819 11.076997 6.466728 1.158929 9.957714 20 C 6.183235 8.269047 2.455413 5.378758 7.478649 21 C 7.158870 9.206724 3.726280 4.819551 8.411430 22 C 7.906046 10.033693 4.865291 3.500814 9.112131 23 C 7.796926 10.015902 5.071478 2.586652 8.973794 24 C 6.909276 9.160117 4.230296 3.503495 8.102894 25 C 6.047895 8.252707 2.851596 4.822724 7.313879 26 C 3.660190 4.168000 4.417023 11.331617 4.287266 27 C 4.040551 4.525487 5.179548 11.554467 4.492940 28 C 5.013524 4.953428 6.521659 12.881407 5.163106 29 C 5.607608 5.082475 7.185240 13.935900 5.627603 30 C 5.336179 4.756164 6.661293 13.759969 5.458064 31 C 4.413936 4.287671 5.338208 12.519306 4.809779 32 H 2.093539 2.144022 6.855633 10.843264 1.077155 33 H 3.225142 2.145369 6.092510 12.481348 3.138845 34 H 3.450896 5.364051 1.995194 8.158958 4.689681 35 H 5.073613 5.881034 3.315377 10.917518 6.018303 36 H 7.317589 8.950115 3.339807 7.701509 8.554465 37 H 7.528895 9.441211 4.069156 5.620879 8.761569 38 H 8.758529 10.837792 5.823079 3.479422 9.930982 39 H 7.113828 9.371661 4.865480 3.484934 8.241142 40 H 5.540790 7.723196 2.495517 5.635676 6.799080 41 H 3.976439 4.878472 4.934933 10.782828 4.541146 42 H 6.520698 5.769657 8.253951 14.945254 6.396773 43 H 6.091683 5.238121 7.413497 14.645992 6.122369 44 H 3.278994 3.905863 3.767158 10.645708 4.105417 45 H 2.599707 4.192897 2.687573 8.939390 3.800727 46 H 5.620841 7.057121 2.928668 9.535355 6.701950 47 H 6.657624 7.844502 3.443073 10.479272 7.722735 48 H 5.898814 6.796858 4.135710 11.231961 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507173 0.000000 13 C 3.428693 1.547554 0.000000 14 C 4.697920 2.530114 1.561002 0.000000 15 C 5.861819 3.896568 2.549148 1.529005 0.000000 16 C 5.368293 2.891566 2.505333 1.499264 2.477724 17 C 7.059537 4.642695 4.775235 3.904000 4.685518 18 C 6.701324 4.261529 4.243372 3.657515 4.328756 19 C 10.729080 8.843414 8.894562 8.885666 9.193627 20 C 7.539358 5.241630 5.256596 4.914246 5.440612 21 C 8.503673 6.289302 6.503742 6.129131 6.732147 22 C 9.460588 7.365819 7.566271 7.320381 7.834870 23 C 9.560258 7.552954 7.595997 7.511315 7.870625 24 C 8.714099 6.707693 6.562517 6.562944 6.804503 25 C 7.670209 5.508756 5.308950 5.204888 5.503760 26 C 3.274535 2.526948 1.516897 2.515736 3.005718 27 C 3.986270 3.631134 2.524535 3.557024 3.573431 28 C 4.569785 4.767817 3.792901 4.697804 4.577786 29 C 4.598127 5.104489 4.333099 5.071069 5.083703 30 C 3.985981 4.385478 3.832038 4.404086 4.703240 31 C 3.274289 3.084548 2.547430 3.131003 3.707710 32 H 3.120385 4.448609 5.126814 6.639824 7.571130 33 H 1.077356 2.827123 3.680923 4.707063 5.884469 34 H 4.661441 2.620558 1.920123 2.501465 3.035321 35 H 4.647715 2.757711 2.158324 1.090040 2.155045 36 H 7.928919 5.585041 5.825770 4.937397 5.690574 37 H 8.659663 6.449497 6.798077 6.300370 7.019173 38 H 10.274859 8.229433 8.528065 8.252160 8.814192 39 H 9.033164 7.165689 6.900416 7.032995 7.137338 40 H 7.147297 5.020319 4.586451 4.572694 4.724409 41 H 4.480475 3.884814 2.719082 3.784445 3.663667 42 H 5.421476 6.151441 5.412395 6.114773 6.040637 43 H 4.453761 5.044329 4.676114 5.091541 5.453697 44 H 2.650917 1.086825 2.180834 2.667113 4.136732 45 H 3.278143 1.087565 2.157046 2.841121 4.206650 46 H 6.165316 4.168779 2.767029 2.156113 1.088132 47 H 6.755091 4.688667 3.499455 2.165367 1.088583 48 H 5.812172 4.235993 2.803338 2.164786 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.425244 0.000000 18 C 2.222837 1.367169 0.000000 19 C 7.717080 6.598876 5.685911 0.000000 20 C 3.586088 2.530687 1.466166 4.219832 0.000000 21 C 4.712344 3.018718 2.496326 3.709334 1.398249 22 C 5.963145 4.394690 3.763919 2.447072 2.416751 23 C 6.306023 5.195744 4.258193 1.427724 2.792109 24 C 5.521061 4.934841 3.752693 2.447985 2.416778 25 C 4.140576 3.757462 2.478325 3.711142 1.397659 26 C 3.835237 6.192382 5.727873 10.277385 6.743710 27 C 4.831655 7.194089 6.541550 10.561889 7.379026 28 C 6.074311 8.471384 7.885293 11.906749 8.755041 29 C 6.521294 8.908946 8.511967 12.922821 9.527389 30 C 5.825074 8.127433 7.909769 12.699427 9.051055 31 C 4.495720 6.774582 6.558647 11.440377 7.717183 32 H 7.042992 8.465162 7.693492 10.053518 7.989997 33 H 5.483093 7.204133 7.028817 11.452543 8.019373 34 H 2.498444 4.243865 3.233192 7.104590 3.827149 35 H 2.116817 4.256530 4.325167 9.776921 5.690499 36 H 3.480140 1.076062 2.205821 6.595826 2.931690 37 H 4.821071 2.725004 2.720562 4.572261 2.154459 38 H 6.850551 5.055461 4.635705 2.665090 3.396882 39 H 6.158787 5.871978 4.619205 2.667278 3.396723 40 H 3.755314 4.025094 2.674271 4.583383 2.142892 41 H 4.854470 7.114042 6.284544 9.832542 6.941005 42 H 7.578760 9.968709 9.584197 13.946329 10.596240 43 H 6.468218 8.672295 8.596868 13.568388 9.808888 44 H 3.049317 4.665402 4.602129 9.545968 5.747159 45 H 2.623299 3.921362 3.446785 7.860764 4.308979 46 H 2.745556 4.789244 4.146860 8.477001 5.020348 47 H 2.700096 4.529047 4.396571 9.376403 5.559676 48 H 3.427315 5.715091 5.377640 10.154395 6.478247 21 22 23 24 25 21 C 0.000000 22 C 1.381180 0.000000 23 C 2.404624 1.398244 0.000000 24 C 2.780969 2.419511 1.397040 0.000000 25 C 2.408004 2.781619 2.405037 1.382451 0.000000 26 C 8.012220 9.055124 9.015295 7.911987 6.700175 27 C 8.711425 9.628442 9.393116 8.173888 7.079444 28 C 10.088304 11.010351 10.757914 9.520392 8.445694 29 C 10.817778 11.836907 11.713390 10.535984 9.383836 30 C 10.270456 11.383274 11.420402 10.341321 9.107813 31 C 8.912985 10.044837 10.136610 9.106858 7.846129 32 H 8.879081 9.442701 9.190847 8.330298 7.694143 33 H 8.970167 10.022860 10.224700 9.403537 8.276985 34 H 5.160756 6.037937 5.861554 4.729872 3.552076 35 H 6.797356 8.060508 8.379231 7.515476 6.143604 36 H 2.914977 4.237339 5.264330 5.280538 4.285813 37 H 1.080936 2.127348 3.379670 3.861729 3.391935 38 H 2.141256 1.080239 2.150087 3.397058 3.861827 39 H 3.861258 3.397398 2.149174 1.080304 2.142046 40 H 3.384752 3.861350 3.385483 2.138127 1.079769 41 H 8.296480 9.101416 8.733038 7.457226 6.460453 42 H 11.892854 12.903445 12.754404 11.557541 10.424637 43 H 10.976512 12.139662 12.262333 11.233683 9.970263 44 H 6.692676 7.867352 8.214420 7.467741 6.220931 45 H 5.283470 6.336440 6.570722 5.817363 4.652606 46 H 6.374715 7.348396 7.216606 6.057856 4.837497 47 H 6.758744 7.900313 8.039781 7.068742 5.767723 48 H 7.786755 8.873711 8.855986 7.735957 6.465804 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398605 1.382582 0.000000 29 C 2.816229 2.424587 1.382369 0.000000 30 C 2.437189 2.783455 2.377544 1.387773 0.000000 31 C 1.389701 2.373256 2.711780 2.385293 1.380147 32 H 5.177038 5.176682 5.772547 6.335291 6.329570 33 H 3.347875 4.237208 4.660114 4.381782 3.514838 34 H 3.182840 3.590524 4.972460 5.854365 5.615839 35 H 2.705993 3.936612 4.874291 4.943860 4.031659 36 H 7.235620 8.262776 9.533139 9.935360 9.105430 37 H 8.309255 9.146117 10.504764 11.118347 10.448055 38 H 10.029842 10.650174 12.032749 12.826682 12.324580 39 H 8.139345 8.219538 9.518574 10.628901 10.574015 40 H 5.883823 6.142771 7.490287 8.483721 8.304187 41 H 2.140758 1.078109 2.142416 3.396459 3.861471 42 H 3.895576 3.395168 2.139327 1.079617 2.158869 43 H 3.400126 3.862762 3.372137 2.159672 1.079903 44 H 2.888943 4.185167 5.163132 5.223252 4.252028 45 H 3.444738 4.433509 5.670022 6.125390 5.452876 46 H 3.359598 3.616326 4.722127 5.487813 5.324672 47 H 3.997899 4.616538 5.528276 5.915499 5.449028 48 H 2.664434 3.042505 3.799925 4.217526 3.951604 31 32 33 34 35 31 C 0.000000 32 H 5.774795 0.000000 33 H 2.902094 4.150439 0.000000 34 H 4.417796 5.331186 5.207594 0.000000 35 H 2.797010 7.017919 4.409684 3.507354 0.000000 36 H 7.756261 9.309875 8.046204 5.279185 5.197183 37 H 9.072908 9.300921 9.026362 5.700339 6.817914 38 H 10.971915 10.242228 10.818545 7.063406 8.931896 39 H 9.411395 8.364107 9.786962 4.994601 8.045842 40 H 7.099418 7.196653 7.761658 2.742005 5.591182 41 H 3.357705 5.078686 4.930951 3.150423 4.414840 42 H 3.376615 7.025397 5.154812 6.903194 5.941808 43 H 2.128701 7.014065 3.758909 6.533443 4.521990 44 H 2.962223 5.150022 2.559485 3.528094 2.456554 45 H 4.131979 4.664982 3.718662 2.379855 3.252093 46 H 4.351768 7.432477 6.365594 2.576200 3.053659 47 H 4.501162 8.585683 6.689776 3.866903 2.513023 48 H 3.200045 7.616021 5.752902 3.671708 2.478511 36 37 38 39 40 36 H 0.000000 37 H 2.279449 0.000000 38 H 4.693499 2.452772 0.000000 39 H 6.293890 4.941986 4.287721 0.000000 40 H 4.756041 4.283203 4.941573 2.469168 0.000000 41 H 8.187341 8.843081 10.147172 7.398566 5.472364 42 H 10.990419 12.196759 13.897893 11.612040 9.505202 43 H 9.597168 11.068663 13.046795 11.520560 9.212927 44 H 5.528117 6.684953 8.666102 8.017353 5.815057 45 H 4.820779 5.454507 7.177399 6.353850 4.313795 46 H 5.806193 6.818275 8.372428 6.278459 3.954828 47 H 5.431313 6.955556 8.830801 7.476126 5.102078 48 H 6.719160 8.079648 9.864981 7.988250 5.618252 41 42 43 44 45 41 H 0.000000 42 H 4.276035 0.000000 43 H 4.940837 2.519555 0.000000 44 H 4.643392 6.232700 4.704606 0.000000 45 H 4.474890 7.182304 6.118884 1.768579 0.000000 46 H 3.380724 6.440258 6.187664 4.649012 4.321443 47 H 4.729884 6.819775 6.074833 4.773872 4.900800 48 H 3.322851 5.107466 4.707115 4.427779 4.771701 46 47 48 46 H 0.000000 47 H 1.770356 0.000000 48 H 1.767762 1.767759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392864 0.0703506 0.0656583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8262418251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7864146915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000007 -0.000032 0.000028 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2761 412. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965569 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000473 0.000001216 -0.000001023 2 9 0.000000531 0.000002028 0.000000348 3 9 -0.000002078 0.000001443 0.000002382 4 8 -0.000002752 0.000001853 -0.000001833 5 7 0.000005059 -0.000008324 0.000000399 6 7 -0.000003360 0.000002319 0.000004711 7 7 -0.000000922 0.000003402 0.000005494 8 7 0.000003267 -0.000001759 0.000000968 9 7 -0.000000768 -0.000005923 0.000000181 10 6 0.000001970 -0.000004451 -0.000005781 11 6 0.000005390 0.000004881 -0.000001619 12 6 0.000001834 0.000006841 0.000002489 13 6 0.000004279 -0.000007151 0.000002374 14 6 -0.000002525 0.000002707 0.000000922 15 6 -0.000001391 -0.000001005 -0.000002962 16 6 -0.000004239 0.000003130 -0.000000274 17 6 0.000000162 0.000000041 0.000000173 18 6 -0.000001194 0.000001358 -0.000002387 19 6 -0.000005537 0.000003174 -0.000002998 20 6 -0.000001802 -0.000000311 -0.000001057 21 6 -0.000001619 -0.000000638 0.000002449 22 6 -0.000003595 -0.000000945 0.000001388 23 6 0.000000611 -0.000004616 -0.000001360 24 6 -0.000000461 -0.000002405 -0.000001618 25 6 0.000000578 -0.000001969 -0.000001398 26 6 0.000000192 0.000002328 0.000000428 27 6 -0.000001024 0.000001862 0.000000376 28 6 0.000006818 -0.000001777 -0.000004072 29 6 -0.000001876 0.000002216 0.000002884 30 6 0.000000709 0.000002673 -0.000000212 31 6 0.000003205 -0.000000302 -0.000000249 32 1 0.000001384 -0.000002139 0.000001173 33 1 0.000001674 -0.000001306 0.000001258 34 1 0.000000227 -0.000000637 0.000000670 35 1 0.000001224 0.000000501 0.000000266 36 1 -0.000001299 0.000000501 -0.000000899 37 1 -0.000000541 -0.000000901 -0.000000618 38 1 -0.000002040 -0.000001523 -0.000000875 39 1 -0.000001915 -0.000001950 -0.000001356 40 1 -0.000001018 -0.000001113 -0.000000195 41 1 0.000000145 -0.000000735 0.000000522 42 1 0.000001543 0.000001569 -0.000000002 43 1 0.000002069 0.000001800 0.000000446 44 1 0.000002399 -0.000000873 0.000000785 45 1 -0.000001400 0.000000266 0.000000555 46 1 -0.000000360 0.000000783 -0.000000222 47 1 0.000000069 0.000002161 -0.000000461 48 1 -0.000001152 0.000001697 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008324 RMS 0.000002457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004630 RMS 0.000001051 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= -6.66D-09 DEPred=-6.07D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.01D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00141 0.00235 0.00339 0.00536 0.00797 Eigenvalues --- 0.01098 0.01217 0.01374 0.01684 0.01763 Eigenvalues --- 0.01843 0.01884 0.01934 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02216 0.02227 0.02229 Eigenvalues --- 0.02252 0.02257 0.02259 0.02263 0.02281 Eigenvalues --- 0.02298 0.02302 0.02313 0.02321 0.02371 Eigenvalues --- 0.02391 0.02540 0.02588 0.02867 0.03776 Eigenvalues --- 0.04586 0.04983 0.05151 0.05335 0.05533 Eigenvalues --- 0.05660 0.05713 0.05958 0.06413 0.06735 Eigenvalues --- 0.07492 0.08094 0.08236 0.09539 0.12774 Eigenvalues --- 0.15499 0.15716 0.15897 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16020 0.16129 0.16246 0.16482 0.17199 Eigenvalues --- 0.19041 0.19729 0.21048 0.22038 0.22315 Eigenvalues --- 0.22710 0.22954 0.23412 0.23564 0.24160 Eigenvalues --- 0.24515 0.24585 0.24844 0.24986 0.24993 Eigenvalues --- 0.25046 0.25442 0.25889 0.26298 0.26541 Eigenvalues --- 0.29352 0.29905 0.30716 0.30982 0.31663 Eigenvalues --- 0.33485 0.34529 0.34599 0.35002 0.35022 Eigenvalues --- 0.35087 0.35175 0.35347 0.35852 0.35951 Eigenvalues --- 0.35974 0.35998 0.36011 0.36059 0.36162 Eigenvalues --- 0.36387 0.36461 0.36505 0.36959 0.38089 Eigenvalues --- 0.39350 0.40069 0.41697 0.42226 0.42916 Eigenvalues --- 0.43679 0.44369 0.46110 0.46443 0.47017 Eigenvalues --- 0.47323 0.47588 0.47801 0.47978 0.48465 Eigenvalues --- 0.48931 0.50181 0.50275 0.51459 0.52876 Eigenvalues --- 0.53550 0.53644 0.54596 0.56355 0.60449 Eigenvalues --- 0.64632 0.70367 1.29495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.16812385D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45293 -0.48682 0.03389 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27491 -0.00000 -0.00001 -0.00000 -0.00001 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23706 R3 2.56494 0.00000 0.00001 -0.00000 0.00001 2.56495 R4 2.53552 -0.00000 -0.00001 -0.00000 -0.00001 2.53551 R5 2.65077 -0.00000 -0.00000 -0.00000 -0.00001 2.65077 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54788 -0.00000 -0.00000 -0.00001 -0.00001 2.54787 R8 2.54034 0.00000 0.00001 0.00000 0.00001 2.54035 R9 2.72168 -0.00000 -0.00001 0.00000 -0.00001 2.72167 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48764 -0.00000 -0.00000 -0.00000 -0.00001 2.48763 R13 2.45798 0.00000 0.00000 0.00000 0.00001 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60056 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92445 0.00000 0.00000 0.00001 0.00001 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 -0.00002 0.00001 -0.00001 2.94986 R22 2.86652 0.00000 0.00001 0.00000 0.00001 2.86653 R23 2.88940 0.00000 0.00001 0.00000 0.00001 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05988 -0.00000 0.00000 -0.00000 -0.00000 2.05988 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58358 0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69801 -0.00000 -0.00000 -0.00000 -0.00001 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64119 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00001 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 -0.00000 2.62837 R44 2.62616 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00001 -0.00000 0.00001 2.61271 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00001 -0.00001 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00001 0.00001 1.86006 A3 1.91582 -0.00000 0.00000 -0.00001 -0.00000 1.91582 A4 2.12401 0.00000 0.00002 0.00001 0.00002 2.12403 A5 2.24075 -0.00000 -0.00002 0.00000 -0.00001 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00001 -0.00001 -0.00000 1.78457 A8 1.95907 -0.00000 -0.00000 -0.00000 -0.00001 1.95907 A9 2.01355 0.00000 -0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 -0.00001 -0.00000 -0.00001 2.12047 A11 2.14913 -0.00000 0.00001 -0.00000 0.00001 2.14914 A12 1.92778 0.00000 -0.00001 0.00001 0.00000 1.92778 A13 2.13791 -0.00000 0.00001 -0.00001 -0.00001 2.13791 A14 2.21744 0.00000 -0.00000 0.00001 0.00000 2.21744 A15 1.97315 -0.00000 -0.00000 0.00001 0.00000 1.97316 A16 1.88178 0.00000 -0.00001 -0.00000 -0.00001 1.88177 A17 1.88234 0.00000 0.00002 0.00001 0.00003 1.88237 A18 1.92919 -0.00000 -0.00001 -0.00000 -0.00001 1.92917 A19 1.89589 0.00000 -0.00000 0.00000 -0.00000 1.89589 A20 1.89984 -0.00000 0.00000 -0.00001 -0.00001 1.89983 A21 1.91691 0.00000 0.00000 0.00001 0.00001 1.91692 A22 1.92782 0.00000 0.00002 -0.00000 0.00002 1.92784 A23 1.86502 -0.00000 0.00001 -0.00001 0.00001 1.86502 A24 1.90172 0.00000 -0.00001 0.00001 -0.00000 1.90172 A25 1.93892 -0.00000 -0.00001 -0.00000 -0.00002 1.93891 A26 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91346 A27 1.94021 -0.00000 -0.00000 0.00000 -0.00000 1.94021 A28 1.91788 -0.00000 0.00002 -0.00001 0.00001 1.91789 A29 1.87935 0.00000 -0.00001 0.00001 -0.00000 1.87935 A30 1.91647 0.00000 -0.00001 0.00001 -0.00000 1.91647 A31 1.91288 -0.00000 -0.00000 -0.00000 -0.00000 1.91288 A32 1.89621 -0.00000 0.00001 -0.00000 0.00000 1.89621 A33 1.91630 -0.00000 -0.00001 0.00000 -0.00001 1.91629 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92790 -0.00000 0.00001 -0.00000 0.00000 1.92790 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89565 0.00000 -0.00000 0.00000 0.00000 1.89565 A38 1.89507 0.00000 0.00001 -0.00000 0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00001 0.00000 1.98530 A40 2.14692 -0.00000 0.00002 -0.00001 0.00001 2.14693 A41 2.15095 -0.00000 -0.00002 0.00000 -0.00002 2.15093 A42 1.92919 0.00000 -0.00001 0.00000 -0.00000 1.92918 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00001 -0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00001 -0.00000 0.00000 1.98977 A46 2.08524 0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 -0.00000 -0.00000 -0.00000 2.20813 A48 2.11617 -0.00000 -0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09698 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A56 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09093 0.00000 -0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A64 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08049 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A66 2.10206 -0.00000 0.00001 -0.00001 -0.00000 2.10206 A67 2.13574 0.00000 -0.00001 0.00001 0.00000 2.13574 A68 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A70 2.08919 -0.00000 -0.00001 -0.00000 -0.00001 2.08918 A71 2.10431 -0.00000 0.00001 -0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13875 -0.00000 -0.00000 -0.00000 -0.00001 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00001 2.06380 A76 2.09741 -0.00000 -0.00000 -0.00000 -0.00001 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07747 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08279 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07512 A82 2.05654 -0.00000 0.00000 -0.00001 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14018 0.00000 0.00001 0.00001 0.00001 3.14019 A85 3.14293 0.00000 -0.00006 0.00012 0.00005 3.14298 D1 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 -0.00006 D2 3.13461 -0.00000 -0.00002 -0.00001 -0.00003 3.13458 D3 0.00570 0.00000 0.00001 0.00002 0.00003 0.00573 D4 -3.11532 0.00000 0.00001 0.00001 0.00003 -3.11529 D5 1.20140 0.00000 0.00006 -0.00002 0.00004 1.20144 D6 -0.89665 -0.00000 0.00006 -0.00003 0.00003 -0.89662 D7 -2.97695 -0.00000 0.00005 -0.00002 0.00003 -2.97692 D8 0.00640 -0.00000 0.00002 -0.00009 -0.00007 0.00633 D9 3.07662 -0.00000 0.00003 -0.00006 -0.00003 3.07660 D10 -0.00844 -0.00000 0.00001 0.00000 0.00001 -0.00842 D11 -3.13929 0.00000 -0.00002 0.00004 0.00002 -3.13928 D12 -3.07255 -0.00000 -0.00000 -0.00004 -0.00004 -3.07259 D13 0.07978 -0.00000 -0.00004 -0.00000 -0.00004 0.07974 D14 -1.37899 -0.00000 0.00004 0.00000 0.00004 -1.37894 D15 2.76628 0.00000 0.00006 0.00000 0.00006 2.76635 D16 0.71740 0.00000 0.00005 0.00001 0.00006 0.71746 D17 1.67689 0.00000 0.00005 0.00005 0.00010 1.67699 D18 -0.46102 0.00000 0.00007 0.00005 0.00012 -0.46090 D19 -2.50991 0.00000 0.00006 0.00006 0.00012 -2.50979 D20 -0.00255 0.00000 -0.00005 0.00016 0.00012 -0.00244 D21 3.13089 0.00000 0.00000 0.00001 0.00001 3.13089 D22 -0.00227 -0.00000 0.00005 -0.00016 -0.00011 -0.00238 D23 -3.13556 -0.00000 0.00001 -0.00000 0.00000 -3.13556 D24 0.00629 0.00000 -0.00004 0.00009 0.00005 0.00635 D25 3.13654 0.00000 -0.00000 0.00005 0.00005 3.13659 D26 -0.00567 -0.00000 0.00001 0.00000 0.00001 -0.00565 D27 -3.14029 0.00000 0.00001 0.00000 0.00002 -3.14028 D28 0.01031 0.00000 -0.00000 0.00001 0.00001 0.01032 D29 -3.14093 -0.00000 -0.00001 -0.00000 -0.00001 -3.14093 D30 1.23161 0.00000 0.00006 0.00001 0.00007 1.23168 D31 -2.93775 0.00000 0.00008 0.00001 0.00009 -2.93766 D32 -0.82792 0.00000 0.00005 0.00002 0.00007 -0.82785 D33 -2.94032 -0.00000 0.00004 0.00001 0.00005 -2.94027 D34 -0.82650 0.00000 0.00006 0.00001 0.00007 -0.82643 D35 1.28333 0.00000 0.00003 0.00002 0.00005 1.28338 D36 -0.85700 -0.00000 0.00004 -0.00000 0.00003 -0.85697 D37 1.25682 -0.00000 0.00006 0.00000 0.00006 1.25688 D38 -2.91654 -0.00000 0.00003 0.00001 0.00003 -2.91650 D39 -0.97026 0.00000 -0.00002 0.00000 -0.00002 -0.97028 D40 1.15494 0.00000 -0.00002 0.00000 -0.00002 1.15492 D41 -3.06576 0.00000 -0.00001 -0.00000 -0.00002 -3.06578 D42 -3.07741 -0.00000 -0.00003 -0.00001 -0.00004 -3.07744 D43 -0.95220 -0.00000 -0.00003 -0.00001 -0.00004 -0.95224 D44 1.11028 -0.00000 -0.00002 -0.00001 -0.00003 1.11025 D45 1.08043 -0.00000 0.00000 -0.00001 -0.00001 1.08042 D46 -3.07755 0.00000 -0.00000 -0.00001 -0.00001 -3.07756 D47 -1.01507 0.00000 0.00001 -0.00001 -0.00000 -1.01507 D48 0.07562 0.00000 0.00002 0.00000 0.00002 0.07564 D49 -3.07068 0.00000 0.00002 0.00000 0.00002 -3.07066 D50 2.16633 0.00000 0.00002 -0.00000 0.00002 2.16635 D51 -0.97997 0.00000 0.00002 0.00000 0.00002 -0.97995 D52 -2.01396 0.00000 -0.00001 0.00001 0.00000 -2.01396 D53 1.12293 0.00000 -0.00001 0.00001 -0.00000 1.12293 D54 1.01682 -0.00000 -0.00010 -0.00002 -0.00011 1.01671 D55 3.11244 -0.00000 -0.00010 -0.00002 -0.00012 3.11232 D56 -1.07336 -0.00000 -0.00009 -0.00002 -0.00011 -1.07347 D57 -1.10920 0.00000 -0.00011 -0.00001 -0.00012 -1.10932 D58 0.98642 0.00000 -0.00012 -0.00001 -0.00012 0.98629 D59 3.08380 -0.00000 -0.00010 -0.00001 -0.00012 3.08368 D60 3.09232 -0.00000 -0.00011 -0.00001 -0.00012 3.09220 D61 -1.09525 -0.00000 -0.00011 -0.00001 -0.00012 -1.09537 D62 1.00214 -0.00000 -0.00010 -0.00001 -0.00012 1.00202 D63 2.29710 0.00000 0.00004 0.00001 0.00005 2.29714 D64 -0.85210 0.00000 0.00004 0.00001 0.00005 -0.85206 D65 -1.84679 0.00000 0.00004 0.00001 0.00005 -1.84674 D66 1.28720 0.00000 0.00004 0.00001 0.00005 1.28725 D67 0.24507 0.00000 0.00003 0.00001 0.00004 0.24512 D68 -2.90413 0.00000 0.00003 0.00001 0.00004 -2.90409 D69 -0.01015 -0.00000 -0.00001 -0.00002 -0.00003 -0.01018 D70 -3.14129 0.00000 -0.00001 -0.00000 -0.00001 -3.14130 D71 3.10881 -0.00000 -0.00001 -0.00002 -0.00003 3.10878 D72 -0.02234 -0.00000 -0.00001 -0.00000 -0.00001 -0.02234 D73 2.91615 0.00000 -0.00006 -0.00002 -0.00007 2.91607 D74 -0.22532 -0.00000 -0.00006 -0.00002 -0.00008 -0.22539 D75 -0.23641 -0.00000 -0.00006 -0.00004 -0.00010 -0.23650 D76 2.90531 -0.00000 -0.00006 -0.00004 -0.00010 2.90521 D77 3.13365 -0.00000 -0.00000 -0.00000 -0.00001 3.13364 D78 -0.02484 -0.00000 -0.00001 -0.00000 -0.00001 -0.02486 D79 -0.00807 -0.00000 -0.00000 -0.00000 -0.00001 -0.00807 D80 3.11662 0.00000 -0.00001 0.00000 -0.00001 3.11661 D81 -3.13667 0.00000 0.00000 0.00000 0.00001 -3.13666 D82 -0.00231 0.00000 0.00000 0.00000 0.00001 -0.00230 D83 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D84 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D85 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 -0.00000 0.00001 0.00000 0.00001 -3.11947 D88 0.01368 -0.00000 0.00001 -0.00000 0.00001 0.01369 D89 3.13958 -0.00000 0.00000 -0.00000 0.00000 3.13958 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 0.00001 -0.00000 0.00000 0.00638 D92 -3.13285 -0.00000 0.00000 -0.00000 0.00000 -3.13285 D93 3.14063 0.00000 -0.00001 0.00000 -0.00000 3.14063 D94 0.00152 0.00000 -0.00001 0.00000 -0.00000 0.00152 D95 -0.00333 0.00000 -0.00000 0.00000 -0.00000 -0.00334 D96 3.14074 0.00000 -0.00000 0.00000 -0.00000 3.14074 D97 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 -0.00000 0.00000 -3.13371 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01350 0.00000 -0.00001 0.00001 -0.00000 -0.01350 D103 -0.00321 0.00000 0.00001 -0.00000 0.00001 -0.00321 D104 3.13256 0.00000 -0.00000 0.00001 0.00000 3.13256 D105 0.03044 -0.00000 -0.00001 0.00000 -0.00001 0.03043 D106 -3.13423 -0.00000 -0.00001 0.00000 -0.00001 -3.13423 D107 -3.11571 -0.00000 -0.00002 0.00000 -0.00002 -3.11572 D108 0.00281 -0.00000 -0.00002 0.00000 -0.00001 0.00280 D109 -3.14046 0.00000 -0.00000 0.00001 0.00000 -3.14046 D110 -0.00073 0.00000 0.00001 -0.00000 0.00000 -0.00073 D111 0.00701 -0.00000 0.00001 -0.00000 0.00001 0.00701 D112 -3.13645 -0.00000 0.00002 -0.00001 0.00001 -3.13644 D113 -3.13829 -0.00000 -0.00001 -0.00000 -0.00001 -3.13830 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00001 -0.00331 D115 0.00517 0.00000 -0.00001 0.00001 -0.00001 0.00516 D116 3.14016 0.00000 -0.00001 0.00000 -0.00001 3.14015 D117 -0.00549 -0.00000 0.00001 -0.00001 0.00000 -0.00549 D118 3.13187 -0.00000 0.00001 -0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00302 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12035 0.00000 0.00001 0.00000 0.00001 3.12036 D122 0.00160 0.00000 0.00001 0.00000 0.00001 0.00161 D123 -0.01711 0.00000 0.00001 -0.00000 0.00001 -0.01710 D124 -3.13586 0.00000 0.00001 -0.00000 0.00001 -3.13585 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000620 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-1.453659D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900720 8.091067 6.694099 2 9 0 -1.723600 11.016789 3.033648 3 9 0 2.311145 9.211197 -0.086265 4 8 0 1.182514 8.321052 4.470214 5 7 0 1.081449 11.278922 4.989405 6 7 0 2.355053 11.068004 5.378366 7 7 0 2.183354 13.004783 4.225174 8 7 0 -0.474355 7.323287 6.509538 9 7 0 3.564352 4.010738 12.041667 10 6 0 2.971740 12.129687 4.897541 11 6 0 1.001144 12.430716 4.300890 12 6 0 0.044725 10.309889 5.235356 13 6 0 0.064258 9.133219 4.230364 14 6 0 -1.252253 8.309455 4.388255 15 6 0 -1.246029 7.079303 3.480202 16 6 0 -1.420525 7.885723 5.816515 17 6 0 -2.169448 7.369173 8.064645 18 6 0 -0.874034 7.027037 7.792623 19 6 0 2.813672 4.523856 11.323122 20 6 0 0.071486 6.388575 8.713492 21 6 0 -0.191000 6.312011 10.084749 22 6 0 0.701867 5.700170 10.942707 23 6 0 1.886941 5.154985 10.439249 24 6 0 2.162901 5.231702 9.071884 25 6 0 1.260609 5.843213 8.221536 26 6 0 0.183205 9.635531 2.803996 27 6 0 1.216736 9.193199 1.985038 28 6 0 1.305905 9.653653 0.684433 29 6 0 0.399100 10.549066 0.148817 30 6 0 -0.633369 11.001613 0.958213 31 6 0 -0.719160 10.539074 2.255711 32 1 0 4.028080 12.281274 5.043928 33 1 0 0.073576 12.798867 3.894961 34 1 0 1.028598 7.882568 5.322516 35 1 0 -2.084105 8.959700 4.117353 36 1 0 -2.727540 7.221088 8.972673 37 1 0 -1.093536 6.747585 10.489874 38 1 0 0.493980 5.647082 12.001424 39 1 0 3.079332 4.810680 8.684650 40 1 0 1.467045 5.897963 7.163099 41 1 0 1.944621 8.498252 2.371757 42 1 0 0.505993 10.884532 -0.871777 43 1 0 -1.366797 11.708077 0.598796 44 1 0 -0.910124 10.827603 5.197659 45 1 0 0.190081 9.913213 6.237513 46 1 0 -0.387903 6.452619 3.714553 47 1 0 -2.155193 6.497272 3.620451 48 1 0 -1.183130 7.377951 2.435347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831600 0.000000 3 F 8.625054 5.410471 0.000000 4 O 4.655250 4.216185 4.777831 0.000000 5 N 5.378296 3.429577 5.616944 3.004790 0.000000 6 N 6.181946 4.704863 5.771642 3.121751 1.348274 7 N 7.489192 4.542702 5.744226 4.795733 2.185598 8 N 2.551625 5.223445 7.404582 2.810621 4.514242 9 N 9.329669 12.577424 13.255265 9.032102 10.427162 10 C 7.350093 5.172897 5.813114 4.229615 2.074956 11 C 6.307498 3.321042 5.597190 4.117147 1.344296 12 C 3.965696 2.911047 5.887566 2.415673 1.440248 13 C 3.993390 2.859441 4.867018 1.402725 2.492963 14 C 2.842895 3.063786 5.790706 2.436173 3.824301 15 C 3.753772 3.991401 5.469748 2.901704 5.033056 16 C 1.733002 4.199974 7.108098 2.962744 4.296253 17 C 1.712976 6.230154 9.481883 5.006162 5.942354 18 C 2.538970 6.267992 8.774554 4.116098 5.455316 19 C 8.173562 11.465618 12.344950 8.002607 9.420588 20 C 3.976234 7.543430 9.508890 4.793148 6.229314 21 C 4.690856 8.614048 10.868097 6.119297 7.228546 22 C 6.061822 9.833745 11.685688 6.999515 8.167519 23 C 6.750438 10.111363 11.288013 6.793348 8.237246 24 C 6.282522 9.221302 9.986493 5.628553 7.375977 25 C 4.970168 7.911104 9.025879 4.496465 6.326587 26 C 5.198929 2.365697 3.614111 2.345795 2.878122 27 C 6.351645 3.615335 2.342723 2.633992 3.659886 28 C 7.500230 4.068766 1.341734 4.015369 4.607023 29 C 7.731189 3.612046 2.345438 4.924658 4.942629 30 C 6.820011 2.344412 3.600929 4.776713 4.389534 31 C 5.518263 1.357313 4.053500 3.666061 3.355987 32 H 8.263726 6.222699 6.220299 4.910168 3.112927 33 H 6.232575 2.673482 5.807603 4.648816 2.126935 34 H 4.167043 4.757820 5.715338 0.970761 3.413060 35 H 2.839191 2.352869 6.087025 3.347115 4.019950 36 H 2.445149 7.119498 10.555247 6.063875 6.844037 37 H 4.413475 8.615009 11.380507 6.625142 7.451090 38 H 6.757570 10.685149 12.732526 8.021429 9.012833 39 H 7.105227 9.670459 9.842947 5.803629 7.712621 40 H 4.909891 7.309922 8.015192 3.633724 5.816214 41 H 6.505825 4.498553 2.585441 2.239582 3.915261 42 H 8.755091 4.498991 2.583729 5.963721 5.902554 43 H 7.251786 2.556109 4.497887 5.740976 5.045348 44 H 3.700058 2.319586 6.396030 3.345311 2.052662 45 H 3.616868 3.891633 6.706855 2.577449 2.053649 46 H 4.228056 4.804099 5.416717 2.555049 5.203599 47 H 3.541653 4.577843 6.407286 3.897251 5.934144 48 H 4.647108 3.727092 4.682871 3.259815 5.183541 6 7 8 9 10 6 N 0.000000 7 N 2.260629 0.000000 8 N 4.827837 6.675412 0.000000 9 N 9.780951 11.995732 7.608456 0.000000 10 C 1.318585 1.356253 6.129893 10.830839 0.000000 11 C 2.202500 1.316399 5.756826 11.721165 2.080832 12 C 2.435735 3.585618 3.288278 9.919323 3.463121 13 C 3.210770 4.413571 2.959829 9.975316 4.228168 14 C 4.647856 5.820317 2.465257 10.012660 5.718012 15 C 5.699172 6.886724 3.135584 10.288564 6.730885 16 C 4.957205 6.459496 1.300711 8.866624 6.176386 17 C 6.431840 8.090026 2.300827 7.744176 7.689270 18 C 5.708332 7.603141 1.376159 6.844831 7.014878 19 C 8.853041 11.077197 6.466725 1.158930 9.957999 20 C 6.183430 8.269172 2.455411 5.378752 7.478859 21 C 7.159044 9.206812 3.726273 4.819549 8.411624 22 C 7.906235 10.033814 4.865285 3.500816 9.112357 23 C 7.797144 10.016083 5.071477 2.586650 8.974062 24 C 6.909517 9.160339 4.230303 3.503489 8.103182 25 C 6.048129 8.252906 2.851606 4.822717 7.314142 26 C 3.660093 4.167997 4.417001 11.331594 4.287152 27 C 4.040462 4.525565 5.179523 11.554437 4.492847 28 C 5.013392 4.953467 6.521639 12.881376 5.162947 29 C 5.607427 5.082401 7.185217 13.935870 5.627364 30 C 5.335993 4.756012 6.661274 13.759948 5.457808 31 C 4.413788 4.287551 5.338188 12.519289 4.809580 32 H 2.093536 2.144024 6.855769 10.843670 1.077155 33 H 3.225138 2.145368 6.092472 12.481409 3.138841 34 H 3.451030 5.364206 1.995165 8.158928 4.689822 35 H 5.073581 5.880946 3.315372 10.917512 6.018229 36 H 7.317824 8.950237 3.339808 7.701493 8.554697 37 H 7.529031 9.441239 4.069139 5.620882 8.761717 38 H 8.758703 10.837888 5.823070 3.479429 9.931194 39 H 7.114085 9.371928 4.865491 3.484927 8.241459 40 H 5.541043 7.723431 2.495541 5.635668 6.799357 41 H 3.976403 4.878624 4.934898 10.782786 4.541132 42 H 6.520503 5.769568 8.253930 14.945222 6.396510 43 H 6.091482 5.237904 7.413482 14.645975 6.122081 44 H 3.278997 3.905822 3.767114 10.645705 4.105406 45 H 2.599765 4.192905 2.687599 8.939414 3.800778 46 H 5.620841 7.057120 2.928733 9.535405 6.701922 47 H 6.657641 7.844513 3.443013 10.479167 7.722727 48 H 5.898863 6.796906 4.135744 11.232012 6.775274 11 12 13 14 15 11 C 0.000000 12 C 2.507164 0.000000 13 C 3.428734 1.547560 0.000000 14 C 4.697895 2.530112 1.560999 0.000000 15 C 5.861820 3.896575 2.549150 1.529011 0.000000 16 C 5.368292 2.891589 2.505335 1.499264 2.477725 17 C 7.059584 4.642763 4.775250 3.904001 4.685493 18 C 6.701360 4.261555 4.243358 3.657508 4.328751 19 C 10.729186 8.843423 8.894533 8.885656 9.193632 20 C 7.539416 5.241646 5.256573 4.914238 5.440614 21 C 8.503693 6.289294 6.503707 6.129118 6.732152 22 C 9.460631 7.365813 7.566235 7.320368 7.834876 23 C 9.560352 7.552966 7.595970 7.511307 7.870631 24 C 8.714233 6.707727 6.562503 6.562942 6.804509 25 C 7.670331 5.508796 5.308940 5.204888 5.503762 26 C 3.274565 2.526944 1.516902 2.515730 3.005706 27 C 3.986373 3.631139 2.524538 3.557016 3.573414 28 C 4.569871 4.767821 3.792910 4.697802 4.577769 29 C 4.598127 5.104475 4.333102 5.071062 5.083683 30 C 3.985907 4.385458 3.832043 4.404080 4.703222 31 C 3.274219 3.084531 2.547435 3.130996 3.707692 32 H 3.120382 4.448609 5.126795 6.639817 7.571128 33 H 1.077356 2.827102 3.680973 4.707015 5.884454 34 H 4.661558 2.620590 1.920124 2.501471 3.035339 35 H 4.647622 2.757690 2.158320 1.090039 2.155047 36 H 7.928988 5.585130 5.825794 4.937398 5.690537 37 H 8.659629 6.449466 6.798029 6.300347 7.019173 38 H 10.274878 8.229415 8.528023 8.252145 8.814199 39 H 9.033337 7.165736 6.900412 7.032998 7.137344 40 H 7.147458 5.020386 4.586461 4.572704 4.724411 41 H 4.480622 3.884821 2.719075 3.784430 3.663648 42 H 5.421470 6.151427 5.412399 6.114768 6.040618 43 H 4.453634 5.044305 4.676121 5.091538 5.453681 44 H 2.650869 1.086823 2.180830 2.667069 4.136695 45 H 3.278132 1.087566 2.157051 2.841147 4.206687 46 H 6.165296 4.168757 2.766970 2.156111 1.088133 47 H 6.755088 4.688668 3.499453 2.165371 1.088581 48 H 5.812205 4.236028 2.803395 2.164793 1.088517 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717077 6.598862 5.685905 0.000000 20 C 3.586087 2.530684 1.466166 4.219826 0.000000 21 C 4.712337 3.018720 2.496325 3.709329 1.398251 22 C 5.963139 4.394686 3.763917 2.447070 2.416750 23 C 6.306022 5.195735 4.258190 1.427721 2.792106 24 C 5.521068 4.934831 3.752693 2.447983 2.416778 25 C 4.140585 3.757454 2.478327 3.711138 1.397660 26 C 3.835238 6.192398 5.727861 10.277358 6.743690 27 C 4.831652 7.194091 6.541531 10.561855 7.378998 28 C 6.074312 8.471391 7.885278 11.906715 8.755017 29 C 6.521291 8.908956 8.511953 12.922787 9.527365 30 C 5.825074 8.127456 7.909762 12.699400 9.051039 31 C 4.495722 6.774609 6.558642 11.440353 7.717169 32 H 7.043086 8.465390 7.693702 10.053885 7.990260 33 H 5.483038 7.204097 7.028781 11.452577 8.019358 34 H 2.498449 4.243860 3.233167 7.104555 3.827114 35 H 2.116818 4.256545 4.325167 9.776914 5.690497 36 H 3.480138 1.076062 2.205824 6.595810 2.931689 37 H 4.821054 2.725013 2.720558 4.572259 2.154460 38 H 6.850543 5.055460 4.635703 2.665089 3.396882 39 H 6.158799 5.871966 4.619205 2.667279 3.396723 40 H 3.755334 4.025087 2.674277 4.583379 2.142896 41 H 4.854458 7.114025 6.284511 9.832497 6.940964 42 H 7.578758 9.968720 9.584183 13.946295 10.596217 43 H 6.468221 8.672327 8.596866 13.568365 9.808877 44 H 3.049287 4.665431 4.602112 9.545950 5.747139 45 H 2.623358 3.921470 3.446841 7.860777 4.309015 46 H 2.745604 4.789288 4.146919 8.477059 5.020412 47 H 2.700043 4.528938 4.396481 9.376307 5.559585 48 H 3.427315 5.715059 5.377647 10.154449 6.478274 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780973 2.419516 1.397041 0.000000 25 C 2.408009 2.781623 2.405036 1.382450 0.000000 26 C 8.012190 9.055092 9.015270 7.911974 6.700165 27 C 8.711389 9.628405 9.393084 8.173866 7.079424 28 C 10.088273 11.010316 10.757882 9.520369 8.445674 29 C 10.817745 11.836872 11.713359 10.535962 9.383818 30 C 10.270430 11.383245 11.420379 10.341308 9.107805 31 C 8.912960 10.044810 10.136590 9.106848 7.846124 32 H 8.879337 9.442998 9.191189 8.330654 7.694461 33 H 8.970106 10.022823 10.224722 9.403606 8.277042 34 H 5.160711 6.037894 5.861520 4.729851 3.552057 35 H 6.797347 8.060499 8.379226 7.515478 6.143608 36 H 2.914991 4.237342 5.264320 5.280522 4.285800 37 H 1.080935 2.127348 3.379671 3.861732 3.391938 38 H 2.141254 1.080239 2.150091 3.397063 3.861831 39 H 3.861263 3.397404 2.149177 1.080304 2.142045 40 H 3.384758 3.861354 3.385482 2.138126 1.079769 41 H 8.296432 9.101367 8.732993 7.457191 6.460419 42 H 11.892822 12.903410 12.754372 11.557518 10.424619 43 H 10.976491 12.139638 12.262314 11.233674 9.970259 44 H 6.692635 7.867316 8.214403 7.467744 6.220937 45 H 5.283475 6.336443 6.570742 5.817407 4.652663 46 H 6.374790 7.348469 7.216669 6.057907 4.837547 47 H 6.758663 7.900228 8.039688 7.068644 5.767623 48 H 7.786777 8.873744 8.856035 7.736015 6.465853 26 27 28 29 30 26 C 0.000000 27 C 1.390876 0.000000 28 C 2.398610 1.382585 0.000000 29 C 2.816227 2.424585 1.382370 0.000000 30 C 2.437189 2.783455 2.377549 1.387773 0.000000 31 C 1.389701 2.373255 2.711784 2.385290 1.380146 32 H 5.176902 5.176550 5.772332 6.334994 6.329274 33 H 3.347973 4.237389 4.660311 4.381914 3.514880 34 H 3.182847 3.590531 4.972470 5.854370 5.615846 35 H 2.705984 3.936603 4.874288 4.943852 4.031651 36 H 7.235644 8.262783 9.533151 9.935379 9.105465 37 H 8.309213 9.146072 10.504724 11.118304 10.448018 38 H 10.029805 10.650132 12.032710 12.826642 12.324546 39 H 8.139339 8.219522 9.518556 10.628884 10.574008 40 H 5.883828 6.142764 7.490279 8.483715 8.304191 41 H 2.140752 1.078110 2.142422 3.396460 3.861471 42 H 3.895574 3.395166 2.139325 1.079618 2.158869 43 H 3.400127 3.862761 3.372141 2.159671 1.079902 44 H 2.888949 4.185182 5.163153 5.223261 4.252032 45 H 3.444734 4.433507 5.670020 6.125375 5.452861 46 H 3.359495 3.616195 4.721994 5.487688 5.324567 47 H 3.997922 4.616547 5.528304 5.915547 5.449088 48 H 2.664478 3.042575 3.799976 4.217540 3.951593 31 32 33 34 35 31 C 0.000000 32 H 5.774574 0.000000 33 H 2.902109 4.150438 0.000000 34 H 4.417802 5.331334 5.207685 0.000000 35 H 2.796999 7.017849 4.409564 3.507357 0.000000 36 H 7.756300 9.310152 8.046181 5.279183 5.197202 37 H 9.072871 9.301129 9.026242 5.700283 6.817896 38 H 10.971883 10.242515 10.818480 7.063358 8.931883 39 H 9.411392 8.364494 9.787075 4.994592 8.045848 40 H 7.099426 7.196975 7.761763 2.742013 5.591196 41 H 3.357700 5.078637 4.931151 3.150419 4.414824 42 H 3.376614 7.025065 5.154944 6.903200 5.941801 43 H 2.128702 7.013734 3.758883 6.533451 4.521985 44 H 2.962225 5.150015 2.559409 3.528096 2.456492 45 H 4.131969 4.665040 3.718619 2.379884 3.252105 46 H 4.351673 7.432453 6.365562 2.576194 3.053654 47 H 4.501208 8.585677 6.689759 3.866859 2.513070 48 H 3.200036 7.616035 5.752922 3.671801 2.478473 36 37 38 39 40 36 H 0.000000 37 H 2.279490 0.000000 38 H 4.693509 2.452773 0.000000 39 H 6.293870 4.941990 4.287727 0.000000 40 H 4.756024 4.283207 4.941577 2.469165 0.000000 41 H 8.187327 8.843023 10.147118 7.398538 5.472343 42 H 10.990439 12.196718 13.897853 11.612022 9.505194 43 H 9.597214 11.068631 13.046765 11.520556 9.212935 44 H 5.528171 6.684888 8.666055 8.017370 5.815086 45 H 4.820907 5.454489 7.177388 6.353904 4.313882 46 H 5.806227 6.818350 8.372505 6.278499 3.954864 47 H 5.431185 6.955483 8.830722 7.476026 5.101973 48 H 6.719110 8.079653 9.865010 7.988320 5.618312 41 42 43 44 45 41 H 0.000000 42 H 4.276038 0.000000 43 H 4.940837 2.519554 0.000000 44 H 4.643400 6.232710 4.704608 0.000000 45 H 4.474884 7.182288 6.118867 1.768574 0.000000 46 H 3.380589 6.440133 6.187569 4.648957 4.321470 47 H 4.729866 6.819830 6.074905 4.773840 4.900814 48 H 3.322942 5.107476 4.707085 4.427753 4.771763 46 47 48 46 H 0.000000 47 H 1.770357 0.000000 48 H 1.767765 1.767760 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392863 0.0703500 0.0656583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8258419152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7860147558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000046 -0.000006 -0.000000 Rot= 1.000000 0.000000 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965569 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001762 -0.000001199 -0.000001502 2 9 0.000001173 0.000002015 -0.000000556 3 9 0.000000783 0.000000386 0.000000340 4 8 -0.000001876 0.000000440 -0.000002352 5 7 0.000003866 0.000001819 0.000003039 6 7 0.000001396 -0.000005609 -0.000006772 7 7 0.000002736 -0.000002416 -0.000005719 8 7 -0.000000259 -0.000001009 0.000000274 9 7 -0.000000912 -0.000003580 0.000000083 10 6 -0.000000849 0.000001896 0.000010983 11 6 0.000002357 0.000002955 0.000002240 12 6 0.000000047 0.000001552 0.000001886 13 6 0.000002942 -0.000000926 0.000000452 14 6 -0.000003766 -0.000000253 -0.000000303 15 6 0.000000530 0.000000985 -0.000000876 16 6 0.000002017 0.000003980 -0.000000435 17 6 0.000000394 0.000002576 0.000000263 18 6 -0.000001431 -0.000001300 -0.000001244 19 6 -0.000004143 -0.000001868 -0.000002072 20 6 -0.000001360 -0.000000966 -0.000000429 21 6 -0.000001911 -0.000000327 -0.000000343 22 6 -0.000000975 -0.000002086 0.000001079 23 6 -0.000001715 -0.000001717 -0.000001329 24 6 0.000000081 -0.000002555 -0.000000524 25 6 -0.000001432 -0.000000919 -0.000000893 26 6 0.000000494 0.000000708 0.000001148 27 6 -0.000000021 0.000001772 -0.000000457 28 6 0.000001996 -0.000000279 0.000001167 29 6 -0.000000637 0.000001897 0.000001178 30 6 0.000001327 0.000002150 -0.000000618 31 6 0.000001691 0.000000031 0.000001176 32 1 0.000001522 -0.000001654 0.000000769 33 1 0.000001704 -0.000000393 0.000001647 34 1 -0.000000533 0.000000343 0.000000406 35 1 0.000000932 0.000000443 0.000000494 36 1 -0.000000613 0.000000930 -0.000000509 37 1 -0.000000759 -0.000000781 -0.000000716 38 1 -0.000001705 -0.000001568 -0.000000993 39 1 -0.000002151 -0.000001885 -0.000000888 40 1 -0.000001370 -0.000000951 -0.000000335 41 1 0.000000415 -0.000000726 -0.000000104 42 1 0.000001227 0.000001550 0.000000419 43 1 0.000001920 0.000001846 0.000000535 44 1 0.000001542 0.000000012 0.000001167 45 1 0.000000040 0.000000610 0.000000427 46 1 -0.000001123 0.000000520 -0.000000512 47 1 -0.000000963 0.000001700 -0.000000728 48 1 -0.000000868 0.000001849 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010983 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004528 RMS 0.000000823 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= -5.10D-10 DEPred=-1.45D-09 R= 3.51D-01 Trust test= 3.51D-01 RLast= 5.63D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00203 0.00329 0.00534 0.00770 Eigenvalues --- 0.01085 0.01212 0.01368 0.01689 0.01748 Eigenvalues --- 0.01844 0.01889 0.01964 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02228 Eigenvalues --- 0.02252 0.02256 0.02261 0.02268 0.02281 Eigenvalues --- 0.02297 0.02308 0.02313 0.02325 0.02379 Eigenvalues --- 0.02389 0.02541 0.02591 0.03732 0.04511 Eigenvalues --- 0.04655 0.04995 0.05277 0.05507 0.05631 Eigenvalues --- 0.05709 0.05926 0.06332 0.06568 0.06732 Eigenvalues --- 0.07476 0.08172 0.08186 0.09520 0.12783 Eigenvalues --- 0.15451 0.15710 0.15888 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16012 Eigenvalues --- 0.16024 0.16114 0.16188 0.16486 0.17204 Eigenvalues --- 0.19069 0.19645 0.21221 0.22040 0.22271 Eigenvalues --- 0.22742 0.22958 0.23260 0.23623 0.24087 Eigenvalues --- 0.24505 0.24606 0.24851 0.24988 0.24997 Eigenvalues --- 0.25053 0.25524 0.25781 0.25936 0.26413 Eigenvalues --- 0.29257 0.29833 0.30807 0.30942 0.31717 Eigenvalues --- 0.33421 0.34352 0.34566 0.34996 0.35028 Eigenvalues --- 0.35088 0.35165 0.35379 0.35849 0.35950 Eigenvalues --- 0.35980 0.35998 0.36011 0.36047 0.36164 Eigenvalues --- 0.36394 0.36466 0.36501 0.36918 0.38322 Eigenvalues --- 0.39334 0.40029 0.41549 0.42221 0.42913 Eigenvalues --- 0.43582 0.44270 0.46110 0.46490 0.47083 Eigenvalues --- 0.47323 0.47495 0.47742 0.47934 0.48439 Eigenvalues --- 0.48926 0.49834 0.50194 0.52009 0.52908 Eigenvalues --- 0.53383 0.53680 0.54564 0.56141 0.60345 Eigenvalues --- 0.64555 0.69273 1.29189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.20190470D-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= 1.59188079D-03 Quartic linear search produced a step of -0.39526. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23706 -0.00000 -0.00000 0.00000 0.00000 3.23706 R3 2.56495 -0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00001 -0.00000 2.53551 R5 2.65077 -0.00000 0.00000 -0.00001 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 0.00000 1.83447 R7 2.54787 -0.00000 0.00000 -0.00001 -0.00000 2.54787 R8 2.54035 0.00000 -0.00000 0.00001 0.00000 2.54035 R9 2.72167 0.00000 0.00000 -0.00000 0.00000 2.72167 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00001 0.00000 2.45799 R14 2.60056 0.00000 0.00000 -0.00000 -0.00000 2.60056 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 -0.00000 0.00001 0.00001 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94986 R22 2.86653 0.00000 -0.00000 0.00001 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00001 0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05988 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62837 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61271 -0.00000 -0.00000 0.00000 -0.00000 2.61271 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12403 -0.00000 -0.00001 0.00001 0.00000 2.12403 A5 2.24074 0.00000 0.00001 -0.00001 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 -0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14914 -0.00000 -0.00000 0.00000 -0.00000 2.14914 A12 1.92778 -0.00000 -0.00000 0.00000 0.00000 1.92778 A13 2.13791 -0.00000 0.00000 -0.00001 -0.00001 2.13790 A14 2.21744 0.00000 -0.00000 0.00001 0.00001 2.21745 A15 1.97316 -0.00000 -0.00000 0.00000 0.00000 1.97316 A16 1.88177 0.00000 0.00000 -0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00001 0.00001 0.00000 1.88237 A18 1.92917 0.00000 0.00001 -0.00000 0.00000 1.92917 A19 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89983 -0.00000 0.00000 -0.00001 -0.00001 1.89982 A21 1.91692 0.00000 -0.00000 0.00000 0.00000 1.91692 A22 1.92784 -0.00000 -0.00001 0.00000 -0.00000 1.92784 A23 1.86502 -0.00000 -0.00000 -0.00000 -0.00001 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93891 0.00000 0.00001 -0.00001 -0.00000 1.93891 A26 1.91346 0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94021 -0.00000 0.00000 -0.00000 -0.00000 1.94021 A28 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A31 1.91288 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89621 -0.00000 -0.00000 -0.00000 -0.00000 1.89621 A33 1.91629 0.00000 0.00000 -0.00000 0.00000 1.91629 A34 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92790 -0.00000 -0.00000 -0.00000 -0.00000 1.92790 A36 1.89966 -0.00000 -0.00000 0.00000 0.00000 1.89966 A37 1.89565 0.00000 -0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 0.00000 1.98530 A40 2.14693 -0.00000 -0.00000 0.00000 -0.00000 2.14693 A41 2.15093 0.00000 0.00001 -0.00000 0.00000 2.15093 A42 1.92918 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24578 A45 1.98977 -0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 0.00000 -0.00000 -0.00000 2.20813 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 -0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 0.00000 -0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08049 -0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10205 A67 2.13574 0.00000 -0.00000 0.00001 0.00001 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08967 0.00000 -0.00000 0.00000 0.00000 2.08968 A70 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A71 2.10431 -0.00000 -0.00000 0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 -0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00001 -0.00000 2.13874 A75 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 A76 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-0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 -0.00001 0.00001 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.817743D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900738 8.091012 6.694081 2 9 0 -1.723600 11.016812 3.033633 3 9 0 2.311146 9.211182 -0.086259 4 8 0 1.182497 8.321048 4.470199 5 7 0 1.081454 11.278911 4.989414 6 7 0 2.355058 11.067966 5.378351 7 7 0 2.183371 13.004777 4.225209 8 7 0 -0.474357 7.323277 6.509528 9 7 0 3.564374 4.010785 12.041678 10 6 0 2.971745 12.129678 4.897588 11 6 0 1.001155 12.430722 4.300925 12 6 0 0.044718 10.309887 5.235357 13 6 0 0.064244 9.133217 4.230359 14 6 0 -1.252268 8.309451 4.388250 15 6 0 -1.246047 7.079307 3.480185 16 6 0 -1.420531 7.885711 5.816508 17 6 0 -2.169449 7.369153 8.064637 18 6 0 -0.874033 7.027023 7.792613 19 6 0 2.813686 4.523889 11.323130 20 6 0 0.071491 6.388571 8.713486 21 6 0 -0.190987 6.312033 10.084747 22 6 0 0.701884 5.700203 10.942710 23 6 0 1.886952 5.155004 10.439251 24 6 0 2.162905 5.231696 9.071884 25 6 0 1.260609 5.843196 8.221531 26 6 0 0.183196 9.635534 2.803993 27 6 0 1.216727 9.193195 1.985038 28 6 0 1.305907 9.653647 0.684434 29 6 0 0.399109 10.549067 0.148813 30 6 0 -0.633359 11.001624 0.958205 31 6 0 -0.719159 10.539084 2.255703 32 1 0 4.028087 12.281251 5.043973 33 1 0 0.073587 12.798882 3.895006 34 1 0 1.028590 7.882570 5.322507 35 1 0 -2.084123 8.959695 4.117357 36 1 0 -2.727539 7.221066 8.972665 37 1 0 -1.093517 6.747620 10.489870 38 1 0 0.494004 5.647135 12.001429 39 1 0 3.079332 4.810663 8.684650 40 1 0 1.467038 5.897927 7.163092 41 1 0 1.944602 8.498238 2.371759 42 1 0 0.506008 10.884532 -0.871780 43 1 0 -1.366779 11.708094 0.598783 44 1 0 -0.910125 10.827608 5.197661 45 1 0 0.190063 9.913207 6.237514 46 1 0 -0.387911 6.452628 3.714514 47 1 0 -2.155204 6.497266 3.620443 48 1 0 -1.183171 7.377968 2.435333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831650 0.000000 3 F 8.625052 5.410471 0.000000 4 O 4.655253 4.216191 4.777813 0.000000 5 N 5.378331 3.429592 5.616948 3.004787 0.000000 6 N 6.181974 4.704867 5.771615 3.121730 1.348272 7 N 7.489231 4.542718 5.744254 4.795736 2.185600 8 N 2.551627 5.223471 7.404567 2.810618 4.514236 9 N 9.329669 12.577439 13.255247 9.032109 10.427127 10 C 7.350120 5.172916 5.813153 4.229625 2.074955 11 C 6.307539 3.321064 5.597223 4.117154 1.344297 12 C 3.965728 2.911062 5.887567 2.415675 1.440248 13 C 3.993399 2.859453 4.867016 1.402723 2.492966 14 C 2.842890 3.063812 5.790705 2.436171 3.824310 15 C 3.753755 3.991417 5.469738 2.901703 5.033062 16 C 1.733002 4.200004 7.108090 2.962739 4.296256 17 C 1.712976 6.230184 9.481872 5.006159 5.942353 18 C 2.538972 6.268020 8.774539 4.116096 5.455309 19 C 8.173561 11.465635 12.344935 8.002615 9.420558 20 C 3.976235 7.543454 9.508875 4.793150 6.229299 21 C 4.690857 8.614062 10.868077 6.119293 7.228513 22 C 6.061823 9.833758 11.685669 6.999515 8.167484 23 C 6.750438 10.111383 11.287997 6.793355 8.237220 24 C 6.282524 9.221332 9.986484 5.628570 7.375968 25 C 4.970170 7.911137 9.025870 4.496481 6.326585 26 C 5.198941 2.365699 3.614111 2.345788 2.878128 27 C 6.351646 3.615335 2.342722 2.633978 3.659889 28 C 7.500237 4.068767 1.341733 4.015354 4.607029 29 C 7.731206 3.612043 2.345439 4.924646 4.942639 30 C 6.820040 2.344409 3.600930 4.776706 4.389546 31 C 5.518292 1.357313 4.053500 3.666057 3.355999 32 H 8.263751 6.222715 6.220329 4.910174 3.112926 33 H 6.232614 2.673504 5.807645 4.648820 2.126931 34 H 4.167048 4.757832 5.715322 0.970762 3.413045 35 H 2.839186 2.352905 6.087037 3.347114 4.019965 36 H 2.445148 7.119528 10.555236 6.063871 6.844035 37 H 4.413475 8.615015 11.380482 6.625130 7.451048 38 H 6.757570 10.685156 12.732503 8.021425 9.012788 39 H 7.105230 9.670493 9.842943 5.803652 7.712621 40 H 4.909894 7.309965 8.015190 3.633752 5.816231 41 H 6.505814 4.498555 2.585440 2.239565 3.915263 42 H 8.755108 4.498988 2.583731 5.963709 5.902565 43 H 7.251825 2.556107 4.497886 5.740971 5.045362 44 H 3.700104 2.319603 6.396032 3.345312 2.052663 45 H 3.616891 3.891646 6.706857 2.577459 2.053650 46 H 4.228051 4.804106 5.416678 2.555041 5.203596 47 H 3.541624 4.577873 6.407281 3.897245 5.934152 48 H 4.647086 3.727091 4.682878 3.259827 5.183552 6 7 8 9 10 6 N 0.000000 7 N 2.260630 0.000000 8 N 4.827820 6.675408 0.000000 9 N 9.780909 11.995677 7.608459 0.000000 10 C 1.318585 1.356254 6.129882 10.830774 0.000000 11 C 2.202499 1.316399 5.756827 11.721121 2.080831 12 C 2.435734 3.585619 3.288280 9.919308 3.463122 13 C 3.210758 4.413582 2.959828 9.975315 4.228183 14 C 4.647850 5.820334 2.465259 10.012668 5.718028 15 C 5.699158 6.886739 3.135594 10.288593 6.730903 16 C 4.957198 6.459503 1.300713 8.866627 6.176387 17 C 6.431836 8.090025 2.300827 7.744173 7.689256 18 C 5.708320 7.603133 1.376159 6.844831 7.014860 19 C 8.853005 11.077150 6.466728 1.158930 9.957942 20 C 6.183409 8.269151 2.455414 5.378751 7.478828 21 C 7.159010 9.206769 3.726273 4.819549 8.411569 22 C 7.906198 10.033765 4.865287 3.500816 9.112295 23 C 7.797112 10.016044 5.071481 2.586649 8.974012 24 C 6.909498 9.160321 4.230311 3.503486 8.103155 25 C 6.048117 8.252898 2.851614 4.822715 7.314126 26 C 3.660078 4.168016 4.417001 11.331593 4.287179 27 C 4.040438 4.525586 5.179514 11.554429 4.492880 28 C 5.013369 4.953494 6.521632 12.881365 5.162985 29 C 5.607411 5.082431 7.185217 13.935863 5.627401 30 C 5.335984 4.756039 6.661284 13.759948 5.457840 31 C 4.413780 4.287572 5.338199 12.519292 4.809607 32 H 2.093536 2.144025 6.855754 10.843594 1.077154 33 H 3.225134 2.145370 6.092472 12.481367 3.138841 34 H 3.450998 5.364195 1.995164 8.158933 4.689812 35 H 5.073583 5.880971 3.315372 10.917513 6.018251 36 H 7.317823 8.950234 3.339808 7.701488 8.554680 37 H 7.528990 9.441186 4.069135 5.620883 8.761651 38 H 8.758659 10.837826 5.823071 3.479430 9.931119 39 H 7.114073 9.371919 4.865500 3.484926 8.241444 40 H 5.541046 7.723446 2.495553 5.635665 6.799366 41 H 3.976377 4.878646 4.934878 10.782774 4.541167 42 H 6.520488 5.769600 8.253930 14.945213 6.396550 43 H 6.091478 5.237930 7.413497 14.645978 6.122111 44 H 3.279000 3.905822 3.767124 10.645694 4.105404 45 H 2.599776 4.192905 2.687598 8.939400 3.800776 46 H 5.620817 7.057121 2.928755 9.535451 6.701929 47 H 6.657628 7.844531 3.443015 10.479187 7.722743 48 H 5.898857 6.796929 4.135756 11.232052 6.775306 11 12 13 14 15 11 C 0.000000 12 C 2.507165 0.000000 13 C 3.428749 1.547564 0.000000 14 C 4.697916 2.530120 1.561001 0.000000 15 C 5.861841 3.896583 2.549152 1.529012 0.000000 16 C 5.368303 2.891595 2.505334 1.499263 2.477729 17 C 7.059584 4.642766 4.775247 3.903998 4.685497 18 C 6.701356 4.261556 4.243356 3.657509 4.328760 19 C 10.729149 8.843412 8.894534 8.885664 9.193660 20 C 7.539400 5.241643 5.256573 4.914243 5.440631 21 C 8.503655 6.289275 6.503698 6.129117 6.732170 22 C 9.460589 7.365795 7.566229 7.320371 7.834899 23 C 9.560322 7.552957 7.595971 7.511315 7.870657 24 C 8.714223 6.707733 6.562515 6.562957 6.804537 25 C 7.670330 5.508807 5.308953 5.204902 5.503786 26 C 3.274590 2.526947 1.516903 2.515735 3.005706 27 C 3.986401 3.631140 2.524536 3.557016 3.573408 28 C 4.569905 4.767825 3.792910 4.697806 4.577764 29 C 4.598165 5.104481 4.333103 5.071070 5.083681 30 C 3.985942 4.385467 3.832047 4.404095 4.703227 31 C 3.274249 3.084539 2.547440 3.131011 3.707699 32 H 3.120381 4.448610 5.126805 6.639828 7.571139 33 H 1.077356 2.827096 3.680985 4.707035 5.884476 34 H 4.661552 2.620585 1.920122 2.501475 3.035352 35 H 4.647651 2.757699 2.158323 1.090038 2.155046 36 H 7.928986 5.585131 5.825790 4.937395 5.690541 37 H 8.659581 6.449437 6.798011 6.300340 7.019186 38 H 10.274824 8.229389 8.528012 8.252144 8.814221 39 H 9.033336 7.165750 6.900430 7.033017 7.137374 40 H 7.147479 5.020413 4.586486 4.572725 4.724436 41 H 4.480648 3.884820 2.719069 3.784422 3.663634 42 H 5.421509 6.151433 5.412401 6.114776 6.040615 43 H 4.453668 5.044316 4.676127 5.091556 5.453689 44 H 2.650868 1.086822 2.180832 2.667082 4.136706 45 H 3.278129 1.087565 2.157054 2.841149 4.206694 46 H 6.165306 4.168762 2.766966 2.156113 1.088133 47 H 6.755113 4.688676 3.499455 2.165372 1.088581 48 H 5.812232 4.236036 2.803402 2.164791 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425240 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717080 6.598859 5.685904 0.000000 20 C 3.586090 2.530683 1.466167 4.219824 0.000000 21 C 4.712336 3.018719 2.496326 3.709327 1.398252 22 C 5.963140 4.394684 3.763918 2.447068 2.416751 23 C 6.306026 5.195732 4.258191 1.427720 2.792105 24 C 5.521076 4.934831 3.752696 2.447982 2.416779 25 C 4.140594 3.757454 2.478329 3.711136 1.397661 26 C 3.835240 6.192398 5.727861 10.277358 6.743690 27 C 4.831646 7.194083 6.541522 10.561849 7.378990 28 C 6.074311 8.471387 7.885271 11.906707 8.755009 29 C 6.521297 8.908962 8.511954 12.922782 9.527365 30 C 5.825089 8.127471 7.909773 12.699403 9.051047 31 C 4.495737 6.774623 6.558653 11.440359 7.717179 32 H 7.043083 8.465374 7.693680 10.053818 7.990223 33 H 5.483048 7.204095 7.028775 11.452541 8.019342 34 H 2.498448 4.243858 3.233166 7.104561 3.827116 35 H 2.116816 4.256538 4.325164 9.776915 5.690497 36 H 3.480136 1.076062 2.205824 6.595803 2.931687 37 H 4.821048 2.725012 2.720558 4.572257 2.154460 38 H 6.850541 5.055458 4.635704 2.665089 3.396883 39 H 6.158809 5.871966 4.619207 2.667280 3.396724 40 H 3.755347 4.025086 2.674279 4.583378 2.142896 41 H 4.854442 7.114007 6.284491 9.832487 6.940947 42 H 7.578765 9.968726 9.584184 13.946289 10.596216 43 H 6.468242 8.672350 8.596883 13.568371 9.808891 44 H 3.049302 4.665443 4.602122 9.545943 5.747142 45 H 2.623357 3.921464 3.446838 7.860766 4.309009 46 H 2.745617 4.789307 4.146943 8.477104 5.020446 47 H 2.700042 4.528935 4.396481 9.376325 5.559593 48 H 3.427315 5.715058 5.377656 10.154486 6.478295 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397042 0.000000 25 C 2.408010 2.781624 2.405036 1.382450 0.000000 26 C 8.012182 9.055086 9.015271 7.911984 6.700177 27 C 8.711375 9.628393 9.393078 8.173868 7.079426 28 C 10.088259 11.010304 10.757875 9.520369 8.445675 29 C 10.817738 11.836864 11.713356 10.535967 9.383825 30 C 10.270430 11.383245 11.420384 10.341322 9.107821 31 C 8.912961 10.044811 10.136597 9.106865 7.846143 32 H 8.879277 9.442930 9.191131 8.330618 7.694437 33 H 8.970068 10.022781 10.224691 9.403596 8.277042 34 H 5.160707 6.037893 5.861525 4.729866 3.552073 35 H 6.797340 8.060494 8.379227 7.515488 6.143618 36 H 2.914990 4.237339 5.264315 5.280518 4.285796 37 H 1.080935 2.127348 3.379671 3.861734 3.391939 38 H 2.141254 1.080239 2.150092 3.397065 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138125 1.079769 41 H 8.296410 9.101348 8.732981 7.457186 6.460412 42 H 11.892815 12.903403 12.754369 11.557522 10.424624 43 H 10.976497 12.139643 12.262323 11.233692 9.970280 44 H 6.692622 7.867302 8.214399 7.467754 6.220952 45 H 5.283451 6.336421 6.570732 5.817413 4.652675 46 H 6.374827 7.348511 7.216712 6.057950 4.837585 47 H 6.758676 7.900244 8.039704 7.068659 5.767634 48 H 7.786796 8.873770 8.856068 7.736054 6.465886 26 27 28 29 30 26 C 0.000000 27 C 1.390876 0.000000 28 C 2.398612 1.382585 0.000000 29 C 2.816228 2.424584 1.382371 0.000000 30 C 2.437190 2.783454 2.377550 1.387772 0.000000 31 C 1.389701 2.373253 2.711785 2.385289 1.380147 32 H 5.176922 5.176574 5.772360 6.335024 6.329298 33 H 3.347999 4.237420 4.660353 4.381962 3.514927 34 H 3.182843 3.590520 4.972458 5.854362 5.615844 35 H 2.705997 3.936612 4.874304 4.943873 4.031678 36 H 7.235644 8.262775 9.533148 9.935385 9.105480 37 H 8.309197 9.146050 10.504704 11.118290 10.448011 38 H 10.029794 10.650116 12.032693 12.826630 12.324540 39 H 8.139356 8.219531 9.518560 10.628894 10.574026 40 H 5.883851 6.142776 7.490288 8.483731 8.304216 41 H 2.140752 1.078110 2.142422 3.396460 3.861471 42 H 3.895575 3.395165 2.139326 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159670 1.079902 44 H 2.888951 4.185182 5.163158 5.223269 4.252043 45 H 3.444738 4.433510 5.670024 6.125381 5.452869 46 H 3.359479 3.616166 4.721963 5.487662 5.324551 47 H 3.997928 4.616546 5.528307 5.915557 5.449106 48 H 2.664483 3.042585 3.799983 4.217540 3.951592 31 32 33 34 35 31 C 0.000000 32 H 5.774594 0.000000 33 H 2.902145 4.150438 0.000000 34 H 4.417803 5.331318 5.207679 0.000000 35 H 2.797026 7.017867 4.409593 3.507359 0.000000 36 H 7.756314 9.310133 8.046177 5.279181 5.197194 37 H 9.072864 9.301059 9.026192 5.700271 6.817880 38 H 10.971878 10.242434 10.818426 7.063353 8.931874 39 H 9.411414 8.364470 9.787075 4.994613 8.045862 40 H 7.099456 7.196976 7.761783 2.742043 5.591213 41 H 3.357700 5.078664 4.931179 3.150402 4.414825 42 H 3.376613 7.025097 5.154995 6.903191 5.941823 43 H 2.128703 7.013757 3.758931 6.533451 4.522017 44 H 2.962234 5.150013 2.559399 3.528095 2.456507 45 H 4.131976 4.665040 3.718606 2.379885 3.252103 46 H 4.351664 7.432452 6.365572 2.576209 3.053654 47 H 4.501226 8.585686 6.689788 3.866864 2.513073 48 H 3.200036 7.616062 5.752947 3.671823 2.478463 36 37 38 39 40 36 H 0.000000 37 H 2.279493 0.000000 38 H 4.693507 2.452774 0.000000 39 H 6.293865 4.941992 4.287730 0.000000 40 H 4.756019 4.283207 4.941578 2.469165 0.000000 41 H 8.187308 8.842994 10.147096 7.398541 5.472344 42 H 10.990446 12.196705 13.897841 11.612030 9.505208 43 H 9.597238 11.068630 13.046764 11.520577 9.212964 44 H 5.528182 6.684865 8.666034 8.017387 5.815116 45 H 4.820900 5.454452 7.177358 6.353920 4.313911 46 H 5.806247 6.818383 8.372548 6.278541 3.954899 47 H 5.431182 6.955493 8.830739 7.476041 5.101981 48 H 6.719107 8.079663 9.865034 7.988364 5.618349 41 42 43 44 45 41 H 0.000000 42 H 4.276038 0.000000 43 H 4.940836 2.519552 0.000000 44 H 4.643399 6.232719 4.704621 0.000000 45 H 4.474886 7.182294 6.118877 1.768570 0.000000 46 H 3.380551 6.440105 6.187558 4.648966 4.321480 47 H 4.729852 6.819839 6.074929 4.773856 4.900815 48 H 3.322952 5.107475 4.707081 4.427756 4.771770 46 47 48 46 H 0.000000 47 H 1.770357 0.000000 48 H 1.767766 1.767758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703502 0.0656583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8238204933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7839934078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000056 -0.000009 -0.000001 Rot= 1.000000 0.000000 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2373 628. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000411 0.000001272 -0.000000128 2 9 0.000001480 0.000001198 0.000000328 3 9 0.000001183 0.000000291 -0.000000053 4 8 -0.000001104 -0.000000560 -0.000000510 5 7 0.000003376 0.000001183 -0.000000228 6 7 0.000000996 -0.000001159 0.000001405 7 7 0.000001384 0.000000619 0.000001376 8 7 -0.000000598 0.000000840 0.000000062 9 7 -0.000001884 -0.000003275 -0.000000560 10 6 0.000001293 -0.000003505 0.000000994 11 6 0.000001667 0.000000817 0.000000628 12 6 0.000000216 -0.000000581 0.000000775 13 6 0.000001873 0.000000561 -0.000000235 14 6 -0.000002019 -0.000000026 -0.000000378 15 6 0.000000408 0.000001566 -0.000000517 16 6 0.000001693 0.000000535 -0.000000913 17 6 -0.000000698 0.000000354 -0.000000343 18 6 -0.000001029 -0.000000329 -0.000000446 19 6 -0.000002414 -0.000002472 -0.000001093 20 6 -0.000001087 -0.000000792 -0.000000394 21 6 -0.000001568 -0.000000570 -0.000001014 22 6 -0.000000858 -0.000001963 0.000000080 23 6 -0.000002255 -0.000001565 -0.000001157 24 6 -0.000000784 -0.000002211 -0.000000402 25 6 -0.000001980 -0.000000655 -0.000000622 26 6 0.000000069 0.000001191 0.000000806 27 6 0.000000524 0.000000999 -0.000000649 28 6 0.000000447 0.000000337 0.000001648 29 6 0.000000549 0.000001602 0.000000514 30 6 0.000001554 0.000001681 -0.000000223 31 6 0.000001168 0.000000654 0.000001362 32 1 0.000001567 -0.000001454 0.000001051 33 1 0.000001771 0.000000142 0.000001181 34 1 -0.000000320 0.000000175 0.000000188 35 1 0.000000478 0.000001465 0.000000033 36 1 -0.000000691 0.000000630 -0.000000437 37 1 -0.000000957 -0.000000664 -0.000000609 38 1 -0.000001585 -0.000001646 -0.000000878 39 1 -0.000002047 -0.000001952 -0.000000769 40 1 -0.000001344 -0.000000875 -0.000000592 41 1 0.000000229 -0.000000205 -0.000000273 42 1 0.000001230 0.000001510 0.000000556 43 1 0.000001745 0.000001909 0.000000671 44 1 0.000001175 0.000000639 0.000000580 45 1 0.000000402 0.000000339 0.000000519 46 1 -0.000001129 0.000000672 -0.000000525 47 1 -0.000001111 0.000001600 -0.000000645 48 1 -0.000000607 0.000001678 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001653 RMS 0.000000337 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= -8.45D-10 DEPred=-7.82D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.84D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00221 0.00340 0.00530 0.00762 Eigenvalues --- 0.01056 0.01159 0.01356 0.01692 0.01729 Eigenvalues --- 0.01844 0.01884 0.01948 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02246 0.02256 0.02261 0.02266 0.02282 Eigenvalues --- 0.02299 0.02311 0.02314 0.02326 0.02378 Eigenvalues --- 0.02386 0.02542 0.02595 0.03720 0.04581 Eigenvalues --- 0.04727 0.04994 0.05375 0.05490 0.05606 Eigenvalues --- 0.05706 0.05961 0.06479 0.06727 0.07272 Eigenvalues --- 0.07483 0.08165 0.08326 0.09577 0.12779 Eigenvalues --- 0.15525 0.15690 0.15747 0.15922 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16027 0.16196 0.16480 0.17150 Eigenvalues --- 0.19102 0.19699 0.21087 0.22040 0.22334 Eigenvalues --- 0.22688 0.22946 0.23218 0.23664 0.24047 Eigenvalues --- 0.24543 0.24599 0.24711 0.24994 0.24998 Eigenvalues --- 0.25061 0.25583 0.25811 0.25983 0.26779 Eigenvalues --- 0.29458 0.29742 0.30677 0.30979 0.31768 Eigenvalues --- 0.33508 0.34566 0.34662 0.34988 0.35029 Eigenvalues --- 0.35092 0.35168 0.35408 0.35840 0.35950 Eigenvalues --- 0.35985 0.35994 0.36012 0.36039 0.36177 Eigenvalues --- 0.36403 0.36464 0.36525 0.36993 0.38373 Eigenvalues --- 0.39312 0.40116 0.41492 0.42226 0.42905 Eigenvalues --- 0.43431 0.44097 0.46109 0.46211 0.47075 Eigenvalues --- 0.47226 0.47485 0.47848 0.47925 0.48333 Eigenvalues --- 0.48849 0.50137 0.50566 0.51979 0.52831 Eigenvalues --- 0.53207 0.53730 0.54579 0.56249 0.60419 Eigenvalues --- 0.64465 0.68282 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.08694418D-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= 1.61772702D-03 Quartic linear search produced a step of -0.00698. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23706 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54787 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72167 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.60056 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 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-0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61271 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.938111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900747 8.090973 6.694062 2 9 0 -1.723603 11.016811 3.033648 3 9 0 2.311130 9.211211 -0.086276 4 8 0 1.182488 8.321024 4.470177 5 7 0 1.081475 11.278882 4.989417 6 7 0 2.355078 11.067911 5.378341 7 7 0 2.183406 13.004748 4.225236 8 7 0 -0.474353 7.323278 6.509525 9 7 0 3.564386 4.010850 12.041710 10 6 0 2.971774 12.129623 4.897591 11 6 0 1.001184 12.430706 4.300949 12 6 0 0.044729 10.309868 5.235357 13 6 0 0.064242 9.133205 4.230350 14 6 0 -1.252275 8.309444 4.388241 15 6 0 -1.246064 7.079311 3.480162 16 6 0 -1.420531 7.885697 5.816498 17 6 0 -2.169458 7.369123 8.064621 18 6 0 -0.874036 7.027012 7.792606 19 6 0 2.813694 4.523940 11.323156 20 6 0 0.071490 6.388575 8.713488 21 6 0 -0.191002 6.312025 10.084745 22 6 0 0.701871 5.700209 10.942716 23 6 0 1.886956 5.155038 10.439268 24 6 0 2.162925 5.231742 9.071905 25 6 0 1.260626 5.843227 8.221544 26 6 0 0.183190 9.635535 2.803988 27 6 0 1.216717 9.193203 1.985023 28 6 0 1.305893 9.653668 0.684424 29 6 0 0.399091 10.549093 0.148816 30 6 0 -0.633372 11.001642 0.958216 31 6 0 -0.719166 10.539090 2.255710 32 1 0 4.028119 12.281180 5.043971 33 1 0 0.073614 12.798881 3.895045 34 1 0 1.028589 7.882560 5.322493 35 1 0 -2.084127 8.959695 4.117358 36 1 0 -2.727551 7.221028 8.972646 37 1 0 -1.093547 6.747589 10.489858 38 1 0 0.493979 5.647131 12.001432 39 1 0 3.079365 4.810730 8.684679 40 1 0 1.467065 5.897968 7.163108 41 1 0 1.944593 8.498239 2.371732 42 1 0 0.505986 10.884567 -0.871775 43 1 0 -1.366793 11.708115 0.598803 44 1 0 -0.910109 10.827598 5.197668 45 1 0 0.190072 9.913183 6.237512 46 1 0 -0.387934 6.452622 3.714481 47 1 0 -2.155226 6.497277 3.620414 48 1 0 -1.183191 7.377988 2.435314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831648 0.000000 3 F 8.625055 5.410471 0.000000 4 O 4.655254 4.216189 4.777817 0.000000 5 N 5.378352 3.429603 5.616936 3.004785 0.000000 6 N 6.181989 4.704874 5.771595 3.121718 1.348271 7 N 7.489252 4.542741 5.744247 4.795738 2.185598 8 N 2.551627 5.223460 7.404579 2.810615 4.514214 9 N 9.329668 12.577420 13.255280 9.032118 10.427079 10 C 7.350136 5.172930 5.813132 4.229616 2.074951 11 C 6.307562 3.321086 5.597218 4.117159 1.344297 12 C 3.965746 2.911064 5.887563 2.415677 1.440249 13 C 3.993405 2.859451 4.867017 1.402721 2.492965 14 C 2.842886 3.063806 5.790712 2.436168 3.824312 15 C 3.753743 3.991407 5.469745 2.901697 5.033059 16 C 1.733002 4.199998 7.108096 2.962734 4.296254 17 C 1.712976 6.230177 9.481882 5.006164 5.942361 18 C 2.538971 6.268009 8.774553 4.116101 5.455298 19 C 8.173560 11.465617 12.344967 8.002625 9.420513 20 C 3.976234 7.543441 9.508896 4.793157 6.229275 21 C 4.690854 8.614050 10.868101 6.119308 7.228502 22 C 6.061821 9.833745 11.685697 6.999530 8.167463 23 C 6.750437 10.111367 11.288027 6.793364 8.237181 24 C 6.282525 9.221316 9.986512 5.628572 7.375916 25 C 4.970170 7.911123 9.025893 4.496481 6.326538 26 C 5.198943 2.365698 3.614112 2.345788 2.878125 27 C 6.351651 3.615334 2.342722 2.633981 3.659881 28 C 7.500239 4.068766 1.341733 4.015357 4.607021 29 C 7.731205 3.612042 2.345440 4.924649 4.942637 30 C 6.820038 2.344409 3.600930 4.776707 4.389549 31 C 5.518291 1.357313 4.053500 3.666056 3.356002 32 H 8.263766 6.222727 6.220305 4.910162 3.112923 33 H 6.232633 2.673531 5.807648 4.648825 2.126930 34 H 4.167052 4.757826 5.715331 0.970762 3.413025 35 H 2.839180 2.352899 6.087043 3.347111 4.019969 36 H 2.445148 7.119521 10.555245 6.063878 6.844046 37 H 4.413471 8.615004 11.380504 6.625148 7.451052 38 H 6.757567 10.685143 12.732532 8.021443 9.012775 39 H 7.105230 9.670476 9.842971 5.803649 7.712556 40 H 4.909895 7.309949 8.015210 3.633739 5.816171 41 H 6.505822 4.498555 2.585437 2.239572 3.915255 42 H 8.755106 4.498987 2.583733 5.963712 5.902563 43 H 7.251821 2.556107 4.497887 5.740972 5.045369 44 H 3.700129 2.319603 6.396026 3.345313 2.052664 45 H 3.616912 3.891644 6.706859 2.577466 2.053649 46 H 4.228041 4.804099 5.416688 2.555040 5.203596 47 H 3.541607 4.577858 6.407287 3.897240 5.934151 48 H 4.647072 3.727074 4.682884 3.259819 5.183544 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827788 6.675384 0.000000 9 N 9.780850 11.995606 7.608460 0.000000 10 C 1.318584 1.356256 6.129851 10.830702 0.000000 11 C 2.202501 1.316399 5.756808 11.721065 2.080831 12 C 2.435731 3.585618 3.288262 9.919277 3.463118 13 C 3.210748 4.413584 2.959824 9.975313 4.228176 14 C 4.647842 5.820339 2.465265 10.012678 5.718023 15 C 5.699144 6.886741 3.135618 10.288634 6.730893 16 C 4.957186 6.459501 1.300713 8.866629 6.176378 17 C 6.431840 8.090028 2.300827 7.744172 7.689259 18 C 5.708302 7.603117 1.376160 6.844831 7.014841 19 C 8.852950 11.077086 6.466730 1.158931 9.957876 20 C 6.183378 8.269119 2.455416 5.378751 7.478793 21 C 7.158996 9.206747 3.726275 4.819549 8.411550 22 C 7.906174 10.033731 4.865289 3.500816 9.112264 23 C 7.797063 10.015988 5.071482 2.586650 8.973954 24 C 6.909429 9.160253 4.230313 3.503486 8.103079 25 C 6.048054 8.252841 2.851616 4.822715 7.314059 26 C 3.660068 4.168022 4.417001 11.331597 4.287173 27 C 4.040421 4.525585 5.179522 11.554449 4.492865 28 C 5.013355 4.953495 6.521640 12.881387 5.162973 29 C 5.607405 5.082443 7.185221 13.935876 5.627401 30 C 5.335985 4.756059 6.661282 13.759949 5.457847 31 C 4.413780 4.287589 5.338194 12.519287 4.809612 32 H 2.093535 2.144025 6.855720 10.843513 1.077154 33 H 3.225135 2.145373 6.092454 12.481311 3.138843 34 H 3.450965 5.364176 1.995163 8.158939 4.689782 35 H 5.073579 5.880980 3.315372 10.917514 6.018251 36 H 7.317832 8.950241 3.339809 7.701485 8.554688 37 H 7.528998 9.441183 4.069137 5.620883 8.761653 38 H 8.758646 10.837800 5.823073 3.479431 9.931098 39 H 7.113985 9.371836 4.865502 3.484926 8.241347 40 H 5.540963 7.723377 2.495553 5.635666 6.799282 41 H 3.976357 4.878641 4.934892 10.782804 4.541147 42 H 6.520484 5.769613 8.253934 14.945230 6.396551 43 H 6.091483 5.237956 7.413493 14.645974 6.122125 44 H 3.279000 3.905821 3.767109 10.645660 4.105402 45 H 2.599774 4.192900 2.687575 8.939364 3.800771 46 H 5.620805 7.057125 2.928785 9.535504 6.701920 47 H 6.657616 7.844534 3.443047 10.479242 7.722734 48 H 5.898838 6.796927 4.135775 11.232094 6.775291 11 12 13 14 15 11 C 0.000000 12 C 2.507165 0.000000 13 C 3.428755 1.547565 0.000000 14 C 4.697924 2.530123 1.561002 0.000000 15 C 5.861847 3.896583 2.549150 1.529011 0.000000 16 C 5.368305 2.891594 2.505333 1.499263 2.477733 17 C 7.059590 4.642773 4.775252 3.903998 4.685500 18 C 6.701344 4.261547 4.243357 3.657512 4.328777 19 C 10.729098 8.843383 8.894532 8.885673 9.193699 20 C 7.539375 5.241626 5.256573 4.914249 5.440658 21 C 8.503638 6.289267 6.503703 6.129122 6.732192 22 C 9.460563 7.365781 7.566233 7.320378 7.834927 23 C 9.560277 7.552931 7.595970 7.511323 7.870693 24 C 8.714169 6.707698 6.562510 6.562968 6.804580 25 C 7.670284 5.508774 5.308947 5.204912 5.503826 26 C 3.274598 2.526946 1.516903 2.515737 3.005704 27 C 3.986401 3.631139 2.524538 3.557022 3.573412 28 C 4.569906 4.767822 3.792911 4.697810 4.577767 29 C 4.598173 5.104479 4.333104 5.071071 5.083679 30 C 3.985958 4.385466 3.832048 4.404094 4.703221 31 C 3.274266 3.084538 2.547439 3.131009 3.707692 32 H 3.120381 4.448606 5.126797 6.639821 7.571126 33 H 1.077356 2.827093 3.680992 4.707044 5.884485 34 H 4.661538 2.620572 1.920118 2.501479 3.035365 35 H 4.647663 2.757702 2.158325 1.090038 2.155044 36 H 7.928995 5.585141 5.825796 4.937394 5.690542 37 H 8.659579 6.449440 6.798020 6.300342 7.019198 38 H 10.274803 8.229380 8.528018 8.252150 8.814246 39 H 9.033270 7.165707 6.900420 7.033028 7.137422 40 H 7.147423 5.020371 4.586473 4.572736 4.724483 41 H 4.480647 3.884821 2.719074 3.784430 3.663641 42 H 5.421517 6.151431 5.412402 6.114778 6.040613 43 H 4.453688 5.044316 4.676127 5.091554 5.453681 44 H 2.650867 1.086822 2.180833 2.667086 4.136708 45 H 3.278125 1.087565 2.157058 2.841152 4.206697 46 H 6.165313 4.168766 2.766968 2.156114 1.088133 47 H 6.755119 4.688677 3.499454 2.165370 1.088581 48 H 5.812233 4.236030 2.803396 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717082 6.598857 5.685904 0.000000 20 C 3.586091 2.530682 1.466167 4.219824 0.000000 21 C 4.712337 3.018716 2.496326 3.709327 1.398252 22 C 5.963142 4.394682 3.763919 2.447067 2.416751 23 C 6.306027 5.195731 4.258191 1.427720 2.792105 24 C 5.521079 4.934831 3.752697 2.447982 2.416780 25 C 4.140596 3.757454 2.478329 3.711136 1.397661 26 C 3.835240 6.192401 5.727864 10.277362 6.743694 27 C 4.831651 7.194092 6.541532 10.561869 7.379005 28 C 6.074314 8.471394 7.885281 11.906729 8.755024 29 C 6.521298 8.908963 8.511958 12.922796 9.527373 30 C 5.825087 8.127469 7.909772 12.699405 9.051047 31 C 4.495733 6.774621 6.558650 11.440354 7.717176 32 H 7.043072 8.465376 7.693659 10.053744 7.990185 33 H 5.483049 7.204096 7.028761 11.452489 8.019315 34 H 2.498448 4.243865 3.233172 7.104568 3.827123 35 H 2.116815 4.256534 4.325162 9.776916 5.690496 36 H 3.480137 1.076062 2.205824 6.595800 2.931685 37 H 4.821048 2.725007 2.720557 4.572257 2.154459 38 H 6.850542 5.055455 4.635704 2.665088 3.396883 39 H 6.158811 5.871966 4.619208 2.667281 3.396724 40 H 3.755348 4.025087 2.674278 4.583379 2.142896 41 H 4.854449 7.114021 6.284508 9.832516 6.940969 42 H 7.578765 9.968727 9.584189 13.946306 10.596225 43 H 6.468238 8.672345 8.596879 13.568367 9.808887 44 H 3.049306 4.665451 4.602114 9.545911 5.747126 45 H 2.623356 3.921473 3.446827 7.860731 4.308987 46 H 2.745622 4.789314 4.146966 8.477156 5.020482 47 H 2.700050 4.528939 4.396504 9.376377 5.559629 48 H 3.427317 5.715059 5.377670 10.154526 6.478319 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397042 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012189 9.055093 9.015275 7.911986 6.700178 27 C 8.711392 9.628413 9.393096 8.173884 7.079439 28 C 10.088276 11.010324 10.757894 9.520387 8.445690 29 C 10.817747 11.836876 11.713368 10.535979 9.383835 30 C 10.270430 11.383247 11.420385 10.341324 9.107822 31 C 8.912958 10.044809 10.136593 9.106860 7.846138 32 H 8.879257 9.442896 9.191067 8.330533 7.694363 33 H 8.970045 10.022750 10.224647 9.403547 8.276999 34 H 5.160720 6.037906 5.861532 4.729867 3.552072 35 H 6.797337 8.060492 8.379228 7.515492 6.143622 36 H 2.914985 4.237335 5.264312 5.280518 4.285796 37 H 1.080935 2.127349 3.379671 3.861735 3.391939 38 H 2.141254 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149179 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296437 9.101378 8.733010 7.457210 6.460433 42 H 11.892824 12.903416 12.754383 11.557537 10.424636 43 H 10.976492 12.139639 12.262319 11.233689 9.970277 44 H 6.692611 7.867285 8.214371 7.467721 6.220922 45 H 5.283442 6.336405 6.570701 5.817372 4.652634 46 H 6.374858 7.348550 7.216759 6.058004 4.837637 47 H 6.758703 7.900280 8.039752 7.068717 5.767688 48 H 7.786816 8.873798 8.856105 7.736097 6.465925 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711785 2.385289 1.380147 32 H 5.176915 5.176557 5.772347 6.335023 6.329306 33 H 3.348010 4.237426 4.660361 4.381977 3.514949 34 H 3.182843 3.590527 4.972465 5.854366 5.615844 35 H 2.705999 3.936617 4.874308 4.943874 4.031678 36 H 7.235648 8.262784 9.533154 9.935386 9.105478 37 H 8.309205 9.146068 10.504720 11.118298 10.448011 38 H 10.029802 10.650137 12.032714 12.826642 12.324542 39 H 8.139355 8.219545 9.518578 10.628906 10.574027 40 H 5.883848 6.142785 7.490300 8.483739 8.304217 41 H 2.140754 1.078111 2.142420 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888948 4.185179 5.163153 5.223263 4.252038 45 H 3.444739 4.433513 5.670026 6.125382 5.452869 46 H 3.359481 3.616174 4.721969 5.487664 5.324549 47 H 3.997925 4.616549 5.528308 5.915551 5.449096 48 H 2.664476 3.042585 3.799983 4.217535 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774599 0.000000 33 H 2.902167 4.150440 0.000000 34 H 4.417800 5.331286 5.207667 0.000000 35 H 2.797024 7.017865 4.409606 3.507360 0.000000 36 H 7.756312 9.310140 8.046179 5.279189 5.197189 37 H 9.072862 9.301063 9.026181 5.700288 6.817874 38 H 10.971876 10.242412 10.818398 7.063368 8.931871 39 H 9.411408 8.364360 9.787016 4.994609 8.045867 40 H 7.099449 7.196883 7.761735 2.742030 5.591219 41 H 3.357700 5.078641 4.931183 3.150415 4.414832 42 H 3.376613 7.025098 5.155010 6.903196 5.941824 43 H 2.128704 7.013772 3.758957 6.533451 4.522014 44 H 2.962231 5.150011 2.559393 3.528085 2.456512 45 H 4.131976 4.665035 3.718598 2.379874 3.252103 46 H 4.351661 7.432440 6.365582 2.576230 3.053653 47 H 4.501215 8.585674 6.689795 3.866880 2.513068 48 H 3.200023 7.616045 5.752952 3.671834 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693501 2.452774 0.000000 39 H 6.293865 4.941992 4.287731 0.000000 40 H 4.756020 4.283206 4.941578 2.469165 0.000000 41 H 8.187323 8.843022 10.147128 7.398563 5.472360 42 H 10.990446 12.196713 13.897854 11.612045 9.505219 43 H 9.597232 11.068624 13.046760 11.520574 9.212961 44 H 5.528192 6.684864 8.666020 8.017347 5.815081 45 H 4.820911 5.454457 7.177348 6.353870 4.313860 46 H 5.806252 6.818404 8.372583 6.278602 3.954958 47 H 5.431183 6.955507 8.830769 7.476106 5.102043 48 H 6.719106 8.079673 9.865058 7.988414 5.618394 41 42 43 44 45 41 H 0.000000 42 H 4.276037 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643399 6.232713 4.704618 0.000000 45 H 4.474893 7.182295 6.118877 1.768568 0.000000 46 H 3.380562 6.440107 6.187554 4.648971 4.321489 47 H 4.729859 6.819833 6.074915 4.773859 4.900820 48 H 3.322955 5.107471 4.707068 4.427752 4.771769 46 47 48 46 H 0.000000 47 H 1.770357 0.000000 48 H 1.767768 1.767758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392852 0.0703504 0.0656582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8241342552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7843071716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000031 -0.000012 0.000011 Rot= 1.000000 0.000000 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2735 2687. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000567 0.000001279 -0.000000241 2 9 0.000001319 0.000001467 0.000000509 3 9 0.000000916 0.000000305 -0.000000035 4 8 -0.000000171 -0.000000719 -0.000000317 5 7 0.000001264 0.000000120 0.000000137 6 7 0.000000785 -0.000000604 0.000000731 7 7 0.000002392 -0.000000179 0.000001066 8 7 -0.000001143 0.000000334 -0.000000258 9 7 -0.000002448 -0.000002933 -0.000001001 10 6 0.000001915 -0.000001374 0.000000878 11 6 0.000001865 -0.000000255 0.000001771 12 6 0.000000573 -0.000000606 0.000000456 13 6 0.000000498 0.000000905 -0.000000082 14 6 -0.000000489 0.000000622 -0.000000297 15 6 -0.000000387 0.000001347 -0.000000221 16 6 0.000000955 0.000000418 -0.000000257 17 6 -0.000000768 0.000000335 -0.000000657 18 6 -0.000000564 0.000000154 -0.000000311 19 6 -0.000001748 -0.000002887 -0.000000744 20 6 -0.000000927 -0.000000735 -0.000000524 21 6 -0.000001208 -0.000000912 -0.000000847 22 6 -0.000001192 -0.000001633 -0.000000730 23 6 -0.000002120 -0.000001631 -0.000000889 24 6 -0.000001575 -0.000001783 -0.000000517 25 6 -0.000001660 -0.000000930 -0.000000477 26 6 0.000000374 0.000000824 0.000000475 27 6 0.000000522 0.000000490 0.000000114 28 6 0.000000206 0.000000840 0.000001100 29 6 0.000001234 0.000001319 0.000000238 30 6 0.000001425 0.000001480 0.000000381 31 6 0.000001047 0.000001103 0.000000842 32 1 0.000001733 -0.000001419 0.000000976 33 1 0.000002076 0.000000467 0.000001049 34 1 -0.000000072 -0.000000092 0.000000078 35 1 0.000000202 0.000001566 0.000000119 36 1 -0.000000706 0.000000561 -0.000000450 37 1 -0.000001045 -0.000000573 -0.000000485 38 1 -0.000001546 -0.000001664 -0.000000731 39 1 -0.000001878 -0.000002034 -0.000000753 40 1 -0.000001271 -0.000000931 -0.000000617 41 1 0.000000182 0.000000002 -0.000000042 42 1 0.000001287 0.000001466 0.000000633 43 1 0.000001625 0.000001972 0.000000722 44 1 0.000000977 0.000000785 0.000000326 45 1 0.000000522 0.000000027 0.000000417 46 1 -0.000001002 0.000000760 -0.000000580 47 1 -0.000000990 0.000001479 -0.000000663 48 1 -0.000000417 0.000001467 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002933 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000713 RMS 0.000000140 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= -9.41D-11 DEPred=-9.94D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 9.27D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00225 0.00331 0.00466 0.00706 Eigenvalues --- 0.00876 0.01116 0.01326 0.01689 0.01722 Eigenvalues --- 0.01841 0.01874 0.01939 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02216 0.02227 0.02229 Eigenvalues --- 0.02250 0.02257 0.02260 0.02268 0.02282 Eigenvalues --- 0.02300 0.02309 0.02313 0.02326 0.02385 Eigenvalues --- 0.02460 0.02572 0.02596 0.03733 0.04584 Eigenvalues --- 0.04783 0.05018 0.05381 0.05517 0.05596 Eigenvalues --- 0.05711 0.05956 0.06480 0.06733 0.07240 Eigenvalues --- 0.07495 0.08254 0.08282 0.09497 0.12794 Eigenvalues --- 0.15346 0.15722 0.15816 0.15946 0.15996 Eigenvalues --- 0.15999 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16019 0.16166 0.16184 0.16560 0.17230 Eigenvalues --- 0.19056 0.19710 0.20613 0.22038 0.22325 Eigenvalues --- 0.22736 0.22948 0.23383 0.23789 0.24095 Eigenvalues --- 0.24343 0.24609 0.24878 0.24993 0.25010 Eigenvalues --- 0.25410 0.25824 0.25981 0.26516 0.26977 Eigenvalues --- 0.29427 0.29844 0.30673 0.31072 0.32024 Eigenvalues --- 0.33560 0.34583 0.34687 0.35003 0.35028 Eigenvalues --- 0.35117 0.35213 0.35409 0.35853 0.35951 Eigenvalues --- 0.35977 0.35999 0.36012 0.36069 0.36172 Eigenvalues --- 0.36417 0.36473 0.36529 0.36955 0.38607 Eigenvalues --- 0.39431 0.40488 0.41716 0.42276 0.42911 Eigenvalues --- 0.43748 0.44329 0.46114 0.46523 0.47193 Eigenvalues --- 0.47328 0.47547 0.47852 0.48153 0.48430 Eigenvalues --- 0.48952 0.50388 0.50677 0.52441 0.52848 Eigenvalues --- 0.53211 0.53770 0.55044 0.56291 0.60650 Eigenvalues --- 0.64853 0.70926 1.29465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.20484697D-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= 1.57755956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 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0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.764269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900766 8.090911 6.694032 2 9 0 -1.723598 11.016816 3.033670 3 9 0 2.311122 9.211240 -0.086286 4 8 0 1.182480 8.320991 4.470152 5 7 0 1.081492 11.278851 4.989423 6 7 0 2.355101 11.067861 5.378317 7 7 0 2.183420 13.004732 4.225270 8 7 0 -0.474351 7.323273 6.509517 9 7 0 3.564398 4.010927 12.041746 10 6 0 2.971796 12.129580 4.897583 11 6 0 1.001195 12.430698 4.300994 12 6 0 0.044743 10.309839 5.235362 13 6 0 0.064242 9.133186 4.230342 14 6 0 -1.252282 8.309434 4.388230 15 6 0 -1.246088 7.079313 3.480134 16 6 0 -1.420535 7.885674 5.816483 17 6 0 -2.169474 7.369072 8.064596 18 6 0 -0.874041 7.026995 7.792593 19 6 0 2.813703 4.524000 11.323182 20 6 0 0.071490 6.388578 8.713484 21 6 0 -0.191000 6.312053 10.084744 22 6 0 0.701877 5.700256 10.942724 23 6 0 1.886962 5.155079 10.439284 24 6 0 2.162928 5.231758 9.071919 25 6 0 1.260626 5.843226 8.221549 26 6 0 0.183187 9.635533 2.803987 27 6 0 1.216711 9.193209 1.985014 28 6 0 1.305887 9.653690 0.684421 29 6 0 0.399087 10.549126 0.148826 30 6 0 -0.633372 11.001668 0.958234 31 6 0 -0.719165 10.539100 2.255723 32 1 0 4.028145 12.281125 5.043944 33 1 0 0.073619 12.798889 3.895121 34 1 0 1.028596 7.882540 5.322477 35 1 0 -2.084131 8.959695 4.117361 36 1 0 -2.727573 7.220959 8.972614 37 1 0 -1.093545 6.747625 10.489849 38 1 0 0.493987 5.647198 12.001442 39 1 0 3.079368 4.810741 8.684699 40 1 0 1.467063 5.897949 7.163111 41 1 0 1.944585 8.498235 2.371710 42 1 0 0.505980 10.884613 -0.871761 43 1 0 -1.366791 11.708149 0.598832 44 1 0 -0.910092 10.827576 5.197683 45 1 0 0.190089 9.913146 6.237513 46 1 0 -0.387962 6.452612 3.714439 47 1 0 -2.155255 6.497287 3.620382 48 1 0 -1.183218 7.378007 2.435291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831656 0.000000 3 F 8.625058 5.410470 0.000000 4 O 4.655263 4.216188 4.777814 0.000000 5 N 5.378386 3.429601 5.616923 3.004793 0.000000 6 N 6.182028 4.704865 5.771556 3.121714 1.348270 7 N 7.489284 4.542743 5.744249 4.795756 2.185598 8 N 2.551628 5.223446 7.404586 2.810612 4.514192 9 N 9.329665 12.577393 13.255305 9.032121 10.427022 10 C 7.350174 5.172923 5.813101 4.229622 2.074951 11 C 6.307589 3.321095 5.597235 4.117180 1.344297 12 C 3.965777 2.911064 5.887557 2.415680 1.440249 13 C 3.993417 2.859451 4.867016 1.402720 2.492966 14 C 2.842881 3.063803 5.790717 2.436167 3.824313 15 C 3.753722 3.991400 5.469754 2.901695 5.033061 16 C 1.733003 4.199994 7.108099 2.962734 4.296256 17 C 1.712975 6.230173 9.481888 5.006173 5.942376 18 C 2.538970 6.267995 8.774561 4.116104 5.455286 19 C 8.173557 11.465591 12.344990 8.002628 9.420460 20 C 3.976233 7.543422 9.508908 4.793160 6.229246 21 C 4.690852 8.614017 10.868107 6.119307 7.228458 22 C 6.061819 9.833711 11.685707 6.999530 8.167412 23 C 6.750434 10.111341 11.288046 6.793367 8.237132 24 C 6.282524 9.221303 9.986539 5.628579 7.375880 25 C 4.970169 7.911114 9.025918 4.496488 6.326512 26 C 5.198949 2.365698 3.614112 2.345786 2.878121 27 C 6.351656 3.615334 2.342721 2.633979 3.659872 28 C 7.500242 4.068766 1.341734 4.015355 4.607010 29 C 7.731207 3.612042 2.345441 4.924647 4.942626 30 C 6.820041 2.344409 3.600930 4.776706 4.389542 31 C 5.518296 1.357313 4.053500 3.666054 3.355997 32 H 8.263806 6.222718 6.220259 4.910164 3.112922 33 H 6.232650 2.673550 5.807689 4.648850 2.126928 34 H 4.167069 4.757825 5.715334 0.970762 3.413012 35 H 2.839175 2.352895 6.087049 3.347111 4.019969 36 H 2.445148 7.119519 10.555252 6.063889 6.844069 37 H 4.413468 8.614962 11.380501 6.625143 7.451005 38 H 6.757565 10.685102 12.732539 8.021441 9.012718 39 H 7.105229 9.670470 9.843007 5.803658 7.712524 40 H 4.909893 7.309953 8.015242 3.633752 5.816158 41 H 6.505828 4.498556 2.585435 2.239571 3.915249 42 H 8.755107 4.498987 2.583734 5.963710 5.902552 43 H 7.251823 2.556107 4.497887 5.740970 5.045362 44 H 3.700159 2.319603 6.396022 3.345314 2.052664 45 H 3.616951 3.891645 6.706854 2.577473 2.053650 46 H 4.228023 4.804095 5.416696 2.555040 5.203601 47 H 3.541574 4.577849 6.407297 3.897240 5.934152 48 H 4.647051 3.727063 4.682895 3.259816 5.183540 6 7 8 9 10 6 N 0.000000 7 N 2.260633 0.000000 8 N 4.827768 6.675365 0.000000 9 N 9.780798 11.995537 7.608461 0.000000 10 C 1.318584 1.356256 6.129832 10.830640 0.000000 11 C 2.202501 1.316398 5.756787 11.720998 2.080831 12 C 2.435730 3.585620 3.288238 9.919230 3.463118 13 C 3.210739 4.413594 2.959814 9.975302 4.228174 14 C 4.647838 5.820346 2.465268 10.012685 5.718023 15 C 5.699137 6.886751 3.135642 10.288681 6.730891 16 C 4.957189 6.459505 1.300713 8.866629 6.176380 17 C 6.431866 8.090041 2.300828 7.744168 7.689281 18 C 5.708299 7.603104 1.376160 6.844830 7.014835 19 C 8.852901 11.077023 6.466730 1.158931 9.957819 20 C 6.183357 8.269087 2.455416 5.378750 7.478768 21 C 7.158966 9.206696 3.726272 4.819549 8.411512 22 C 7.906135 10.033670 4.865288 3.500815 9.112215 23 C 7.797021 10.015933 5.071483 2.586650 8.973905 24 C 6.909394 9.160216 4.230317 3.503486 8.103042 25 C 6.048029 8.252816 2.851621 4.822716 7.314034 26 C 3.660047 4.168031 4.416996 11.331592 4.287161 27 C 4.040390 4.525592 5.179525 11.554459 4.492845 28 C 5.013320 4.953499 6.521643 12.881400 5.162946 29 C 5.607374 5.082445 7.185221 13.935881 5.627376 30 C 5.335961 4.756060 6.661277 13.759941 5.457828 31 C 4.413761 4.287594 5.338186 12.519272 4.809599 32 H 2.093536 2.144025 6.855703 10.843453 1.077154 33 H 3.225134 2.145374 6.092430 12.481238 3.138843 34 H 3.450942 5.364171 1.995167 8.158937 4.689766 35 H 5.073574 5.880983 3.315370 10.917512 6.018248 36 H 7.317868 8.950260 3.339809 7.701478 8.554720 37 H 7.528968 9.441125 4.069130 5.620883 8.761613 38 H 8.758602 10.837727 5.823070 3.479429 9.931043 39 H 7.113950 9.371805 4.865507 3.484927 8.241312 40 H 5.540947 7.723370 2.495561 5.635667 6.799269 41 H 3.976328 4.878652 4.934899 10.782825 4.541130 42 H 6.520452 5.769613 8.253935 14.945237 6.396524 43 H 6.091463 5.237956 7.413486 14.645959 6.122107 44 H 3.279001 3.905818 3.767083 10.645607 4.105402 45 H 2.599781 4.192898 2.687547 8.939310 3.800774 46 H 5.620801 7.057140 2.928818 9.535566 6.701922 47 H 6.657611 7.844542 3.443079 10.479303 7.722733 48 H 5.898823 6.796934 4.135795 11.232144 6.775283 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428770 1.547565 0.000000 14 C 4.697935 2.530124 1.561003 0.000000 15 C 5.861861 3.896584 2.549151 1.529011 0.000000 16 C 5.368308 2.891594 2.505332 1.499262 2.477736 17 C 7.059596 4.642783 4.775257 3.903996 4.685498 18 C 6.701327 4.261532 4.243352 3.657513 4.328794 19 C 10.729035 8.843338 8.894521 8.885680 9.193744 20 C 7.539339 5.241597 5.256566 4.914253 5.440687 21 C 8.503582 6.289227 6.503688 6.129120 6.732218 22 C 9.460498 7.365736 7.566218 7.320379 7.834961 23 C 9.560221 7.552889 7.595959 7.511329 7.870734 24 C 8.714132 6.707666 6.562506 6.562979 6.804624 25 C 7.670257 5.508749 5.308945 5.204923 5.503866 26 C 3.274617 2.526943 1.516902 2.515738 3.005705 27 C 3.986421 3.631134 2.524537 3.557026 3.573418 28 C 4.569924 4.767817 3.792910 4.697814 4.577773 29 C 4.598190 5.104475 4.333103 5.071073 5.083681 30 C 3.985973 4.385464 3.832047 4.404094 4.703219 31 C 3.274281 3.084536 2.547438 3.131007 3.707688 32 H 3.120380 4.448606 5.126792 6.639819 7.571121 33 H 1.077356 2.827092 3.681011 4.707056 5.884504 34 H 4.661537 2.620561 1.920118 2.501492 3.035389 35 H 4.647669 2.757703 2.158326 1.090038 2.155043 36 H 7.929006 5.585156 5.825803 4.937392 5.690536 37 H 8.659514 6.449396 6.797999 6.300333 7.019216 38 H 10.274727 8.229330 8.527999 8.252148 8.814278 39 H 9.033240 7.165679 6.900421 7.033043 7.137471 40 H 7.147417 5.020358 4.586480 4.572753 4.724524 41 H 4.480669 3.884818 2.719074 3.784436 3.663650 42 H 5.421532 6.151427 5.412401 6.114780 6.040615 43 H 4.453699 5.044314 4.676126 5.091553 5.453676 44 H 2.650862 1.086822 2.180833 2.667086 4.136707 45 H 3.278120 1.087565 2.157061 2.841157 4.206703 46 H 6.165332 4.168770 2.766970 2.156115 1.088132 47 H 6.755130 4.688679 3.499455 2.165370 1.088581 48 H 5.812246 4.236028 2.803394 2.164786 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717082 6.598854 5.685903 0.000000 20 C 3.586091 2.530680 1.466167 4.219823 0.000000 21 C 4.712334 3.018716 2.496326 3.709327 1.398252 22 C 5.963140 4.394682 3.763918 2.447067 2.416751 23 C 6.306027 5.195727 4.258190 1.427720 2.792104 24 C 5.521082 4.934828 3.752697 2.447982 2.416780 25 C 4.140599 3.757450 2.478329 3.711136 1.397661 26 C 3.835240 6.192404 5.727861 10.277357 6.743690 27 C 4.831653 7.194097 6.541536 10.561879 7.379011 28 C 6.074316 8.471398 7.885285 11.906740 8.755030 29 C 6.521298 8.908965 8.511958 12.922799 9.527373 30 C 5.825086 8.127468 7.909766 12.699396 9.051041 31 C 4.495731 6.774619 6.558642 11.440340 7.717165 32 H 7.043075 8.465404 7.693658 10.053690 7.990166 33 H 5.483047 7.204089 7.028734 11.452421 8.019271 34 H 2.498458 4.243880 3.233180 7.104566 3.827127 35 H 2.116813 4.256528 4.325157 9.776913 5.690492 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821040 2.725009 2.720556 4.572257 2.154459 38 H 6.850539 5.055455 4.635704 2.665087 3.396883 39 H 6.158815 5.871962 4.619208 2.667281 3.396724 40 H 3.755354 4.025082 2.674277 4.583379 2.142895 41 H 4.854453 7.114031 6.284518 9.832536 6.940982 42 H 7.578766 9.968728 9.584190 13.946312 10.596227 43 H 6.468236 8.672341 8.596871 13.568353 9.808877 44 H 3.049304 4.665456 4.602094 9.545861 5.747092 45 H 2.623360 3.921489 3.446812 7.860679 4.308953 46 H 2.745626 4.789316 4.146990 8.477215 5.020523 47 H 2.700054 4.528935 4.396526 9.376435 5.559668 48 H 3.427317 5.715055 5.377684 10.154572 6.478346 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780977 2.419520 1.397042 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012175 9.055081 9.015269 7.911990 6.700183 27 C 8.711391 9.628414 9.393105 8.173900 7.079455 28 C 10.088274 11.010325 10.757904 9.520406 8.445708 29 C 10.817738 11.836869 11.713370 10.535992 9.383848 30 C 10.270412 11.383229 11.420377 10.341327 9.107826 31 C 8.912937 10.044787 10.136580 9.106858 7.846138 32 H 8.879227 9.442855 9.191022 8.330498 7.694341 33 H 8.969977 10.022675 10.224584 9.403506 8.276969 34 H 5.160719 6.037904 5.861531 4.729870 3.552078 35 H 6.797324 8.060482 8.379224 7.515496 6.143626 36 H 2.914986 4.237334 5.264306 5.280510 4.285788 37 H 1.080935 2.127350 3.379672 3.861735 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861833 39 H 3.861266 3.397408 2.149179 1.080304 2.142045 40 H 3.384759 3.861356 3.385481 2.138126 1.079769 41 H 8.296445 9.101390 8.733027 7.457234 6.460456 42 H 11.892816 12.903410 12.754388 11.557552 10.424651 43 H 10.976468 12.139615 12.262305 11.233688 9.970278 44 H 6.692563 7.867233 8.214324 7.467686 6.220895 45 H 5.283397 6.336354 6.570651 5.817332 4.652601 46 H 6.374899 7.348599 7.216815 6.058062 4.837689 47 H 6.758741 7.900327 8.039805 7.068771 5.767736 48 H 7.786840 8.873830 8.856146 7.736143 6.465965 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398613 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437191 2.783453 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711785 2.385289 1.380148 32 H 5.176897 5.176528 5.772308 6.334987 6.329279 33 H 3.348045 4.237464 4.660403 4.382020 3.514989 34 H 3.182844 3.590529 4.972467 5.854368 5.615845 35 H 2.706001 3.936622 4.874313 4.943878 4.031679 36 H 7.235652 8.262790 9.533159 9.935388 9.105478 37 H 8.309184 9.146058 10.504709 11.118278 10.447982 38 H 10.029785 10.650134 12.032710 12.826628 12.324517 39 H 8.139365 8.219568 9.518605 10.628928 10.574038 40 H 5.883863 6.142809 7.490327 8.483762 8.304233 41 H 2.140755 1.078111 2.142418 3.396458 3.861471 42 H 3.895576 3.395165 2.139328 1.079618 2.158867 43 H 3.400129 3.862759 3.372141 2.159668 1.079902 44 H 2.888946 4.185175 5.163148 5.223260 4.252036 45 H 3.444738 4.433511 5.670023 6.125379 5.452867 46 H 3.359482 3.616180 4.721973 5.487665 5.324547 47 H 3.997925 4.616555 5.528314 5.915552 5.449092 48 H 2.664474 3.042592 3.799990 4.217535 3.951575 31 32 33 34 35 31 C 0.000000 32 H 5.774580 0.000000 33 H 2.902203 4.150439 0.000000 34 H 4.417800 5.331269 5.207669 0.000000 35 H 2.797024 7.017861 4.409613 3.507369 0.000000 36 H 7.756312 9.310180 8.046174 5.279204 5.197183 37 H 9.072831 9.301033 9.026101 5.700285 6.817853 38 H 10.971849 10.242364 10.818310 7.063365 8.931857 39 H 9.411412 8.364324 9.786986 4.994612 8.045877 40 H 7.099460 7.196871 7.761728 2.742041 5.591231 41 H 3.357700 5.078614 4.931220 3.150419 4.414838 42 H 3.376613 7.025059 5.155052 6.903199 5.941828 43 H 2.128705 7.013747 3.758992 6.533451 4.522014 44 H 2.962229 5.150012 2.559381 3.528077 2.456511 45 H 4.131975 4.665041 3.718586 2.379863 3.252106 46 H 4.351658 7.432439 6.365606 2.576260 3.053653 47 H 4.501210 8.585671 6.689810 3.866906 2.513066 48 H 3.200015 7.616032 5.752974 3.671855 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.279495 0.000000 38 H 4.693503 2.452776 0.000000 39 H 6.293855 4.941993 4.287731 0.000000 40 H 4.756010 4.283205 4.941578 2.469166 0.000000 41 H 8.187333 8.843023 10.147136 7.398593 5.472389 42 H 10.990448 12.196693 13.897841 11.612070 9.505244 43 H 9.597230 11.068589 13.046728 11.520582 9.212975 44 H 5.528203 6.684809 8.665961 8.017318 5.815067 45 H 4.820933 5.454411 7.177293 6.353833 4.313839 46 H 5.806250 6.818436 8.372631 6.278663 3.955011 47 H 5.431173 6.955536 8.830815 7.476164 5.102090 48 H 6.719099 8.079686 9.865088 7.988467 5.618438 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940835 2.519549 0.000000 44 H 4.643397 6.232709 4.704616 0.000000 45 H 4.474893 7.182292 6.118875 1.768566 0.000000 46 H 3.380572 6.440108 6.187550 4.648972 4.321498 47 H 4.729869 6.819835 6.074909 4.773857 4.900827 48 H 3.322966 5.107471 4.707060 4.427746 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767769 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703507 0.0656582 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245026857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846756155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000074 -0.000012 0.000006 Rot= 1.000000 0.000000 0.000001 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3492 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000379 0.000001281 -0.000000141 2 9 0.000001237 0.000001488 0.000000598 3 9 0.000000746 0.000000350 0.000000021 4 8 0.000000321 -0.000000717 0.000000202 5 7 0.000000627 0.000000200 0.000000930 6 7 0.000001512 -0.000000855 0.000000377 7 7 0.000002498 -0.000000594 0.000001796 8 7 -0.000001131 0.000000523 -0.000000417 9 7 -0.000002667 -0.000002839 -0.000001218 10 6 0.000001954 -0.000000765 0.000000707 11 6 0.000001341 -0.000001015 0.000000861 12 6 0.000000867 -0.000000371 0.000000465 13 6 -0.000000342 0.000001041 0.000000170 14 6 0.000000598 0.000001012 -0.000000204 15 6 -0.000000839 0.000001315 -0.000000178 16 6 0.000000187 0.000000228 -0.000000054 17 6 -0.000000765 0.000000469 -0.000000556 18 6 -0.000000688 -0.000000135 -0.000000185 19 6 -0.000001528 -0.000002936 -0.000000571 20 6 -0.000001044 -0.000000690 -0.000000547 21 6 -0.000001061 -0.000001003 -0.000000674 22 6 -0.000001524 -0.000001454 -0.000001076 23 6 -0.000001847 -0.000001852 -0.000000648 24 6 -0.000001921 -0.000001542 -0.000000652 25 6 -0.000001342 -0.000001090 -0.000000538 26 6 0.000000771 0.000000589 0.000000087 27 6 0.000000709 0.000000118 0.000000290 28 6 0.000000052 0.000001109 0.000000629 29 6 0.000001563 0.000001106 0.000000214 30 6 0.000001355 0.000001373 0.000000802 31 6 0.000000792 0.000001720 0.000000352 32 1 0.000001784 -0.000001528 0.000001067 33 1 0.000002048 0.000000770 0.000000824 34 1 -0.000000265 -0.000000083 -0.000000225 35 1 0.000000137 0.000001633 0.000000008 36 1 -0.000000690 0.000000525 -0.000000430 37 1 -0.000001073 -0.000000567 -0.000000447 38 1 -0.000001549 -0.000001699 -0.000000627 39 1 -0.000001754 -0.000002057 -0.000000761 40 1 -0.000001226 -0.000000940 -0.000000626 41 1 0.000000064 0.000000191 0.000000060 42 1 0.000001336 0.000001450 0.000000640 43 1 0.000001586 0.000001985 0.000000753 44 1 0.000000893 0.000000784 0.000000221 45 1 0.000000644 -0.000000145 0.000000325 46 1 -0.000000835 0.000000777 -0.000000565 47 1 -0.000000871 0.000001515 -0.000000619 48 1 -0.000000281 0.000001327 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000139 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= -8.00D-11 DEPred=-4.76D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.43D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00157 0.00192 0.00344 0.00407 0.00681 Eigenvalues --- 0.00868 0.01120 0.01347 0.01685 0.01756 Eigenvalues --- 0.01840 0.01874 0.01939 0.02110 0.02124 Eigenvalues --- 0.02183 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02253 0.02256 0.02261 0.02269 0.02282 Eigenvalues --- 0.02299 0.02313 0.02315 0.02327 0.02388 Eigenvalues --- 0.02459 0.02584 0.02600 0.03724 0.04588 Eigenvalues --- 0.04803 0.05014 0.05392 0.05536 0.05632 Eigenvalues --- 0.05713 0.05967 0.06469 0.06738 0.07233 Eigenvalues --- 0.07499 0.08205 0.08287 0.09522 0.12798 Eigenvalues --- 0.15497 0.15722 0.15888 0.15966 0.15998 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16022 0.16178 0.16387 0.16564 0.17226 Eigenvalues --- 0.19059 0.19791 0.20723 0.22039 0.22327 Eigenvalues --- 0.22695 0.22957 0.23417 0.23790 0.24267 Eigenvalues --- 0.24307 0.24610 0.24880 0.24994 0.25022 Eigenvalues --- 0.25430 0.25840 0.25983 0.26224 0.27177 Eigenvalues --- 0.29449 0.29835 0.30841 0.31101 0.31979 Eigenvalues --- 0.33544 0.34619 0.34656 0.35007 0.35032 Eigenvalues --- 0.35109 0.35178 0.35413 0.35850 0.35951 Eigenvalues --- 0.35984 0.36000 0.36013 0.36058 0.36176 Eigenvalues --- 0.36416 0.36479 0.36536 0.36972 0.38846 Eigenvalues --- 0.39415 0.40417 0.41693 0.42311 0.42918 Eigenvalues --- 0.43695 0.44478 0.46115 0.46607 0.47234 Eigenvalues --- 0.47466 0.47641 0.47784 0.48032 0.48418 Eigenvalues --- 0.48986 0.50238 0.50718 0.52474 0.52857 Eigenvalues --- 0.53297 0.53678 0.55043 0.56381 0.60779 Eigenvalues --- 0.64937 0.71175 1.29487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.58561045D-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= 1.56503681D-03 Quartic linear search produced a step of -0.01939. Iteration 1 RMS(Cart)= 0.00004900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13789 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 -0.00000 0.00000 0.00000 1.88237 A18 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A42 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 -0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09139 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A65 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 -0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 -0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 -0.00000 -0.00000 -0.00000 2.15130 A84 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.13459 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D3 0.00570 0.00000 -0.00000 0.00000 0.00000 0.00570 D4 -3.11531 0.00000 -0.00000 -0.00001 -0.00001 -3.11531 D5 1.20137 -0.00000 0.00000 -0.00001 -0.00001 1.20136 D6 -0.89670 -0.00000 0.00000 -0.00001 -0.00001 -0.89671 D7 -2.97700 -0.00000 0.00000 -0.00001 -0.00001 -2.97701 D8 0.00636 0.00000 0.00000 0.00001 0.00001 0.00637 D9 3.07665 0.00000 -0.00000 0.00000 0.00000 3.07665 D10 -0.00842 -0.00000 -0.00000 -0.00001 -0.00001 -0.00843 D11 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 -0.00000 0.00000 -0.00001 -0.00001 -3.07261 D13 0.07971 0.00000 0.00000 -0.00000 -0.00000 0.07971 D14 -1.37889 0.00000 -0.00000 0.00000 0.00000 -1.37888 D15 2.76640 0.00000 -0.00000 0.00001 0.00001 2.76641 D16 0.71752 0.00000 -0.00000 0.00001 0.00000 0.71753 D17 1.67706 -0.00000 -0.00000 0.00000 0.00000 1.67707 D18 -0.46083 0.00000 -0.00000 0.00000 0.00000 -0.46083 D19 -2.50971 -0.00000 -0.00000 0.00000 0.00000 -2.50971 D20 -0.00250 0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 -0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00232 D23 -3.13556 -0.00000 -0.00000 -0.00000 -0.00000 -3.13556 D24 0.00631 0.00000 0.00000 0.00001 0.00001 0.00632 D25 3.13657 0.00000 -0.00000 0.00000 0.00000 3.13657 D26 -0.00568 0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14027 0.00000 0.00000 0.00001 0.00001 -3.14026 D28 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0.00000 0.00000 0.00000 0.00538 D101 3.13392 0.00000 -0.00000 0.00000 0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.096078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900783 8.090884 6.694028 2 9 0 -1.723587 11.016833 3.033679 3 9 0 2.311097 9.211216 -0.086299 4 8 0 1.182472 8.320980 4.470147 5 7 0 1.081517 11.278840 4.989415 6 7 0 2.355125 11.067835 5.378299 7 7 0 2.183458 13.004712 4.225262 8 7 0 -0.474353 7.323292 6.509527 9 7 0 3.564414 4.010964 12.041756 10 6 0 2.971829 12.129550 4.897567 11 6 0 1.001229 12.430688 4.300986 12 6 0 0.044758 10.309840 5.235361 13 6 0 0.064241 9.133186 4.230343 14 6 0 -1.252290 8.309447 4.388238 15 6 0 -1.246116 7.079329 3.480138 16 6 0 -1.420540 7.885682 5.816490 17 6 0 -2.169491 7.369042 8.064590 18 6 0 -0.874049 7.026990 7.792595 19 6 0 2.813715 4.524029 11.323190 20 6 0 0.071485 6.388580 8.713488 21 6 0 -0.191044 6.311978 10.084736 22 6 0 0.701839 5.700190 10.942717 23 6 0 1.886969 5.155098 10.439291 24 6 0 2.162973 5.231852 9.071938 25 6 0 1.260666 5.843310 8.221566 26 6 0 0.183183 9.635531 2.803986 27 6 0 1.216698 9.193196 1.985007 28 6 0 1.305871 9.653677 0.684414 29 6 0 0.399077 10.549121 0.148824 30 6 0 -0.633373 11.001674 0.958238 31 6 0 -0.719163 10.539107 2.255728 32 1 0 4.028180 12.281085 5.043924 33 1 0 0.073655 12.798890 3.895117 34 1 0 1.028590 7.882538 5.322478 35 1 0 -2.084134 8.959718 4.117376 36 1 0 -2.727596 7.220913 8.972602 37 1 0 -1.093625 6.747480 10.489834 38 1 0 0.493917 5.647073 12.001425 39 1 0 3.079448 4.810901 8.684728 40 1 0 1.467134 5.898090 7.163138 41 1 0 1.944567 8.498215 2.371700 42 1 0 0.505968 10.884606 -0.871764 43 1 0 -1.366787 11.708162 0.598840 44 1 0 -0.910071 10.827588 5.197683 45 1 0 0.190103 9.913147 6.237512 46 1 0 -0.387991 6.452622 3.714430 47 1 0 -2.155285 6.497307 3.620396 48 1 0 -1.183258 7.378024 2.435295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625060 5.410470 0.000000 4 O 4.655272 4.216188 4.777815 0.000000 5 N 5.378427 3.429600 5.616922 3.004791 0.000000 6 N 6.182067 4.704863 5.771551 3.121709 1.348270 7 N 7.489327 4.542745 5.744255 4.795758 2.185598 8 N 2.551627 5.223442 7.404587 2.810609 4.514181 9 N 9.329668 12.577384 13.255306 9.032117 10.426999 10 C 7.350215 5.172924 5.813103 4.229621 2.074951 11 C 6.307633 3.321095 5.597233 4.117179 1.344297 12 C 3.965815 2.911062 5.887557 2.415680 1.440249 13 C 3.993432 2.859451 4.867016 1.402721 2.492965 14 C 2.842880 3.063803 5.790716 2.436167 3.824312 15 C 3.753699 3.991396 5.469751 2.901698 5.033059 16 C 1.733003 4.199997 7.108099 2.962734 4.296261 17 C 1.712975 6.230190 9.481891 5.006182 5.942413 18 C 2.538971 6.268002 8.774564 4.116109 5.455299 19 C 8.173560 11.465583 12.344991 8.002624 9.420440 20 C 3.976234 7.543424 9.508911 4.793162 6.229248 21 C 4.690852 8.614044 10.868130 6.119333 7.228515 22 C 6.061820 9.833731 11.685727 6.999551 8.167454 23 C 6.750437 10.111337 11.288048 6.793364 8.237118 24 C 6.282527 9.221275 9.986520 5.628549 7.375812 25 C 4.970173 7.911085 9.025897 4.496455 6.326443 26 C 5.198962 2.365698 3.614112 2.345787 2.878119 27 C 6.351662 3.615334 2.342722 2.633980 3.659870 28 C 7.500247 4.068766 1.341734 4.015356 4.607008 29 C 7.731216 3.612042 2.345441 4.924648 4.942625 30 C 6.820054 2.344409 3.600930 4.776706 4.389540 31 C 5.518312 1.357313 4.053500 3.666055 3.355995 32 H 8.263846 6.222719 6.220262 4.910163 3.112923 33 H 6.232696 2.673551 5.807687 4.648851 2.126928 34 H 4.167077 4.757823 5.715337 0.970761 3.413004 35 H 2.839177 2.352895 6.087051 3.347110 4.019965 36 H 2.445147 7.119539 10.555255 6.063900 6.844113 37 H 4.413467 8.615014 11.380541 6.625190 7.451112 38 H 6.757564 10.685135 12.732570 8.021474 9.012789 39 H 7.105233 9.670423 9.842969 5.803608 7.712412 40 H 4.909899 7.309902 8.015199 3.633680 5.816034 41 H 6.505832 4.498556 2.585435 2.239572 3.915248 42 H 8.755115 4.498987 2.583734 5.963711 5.902550 43 H 7.251838 2.556107 4.497887 5.740971 5.045360 44 H 3.700206 2.319597 6.396018 3.345315 2.052664 45 H 3.616991 3.891642 6.706856 2.577474 2.053651 46 H 4.228005 4.804088 5.416683 2.555039 5.203597 47 H 3.541534 4.577850 6.407297 3.897240 5.934151 48 H 4.647028 3.727056 4.682899 3.259826 5.183541 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675355 0.000000 9 N 9.780770 11.995504 7.608463 0.000000 10 C 1.318584 1.356256 6.129820 10.830605 0.000000 11 C 2.202501 1.316399 5.756778 11.720972 2.080831 12 C 2.435731 3.585620 3.288229 9.919215 3.463118 13 C 3.210736 4.413596 2.959811 9.975296 4.228174 14 C 4.647835 5.820347 2.465270 10.012688 5.718022 15 C 5.699134 6.886752 3.135655 10.288700 6.730891 16 C 4.957192 6.459510 1.300712 8.866630 6.176385 17 C 6.431903 8.090079 2.300827 7.744172 7.689319 18 C 5.708312 7.603116 1.376160 6.844832 7.014847 19 C 8.852877 11.076994 6.466732 1.158931 9.957790 20 C 6.183359 8.269088 2.455417 5.378752 7.478769 21 C 7.159029 9.206757 3.726277 4.819549 8.411577 22 C 7.906182 10.033715 4.865292 3.500815 9.112264 23 C 7.797003 10.015912 5.071484 2.586650 8.973884 24 C 6.909311 9.160133 4.230314 3.503487 8.102953 25 C 6.047947 8.252737 2.851616 4.822716 7.313949 26 C 3.660043 4.168034 4.416994 11.331587 4.287162 27 C 4.040386 4.525597 5.179524 11.554457 4.492846 28 C 5.013315 4.953504 6.521643 12.881398 5.162947 29 C 5.607370 5.082450 7.185221 13.935877 5.627377 30 C 5.335958 4.756065 6.661276 13.759935 5.457830 31 C 4.413758 4.287597 5.338184 12.519266 4.809600 32 H 2.093536 2.144025 6.855691 10.843413 1.077154 33 H 3.225134 2.145374 6.092424 12.481216 3.138843 34 H 3.450931 5.364165 1.995165 8.158933 4.689758 35 H 5.073569 5.880983 3.315369 10.917511 6.018246 36 H 7.317915 8.950308 3.339809 7.701485 8.554768 37 H 7.529086 9.441244 4.069140 5.620881 8.761737 38 H 8.758685 10.837810 5.823075 3.479429 9.931130 39 H 7.113813 9.371668 4.865501 3.484928 8.241164 40 H 5.540798 7.723232 2.495552 5.635666 6.799118 41 H 3.976322 4.878655 4.934899 10.782825 4.541130 42 H 6.520448 5.769619 8.253935 14.945234 6.396526 43 H 6.091460 5.237960 7.413484 14.645952 6.122108 44 H 3.279002 3.905816 3.767078 10.645596 4.105402 45 H 2.599784 4.192898 2.687535 8.939294 3.800775 46 H 5.620795 7.057137 2.928838 9.535594 6.701918 47 H 6.657608 7.844544 3.443088 10.479320 7.722733 48 H 5.898825 6.796939 4.135808 11.232167 6.775288 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428769 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861859 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891600 2.505334 1.499263 2.477735 17 C 7.059634 4.642815 4.775271 3.903996 4.685483 18 C 6.701340 4.261545 4.243359 3.657515 4.328795 19 C 10.729013 8.843326 8.894516 8.885682 9.193762 20 C 7.539341 5.241600 5.256568 4.914255 5.440695 21 C 8.503640 6.289272 6.503715 6.129129 6.732215 22 C 9.460541 7.365769 7.566238 7.320385 7.834963 23 C 9.560205 7.552880 7.595956 7.511332 7.870749 24 C 8.714061 6.707617 6.562478 6.562976 6.804651 25 C 7.670189 5.508697 5.308915 5.204919 5.503893 26 C 3.274616 2.526942 1.516902 2.515737 3.005702 27 C 3.986419 3.631134 2.524537 3.557025 3.573416 28 C 4.569922 4.767816 3.792910 4.697813 4.577769 29 C 4.598188 5.104474 4.333103 5.071073 5.083677 30 C 3.985972 4.385462 3.832047 4.404094 4.703214 31 C 3.274280 3.084534 2.547438 3.131007 3.707684 32 H 3.120380 4.448607 5.126792 6.639818 7.571122 33 H 1.077356 2.827093 3.681012 4.707057 5.884503 34 H 4.661530 2.620555 1.920117 2.501494 3.035399 35 H 4.647666 2.757698 2.158325 1.090038 2.155043 36 H 7.929053 5.585194 5.825818 4.937391 5.690517 37 H 8.659625 6.449482 6.798049 6.300348 7.019203 38 H 10.274803 8.229385 8.528032 8.252158 8.814273 39 H 9.033124 7.165599 6.900374 7.033037 7.137508 40 H 7.147295 5.020261 4.586419 4.572743 4.724568 41 H 4.480666 3.884818 2.719075 3.784435 3.663650 42 H 5.421530 6.151426 5.412401 6.114780 6.040611 43 H 4.453698 5.044312 4.676126 5.091553 5.453672 44 H 2.650861 1.086822 2.180833 2.667086 4.136705 45 H 3.278120 1.087565 2.157061 2.841155 4.206704 46 H 6.165326 4.168769 2.766966 2.156115 1.088133 47 H 6.755130 4.688678 3.499454 2.165371 1.088581 48 H 5.812245 4.236029 2.803398 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219824 0.000000 21 C 4.712338 3.018713 2.496326 3.709327 1.398252 22 C 5.963143 4.394681 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792105 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140596 3.757456 2.478330 3.711137 1.397661 26 C 3.835241 6.192415 5.727866 10.277354 6.743692 27 C 4.831653 7.194104 6.541540 10.561877 7.379013 28 C 6.074316 8.471404 7.885288 11.906739 8.755032 29 C 6.521300 8.908973 8.511962 12.922797 9.527376 30 C 5.825088 8.127479 7.909772 12.699392 9.051043 31 C 4.495733 6.774632 6.558648 11.440335 7.717167 32 H 7.043079 8.465442 7.693670 10.053657 7.990166 33 H 5.483055 7.204128 7.028749 11.452402 8.019275 34 H 2.498459 4.243888 3.233185 7.104562 3.827129 35 H 2.116813 4.256528 4.325157 9.776913 5.690491 36 H 3.480137 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.725002 2.720557 4.572256 2.154459 38 H 6.850544 5.055452 4.635704 2.665087 3.396883 39 H 6.158811 5.871968 4.619208 2.667282 3.396724 40 H 3.755349 4.025091 2.674279 4.583378 2.142896 41 H 4.854453 7.114035 6.284521 9.832536 6.940985 42 H 7.578767 9.968736 9.584194 13.946309 10.596230 43 H 6.468239 8.672354 8.596876 13.568348 9.808879 44 H 3.049313 4.665494 4.602110 9.545852 5.747098 45 H 2.623365 3.921526 3.446826 7.860665 4.308956 46 H 2.745628 4.789307 4.146997 8.477242 5.020538 47 H 2.700049 4.528905 4.396518 9.376450 5.559668 48 H 3.427317 5.715041 5.377686 10.154593 6.478356 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055101 9.015267 7.911964 6.700156 27 C 8.711415 9.628434 9.393104 8.173877 7.079431 28 C 10.088298 11.010345 10.757904 9.520384 8.445685 29 C 10.817762 11.836889 11.713369 10.535969 9.383824 30 C 10.270437 11.383249 11.420374 10.341302 9.107801 31 C 8.912963 10.044807 10.136577 9.106832 7.846111 32 H 8.879294 9.442907 9.190998 8.330400 7.694250 33 H 8.970032 10.022715 10.224572 9.403445 8.276910 34 H 5.160743 6.037922 5.861529 4.729843 3.552045 35 H 6.797331 8.060487 8.379224 7.515490 6.143619 36 H 2.914979 4.237332 5.264312 5.280521 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101410 8.733028 7.457212 6.460432 42 H 11.892840 12.903430 12.754387 11.557530 10.424629 43 H 10.976493 12.139635 12.262302 11.233663 9.970253 44 H 6.692610 7.867267 8.214319 7.467644 6.220852 45 H 5.283448 6.336390 6.570642 5.817277 4.652542 46 H 6.374901 7.348607 7.216839 6.058101 4.837728 47 H 6.758718 7.900312 8.039817 7.068807 5.767772 48 H 7.786841 8.873835 8.856164 7.736171 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711785 2.385289 1.380148 32 H 5.176899 5.176530 5.772310 6.334990 6.329281 33 H 3.348044 4.237463 4.660401 4.382017 3.514987 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706001 3.936622 4.874314 4.943879 4.031680 36 H 7.235664 8.262798 9.533165 9.935397 9.105490 37 H 8.309232 9.146102 10.504752 11.118324 10.448030 38 H 10.029818 10.650166 12.032742 12.826661 12.324550 39 H 8.139320 8.219526 9.518564 10.628886 10.573994 40 H 5.883809 6.142758 7.490280 8.483716 8.304185 41 H 2.140755 1.078111 2.142418 3.396458 3.861471 42 H 3.895576 3.395165 2.139328 1.079618 2.158867 43 H 3.400129 3.862759 3.372141 2.159668 1.079902 44 H 2.888943 4.185172 5.163144 5.223255 4.252031 45 H 3.444738 4.433512 5.670023 6.125378 5.452866 46 H 3.359473 3.616168 4.721960 5.487652 5.324536 47 H 3.997925 4.616555 5.528314 5.915553 5.449094 48 H 2.664476 3.042597 3.799992 4.217533 3.951570 31 32 33 34 35 31 C 0.000000 32 H 5.774582 0.000000 33 H 2.902202 4.150440 0.000000 34 H 4.417800 5.331260 5.207665 0.000000 35 H 2.797025 7.017859 4.409613 3.507369 0.000000 36 H 7.756327 9.310228 8.046221 5.279213 5.197182 37 H 9.072881 9.301161 9.026206 5.700327 6.817868 38 H 10.971882 10.242458 10.818380 7.063393 8.931865 39 H 9.411367 8.364161 9.786885 4.994567 8.045866 40 H 7.099410 7.196711 7.761622 2.741968 5.591220 41 H 3.357700 5.078615 4.931218 3.150422 4.414838 42 H 3.376613 7.025062 5.155049 6.903200 5.941829 43 H 2.128704 7.013749 3.758989 6.533451 4.522016 44 H 2.962224 5.150012 2.559380 3.528073 2.456506 45 H 4.131973 4.665042 3.718586 2.379858 3.252100 46 H 4.351649 7.432435 6.365601 2.576273 3.053653 47 H 4.501212 8.585671 6.689812 3.866912 2.513069 48 H 3.200011 7.616038 5.752972 3.671870 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.279472 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293869 4.941992 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187339 8.843064 10.147168 7.398551 5.472337 42 H 10.990456 12.196738 13.897874 11.612029 9.505200 43 H 9.597244 11.068638 13.046761 11.520538 9.212929 44 H 5.528247 6.684896 8.666016 8.017248 5.814987 45 H 4.820975 5.454507 7.177353 6.353747 4.313732 46 H 5.806238 6.818428 8.372632 6.278713 3.955070 47 H 5.431137 6.955492 8.830788 7.476219 5.102156 48 H 6.719081 8.079679 9.865088 7.988504 5.618477 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940835 2.519550 0.000000 44 H 4.643395 6.232704 4.704610 0.000000 45 H 4.474895 7.182291 6.118873 1.768567 0.000000 46 H 3.380562 6.440094 6.187539 4.648971 4.321501 47 H 4.729869 6.819836 6.074911 4.773858 4.900826 48 H 3.322975 5.107469 4.707052 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767769 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8241073963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7842803321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000026 -0.000016 0.000021 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3093 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1423 953. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001191 -0.000000185 2 9 0.000001232 0.000001572 0.000000522 3 9 0.000000692 0.000000385 0.000000098 4 8 0.000000228 -0.000000579 0.000000014 5 7 0.000000996 -0.000000005 0.000000148 6 7 0.000001423 -0.000000769 0.000001098 7 7 0.000002365 -0.000000878 0.000000844 8 7 -0.000000937 0.000000204 -0.000000346 9 7 -0.000002460 -0.000002975 -0.000001062 10 6 0.000001691 -0.000000830 0.000000822 11 6 0.000001377 -0.000000199 0.000001878 12 6 0.000000937 -0.000000316 0.000000231 13 6 -0.000000226 0.000000938 0.000000150 14 6 0.000000337 0.000001037 -0.000000256 15 6 -0.000000740 0.000001280 -0.000000176 16 6 -0.000000047 0.000000422 -0.000000162 17 6 -0.000000604 0.000000500 -0.000000558 18 6 -0.000000714 -0.000000079 -0.000000172 19 6 -0.000001783 -0.000002762 -0.000000713 20 6 -0.000001105 -0.000000621 -0.000000572 21 6 -0.000001115 -0.000000938 -0.000000701 22 6 -0.000001500 -0.000001448 -0.000000872 23 6 -0.000001855 -0.000001848 -0.000000709 24 6 -0.000001875 -0.000001609 -0.000000816 25 6 -0.000001302 -0.000001146 -0.000000515 26 6 0.000000832 0.000000558 0.000000172 27 6 0.000000544 0.000000265 0.000000355 28 6 0.000000245 0.000000986 0.000000484 29 6 0.000001443 0.000001175 0.000000318 30 6 0.000001322 0.000001459 0.000000716 31 6 0.000000861 0.000001446 0.000000360 32 1 0.000001788 -0.000001565 0.000001064 33 1 0.000002124 0.000000695 0.000000996 34 1 -0.000000261 -0.000000145 -0.000000209 35 1 0.000000158 0.000001474 0.000000044 36 1 -0.000000686 0.000000511 -0.000000394 37 1 -0.000001045 -0.000000535 -0.000000457 38 1 -0.000001556 -0.000001671 -0.000000643 39 1 -0.000001792 -0.000002061 -0.000000763 40 1 -0.000001260 -0.000000952 -0.000000608 41 1 0.000000094 0.000000102 0.000000084 42 1 0.000001341 0.000001453 0.000000627 43 1 0.000001605 0.000001981 0.000000737 44 1 0.000000987 0.000000696 0.000000360 45 1 0.000000643 -0.000000083 0.000000350 46 1 -0.000000856 0.000000749 -0.000000562 47 1 -0.000000867 0.000001564 -0.000000622 48 1 -0.000000290 0.000001370 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002975 RMS 0.000001053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000095 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= -4.00D-11 DEPred=-3.10D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.39D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00146 0.00237 0.00314 0.00377 0.00681 Eigenvalues --- 0.00856 0.01119 0.01339 0.01691 0.01745 Eigenvalues --- 0.01839 0.01878 0.01937 0.02109 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02229 Eigenvalues --- 0.02251 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02299 0.02313 0.02314 0.02327 0.02397 Eigenvalues --- 0.02505 0.02600 0.02692 0.03727 0.04590 Eigenvalues --- 0.04785 0.05019 0.05386 0.05513 0.05625 Eigenvalues --- 0.05710 0.05969 0.06466 0.06736 0.07192 Eigenvalues --- 0.07509 0.08177 0.08265 0.09521 0.12799 Eigenvalues --- 0.15509 0.15726 0.15893 0.15973 0.15998 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16023 0.16138 0.16406 0.16559 0.17236 Eigenvalues --- 0.19073 0.19773 0.20678 0.22041 0.22311 Eigenvalues --- 0.22764 0.22947 0.23417 0.23755 0.24235 Eigenvalues --- 0.24312 0.24606 0.24869 0.24994 0.25021 Eigenvalues --- 0.25456 0.25823 0.25988 0.26114 0.27256 Eigenvalues --- 0.29447 0.29827 0.30831 0.31032 0.31983 Eigenvalues --- 0.33525 0.34612 0.34677 0.34998 0.35035 Eigenvalues --- 0.35099 0.35164 0.35409 0.35847 0.35951 Eigenvalues --- 0.35985 0.36000 0.36013 0.36047 0.36179 Eigenvalues --- 0.36430 0.36485 0.36547 0.36998 0.38663 Eigenvalues --- 0.39359 0.40431 0.41619 0.42335 0.42915 Eigenvalues --- 0.43645 0.44461 0.46115 0.46570 0.47235 Eigenvalues --- 0.47428 0.47527 0.47800 0.48035 0.48419 Eigenvalues --- 0.48939 0.50058 0.50781 0.52340 0.52867 Eigenvalues --- 0.53369 0.53707 0.55027 0.56323 0.60834 Eigenvalues --- 0.64876 0.70178 1.29152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.13062355D-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= 1.46423320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.509466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900785 8.090862 6.694014 2 9 0 -1.723584 11.016832 3.033689 3 9 0 2.311106 9.211244 -0.086298 4 8 0 1.182474 8.320966 4.470137 5 7 0 1.081512 11.278832 4.989419 6 7 0 2.355129 11.067826 5.378276 7 7 0 2.183432 13.004721 4.225273 8 7 0 -0.474351 7.323279 6.509519 9 7 0 3.564408 4.010984 12.041773 10 6 0 2.971819 12.129550 4.897548 11 6 0 1.001204 12.430695 4.301018 12 6 0 0.044762 10.309823 5.235365 13 6 0 0.064244 9.133175 4.230339 14 6 0 -1.252287 8.309436 4.388229 15 6 0 -1.246111 7.079321 3.480124 16 6 0 -1.420539 7.885666 5.816480 17 6 0 -2.169492 7.369027 8.064579 18 6 0 -0.874049 7.026980 7.792588 19 6 0 2.813711 4.524043 11.323203 20 6 0 0.071485 6.388577 8.713485 21 6 0 -0.191020 6.312033 10.084740 22 6 0 0.701861 5.700251 10.942727 23 6 0 1.886966 5.155107 10.439298 24 6 0 2.162948 5.231804 9.071937 25 6 0 1.260641 5.843258 8.221561 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216703 9.193204 1.985006 28 6 0 1.305878 9.653696 0.684417 29 6 0 0.399085 10.549145 0.148833 30 6 0 -0.633367 11.001690 0.958249 31 6 0 -0.719159 10.539112 2.255735 32 1 0 4.028173 12.281085 5.043884 33 1 0 0.073621 12.798901 3.895175 34 1 0 1.028596 7.882526 5.322469 35 1 0 -2.084131 8.959707 4.117369 36 1 0 -2.727598 7.220895 8.972591 37 1 0 -1.093581 6.747579 10.489838 38 1 0 0.493959 5.647179 12.001442 39 1 0 3.079403 4.810813 8.684726 40 1 0 1.467091 5.897994 7.163126 41 1 0 1.944572 8.498221 2.371693 42 1 0 0.505977 10.884639 -0.871752 43 1 0 -1.366780 11.708182 0.598857 44 1 0 -0.910071 10.827565 5.197697 45 1 0 0.190115 9.913125 6.237514 46 1 0 -0.387990 6.452610 3.714419 47 1 0 -2.155283 6.497302 3.620374 48 1 0 -1.183245 7.378021 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831674 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655275 4.216189 4.777814 0.000000 5 N 5.378428 3.429590 5.616915 3.004800 0.000000 6 N 6.182079 4.704847 5.771517 3.121710 1.348270 7 N 7.489322 4.542725 5.744251 4.795773 2.185598 8 N 2.551627 5.223438 7.404593 2.810610 4.514179 9 N 9.329666 12.577374 13.255323 9.032122 10.426989 10 C 7.350222 5.172902 5.813069 4.229627 2.074951 11 C 6.307622 3.321084 5.597254 4.117200 1.344297 12 C 3.965815 2.911063 5.887554 2.415681 1.440250 13 C 3.993433 2.859451 4.867016 1.402721 2.492966 14 C 2.842879 3.063804 5.790719 2.436166 3.824312 15 C 3.753698 3.991400 5.469758 2.901695 5.033060 16 C 1.733004 4.199995 7.108102 2.962735 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942408 18 C 2.538970 6.267994 8.774569 4.116111 5.455293 19 C 8.173558 11.465574 12.345006 8.002629 9.420430 20 C 3.976233 7.543414 9.508919 4.793165 6.229239 21 C 4.690851 8.614012 10.868122 6.119319 7.228467 22 C 6.061819 9.833702 11.685724 6.999540 8.167410 23 C 6.750435 10.111327 11.288061 6.793369 8.237108 24 C 6.282525 9.221285 9.986549 5.628571 7.375839 25 C 4.970171 7.911098 9.025925 4.496480 6.326476 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342721 2.633979 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612042 2.345441 4.924647 4.942614 30 C 6.820052 2.344409 3.600930 4.776706 4.389528 31 C 5.518309 1.357313 4.053500 3.666055 3.355985 32 H 8.263858 6.222694 6.220210 4.910166 3.112923 33 H 6.232673 2.673551 5.807733 4.648876 2.126929 34 H 4.167082 4.757823 5.715338 0.970761 3.413007 35 H 2.839175 2.352895 6.087051 3.347109 4.019964 36 H 2.445148 7.119532 10.555259 6.063902 6.844109 37 H 4.413466 8.614962 11.380518 6.625162 7.451033 38 H 6.757563 10.685095 12.732558 8.021455 9.012724 39 H 7.105231 9.670448 9.843014 5.803643 7.712466 40 H 4.909896 7.309935 8.015244 3.633729 5.816106 41 H 6.505835 4.498556 2.585435 2.239571 3.915247 42 H 8.755114 4.498987 2.583734 5.963711 5.902538 43 H 7.251835 2.556107 4.497887 5.740970 5.045346 44 H 3.700196 2.319602 6.396021 3.345314 2.052663 45 H 3.617001 3.891645 6.706850 2.577473 2.053652 46 H 4.228002 4.804094 5.416699 2.555038 5.203603 47 H 3.541535 4.577850 6.407303 3.897239 5.934152 48 H 4.647029 3.727063 4.682901 3.259816 5.183538 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675356 0.000000 9 N 9.780776 11.995502 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830616 0.000000 11 C 2.202501 1.316399 5.756773 11.720958 2.080831 12 C 2.435731 3.585620 3.288220 9.919197 3.463118 13 C 3.210730 4.413598 2.959809 9.975294 4.228170 14 C 4.647833 5.820346 2.465271 10.012691 5.718019 15 C 5.699129 6.886753 3.135660 10.288713 6.730886 16 C 4.957200 6.459510 1.300713 8.866631 6.176390 17 C 6.431915 8.090072 2.300828 7.744168 7.689327 18 C 5.708321 7.603112 1.376160 6.844831 7.014854 19 C 8.852883 11.076992 6.466732 1.158931 9.957800 20 C 6.183366 8.269082 2.455417 5.378751 7.478775 21 C 7.158997 9.206707 3.726272 4.819549 8.411541 22 C 7.906154 10.033670 4.865288 3.500815 9.112233 23 C 7.797010 10.015909 5.071484 2.586650 8.973893 24 C 6.909357 9.160175 4.230319 3.503487 8.103005 25 C 6.047998 8.252782 2.851622 4.822717 7.314004 26 C 3.660023 4.168030 4.416995 11.331589 4.287143 27 C 4.040359 4.525596 5.179528 11.554467 4.492823 28 C 5.013282 4.953497 6.521647 12.881409 5.162914 29 C 5.607336 5.082432 7.185223 13.935884 5.627338 30 C 5.335927 4.756042 6.661276 13.759935 5.457793 31 C 4.413734 4.287580 5.338183 12.519264 4.809572 32 H 2.093536 2.144025 6.855702 10.843436 1.077154 33 H 3.225134 2.145374 6.092414 12.481192 3.138843 34 H 3.450933 5.364174 1.995169 8.158936 4.689764 35 H 5.073566 5.880975 3.315369 10.917511 6.018239 36 H 7.317929 8.950300 3.339809 7.701477 8.554777 37 H 7.529023 9.441155 4.069129 5.620883 8.761666 38 H 8.758635 10.837737 5.823070 3.479428 9.931074 39 H 7.113887 9.371745 4.865509 3.484928 8.241250 40 H 5.540889 7.723321 2.495564 5.635667 6.799216 41 H 3.976300 4.878663 4.934905 10.782839 4.541115 42 H 6.520411 5.769598 8.253938 14.945242 6.396483 43 H 6.091430 5.237931 7.413483 14.645949 6.122070 44 H 3.279003 3.905813 3.767061 10.645569 4.105401 45 H 2.599790 4.192898 2.687527 8.939271 3.800780 46 H 5.620795 7.057148 2.928841 9.535608 6.701921 47 H 6.657606 7.844543 3.443099 10.479342 7.722730 48 H 5.898810 6.796935 4.135811 11.232178 6.775273 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697936 2.530124 1.561003 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891598 2.505334 1.499263 2.477735 17 C 7.059617 4.642807 4.775269 3.903996 4.685487 18 C 6.701326 4.261533 4.243356 3.657515 4.328800 19 C 10.728999 8.843308 8.894514 8.885685 9.193774 20 C 7.539326 5.241584 5.256564 4.914256 5.440703 21 C 8.503580 6.289225 6.503692 6.129123 6.732228 22 C 9.460486 7.365726 7.566220 7.320381 7.834977 23 C 9.560190 7.552862 7.595954 7.511334 7.870760 24 C 8.714089 6.707627 6.562493 6.562984 6.804658 25 C 7.670221 5.508714 5.308933 5.204928 5.503897 26 C 3.274629 2.526942 1.516902 2.515738 3.005705 27 C 3.986439 3.631132 2.524537 3.557027 3.573421 28 C 4.569940 4.767814 3.792909 4.697815 4.577776 29 C 4.598197 5.104472 4.333103 5.071076 5.083685 30 C 3.985973 4.385461 3.832047 4.404096 4.703221 31 C 3.274281 3.084534 2.547438 3.131009 3.707690 32 H 3.120380 4.448607 5.126785 6.639815 7.571114 33 H 1.077356 2.827093 3.681029 4.707062 5.884518 34 H 4.661540 2.620551 1.920116 2.501496 3.035401 35 H 4.647663 2.757701 2.158325 1.090038 2.155043 36 H 7.929034 5.585186 5.825817 4.937391 5.690522 37 H 8.659528 6.449410 6.798011 6.300334 7.019217 38 H 10.274722 8.229327 8.528004 8.252151 8.814291 39 H 9.033184 7.165629 6.900402 7.033049 7.137512 40 H 7.147370 5.020310 4.586460 4.572759 4.724564 41 H 4.480691 3.884816 2.719074 3.784437 3.663653 42 H 5.421539 6.151424 5.412401 6.114783 6.040620 43 H 4.453692 5.044311 4.676126 5.091555 5.453679 44 H 2.650855 1.086822 2.180832 2.667082 4.136703 45 H 3.278116 1.087565 2.157062 2.841161 4.206707 46 H 6.165343 4.168770 2.766969 2.156115 1.088133 47 H 6.755134 4.688679 3.499455 2.165371 1.088582 48 H 5.812254 4.236027 2.803395 2.164786 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598854 5.685904 0.000000 20 C 3.586092 2.530680 1.466167 4.219824 0.000000 21 C 4.712333 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195727 4.258190 1.427720 2.792105 24 C 5.521083 4.934828 3.752697 2.447982 2.416780 25 C 4.140601 3.757450 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727865 10.277355 6.743691 27 C 4.831655 7.194106 6.541543 10.561885 7.379017 28 C 6.074318 8.471405 7.885291 11.906749 8.755036 29 C 6.521301 8.908972 8.511963 12.922802 9.527377 30 C 5.825088 8.127476 7.909769 12.699391 9.051040 31 C 4.495733 6.774628 6.558644 11.440332 7.717163 32 H 7.043087 8.465458 7.693684 10.053679 7.990182 33 H 5.483047 7.204098 7.028725 11.452378 8.019250 34 H 2.498463 4.243892 3.233188 7.104566 3.827132 35 H 2.116813 4.256527 4.325155 9.776912 5.690490 36 H 3.480138 1.076062 2.205823 6.595793 2.931681 37 H 4.821040 2.725007 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665087 3.396883 39 H 6.158817 5.871962 4.619208 2.667282 3.396724 40 H 3.755357 4.025083 2.674279 4.583379 2.142895 41 H 4.854457 7.114040 6.284527 9.832549 6.940992 42 H 7.578769 9.968735 9.584195 13.946316 10.596232 43 H 6.468238 8.672348 8.596872 13.568344 9.808874 44 H 3.049302 4.665474 4.602087 9.545825 5.747072 45 H 2.623369 3.921524 3.446815 7.860642 4.308938 46 H 2.745627 4.789308 4.147001 8.477255 5.020546 47 H 2.700053 4.528915 4.396532 9.376472 5.559685 48 H 3.427317 5.715045 5.377690 10.154603 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012181 9.055085 9.015268 7.911983 6.700176 27 C 8.711402 9.628425 9.393111 8.173901 7.079455 28 C 10.088285 11.010336 10.757912 9.520409 8.445710 29 C 10.817745 11.836875 11.713373 10.535991 9.383847 30 C 10.270414 11.383229 11.420373 10.341320 9.107820 31 C 8.912938 10.044786 10.136573 9.106847 7.846129 32 H 8.879269 9.442886 9.191019 8.330464 7.694315 33 H 8.969962 10.022650 10.224547 9.403463 8.276932 34 H 5.160731 6.037913 5.861532 4.729862 3.552069 35 H 6.797321 8.060479 8.379223 7.515496 6.143627 36 H 2.914984 4.237332 5.264305 5.280510 4.285789 37 H 1.080935 2.127350 3.379672 3.861735 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296461 9.101406 8.733039 7.457240 6.460460 42 H 11.892824 12.903417 12.754392 11.557553 10.424652 43 H 10.976467 12.139612 12.262298 11.233679 9.970271 44 H 6.692553 7.867214 8.214291 7.467645 6.220858 45 H 5.283397 6.336342 6.570619 5.817284 4.652557 46 H 6.374916 7.348623 7.216851 6.058106 4.837729 47 H 6.758749 7.900343 8.039838 7.068815 5.767775 48 H 7.786851 8.873846 8.856173 7.736177 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816229 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711785 2.385290 1.380148 32 H 5.176873 5.176495 5.772262 6.334937 6.329235 33 H 3.348075 4.237504 4.660444 4.382056 3.515016 34 H 3.182844 3.590532 4.972469 5.854370 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235663 8.262800 9.533167 9.935396 9.105487 37 H 8.309195 9.146074 10.504723 11.118289 10.447988 38 H 10.029791 10.650147 12.032724 12.826637 12.324519 39 H 8.139353 8.219565 9.518605 10.628924 10.574028 40 H 5.883850 6.142803 7.490324 8.483758 8.304224 41 H 2.140755 1.078111 2.142418 3.396458 3.861471 42 H 3.895576 3.395165 2.139328 1.079618 2.158867 43 H 3.400129 3.862759 3.372141 2.159668 1.079902 44 H 2.888945 4.185175 5.163147 5.223259 4.252035 45 H 3.444737 4.433508 5.670019 6.125376 5.452865 46 H 3.359482 3.616181 4.721975 5.487667 5.324548 47 H 3.997926 4.616558 5.528318 5.915558 5.449096 48 H 2.664476 3.042596 3.799995 4.217540 3.951579 31 32 33 34 35 31 C 0.000000 32 H 5.774548 0.000000 33 H 2.902225 4.150440 0.000000 34 H 4.417800 5.331266 5.207676 0.000000 35 H 2.797025 7.017851 4.409611 3.507371 0.000000 36 H 7.756323 9.310247 8.046187 5.279218 5.197182 37 H 9.072837 9.301100 9.026097 5.700302 6.817849 38 H 10.971849 10.242412 10.818289 7.063377 8.931853 39 H 9.411398 8.364261 9.786934 4.994597 8.045878 40 H 7.099448 7.196817 7.761687 2.742018 5.591234 41 H 3.357700 5.078588 4.931258 3.150423 4.414838 42 H 3.376614 7.025003 5.155087 6.903201 5.941830 43 H 2.128704 7.013701 3.759008 6.533451 4.522016 44 H 2.962228 5.150013 2.559370 3.528067 2.456506 45 H 4.131973 4.665049 3.718579 2.379851 3.252109 46 H 4.351658 7.432435 6.365624 2.576276 3.053653 47 H 4.501213 8.585665 6.689819 3.866918 2.513067 48 H 3.200017 7.616017 5.752994 3.671867 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.279491 0.000000 38 H 4.693501 2.452776 0.000000 39 H 6.293856 4.941992 4.287730 0.000000 40 H 4.756012 4.283205 4.941578 2.469165 0.000000 41 H 8.187343 8.843042 10.147156 7.398594 5.472385 42 H 10.990455 12.196703 13.897850 11.612069 9.505242 43 H 9.597239 11.068592 13.046726 11.520569 9.212966 44 H 5.528228 6.684813 8.665948 8.017267 5.815022 45 H 4.820974 5.454431 7.177289 6.353772 4.313780 46 H 5.806238 6.818444 8.372652 6.278715 3.955061 47 H 5.431147 6.955530 8.830826 7.476218 5.102143 48 H 6.719086 8.079688 9.865101 7.988508 5.618475 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940835 2.519550 0.000000 44 H 4.643396 6.232708 4.704615 0.000000 45 H 4.474890 7.182288 6.118873 1.768567 0.000000 46 H 3.380574 6.440110 6.187551 4.648969 4.321502 47 H 4.729872 6.819841 6.074913 4.773854 4.900832 48 H 3.322970 5.107477 4.707063 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8243707744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7845437092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000057 0.000002 -0.000008 Rot= 1.000000 -0.000000 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2182 1093. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 0.000001276 -0.000000050 2 9 0.000001289 0.000001431 0.000000586 3 9 0.000000644 0.000000382 0.000000130 4 8 0.000000373 -0.000000516 0.000000193 5 7 0.000000473 0.000000124 0.000001413 6 7 0.000001319 -0.000001055 0.000000201 7 7 0.000002554 -0.000000288 0.000001927 8 7 -0.000000815 0.000000280 -0.000000684 9 7 -0.000002540 -0.000002926 -0.000001171 10 6 0.000001748 -0.000000590 0.000000599 11 6 0.000001805 -0.000001226 0.000000386 12 6 0.000000945 0.000000059 0.000000446 13 6 -0.000000324 0.000000877 0.000000165 14 6 0.000000430 0.000001136 -0.000000239 15 6 -0.000000782 0.000001247 -0.000000253 16 6 -0.000000070 0.000000374 0.000000048 17 6 -0.000000907 0.000000495 -0.000000498 18 6 -0.000000701 0.000000108 -0.000000338 19 6 -0.000001816 -0.000002730 -0.000000693 20 6 -0.000001071 -0.000000691 -0.000000504 21 6 -0.000001141 -0.000000965 -0.000000490 22 6 -0.000001605 -0.000001458 -0.000000899 23 6 -0.000001694 -0.000001956 -0.000000592 24 6 -0.000001814 -0.000001573 -0.000000748 25 6 -0.000001224 -0.000001139 -0.000000682 26 6 0.000000756 0.000000621 0.000000171 27 6 0.000000555 0.000000219 0.000000366 28 6 0.000000348 0.000001012 0.000000305 29 6 0.000001408 0.000001153 0.000000364 30 6 0.000001304 0.000001439 0.000000801 31 6 0.000000849 0.000001572 0.000000334 32 1 0.000001730 -0.000001571 0.000001094 33 1 0.000002044 0.000000708 0.000000915 34 1 -0.000000216 -0.000000265 -0.000000204 35 1 0.000000145 0.000001494 0.000000019 36 1 -0.000000725 0.000000485 -0.000000437 37 1 -0.000001045 -0.000000596 -0.000000463 38 1 -0.000001587 -0.000001693 -0.000000655 39 1 -0.000001743 -0.000002048 -0.000000801 40 1 -0.000001236 -0.000000918 -0.000000613 41 1 0.000000093 0.000000098 0.000000097 42 1 0.000001349 0.000001451 0.000000610 43 1 0.000001613 0.000001978 0.000000731 44 1 0.000000965 0.000000703 0.000000388 45 1 0.000000598 -0.000000212 0.000000311 46 1 -0.000000841 0.000000759 -0.000000558 47 1 -0.000000821 0.000001587 -0.000000606 48 1 -0.000000298 0.000001348 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000124 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= 1.36D-11 DEPred=-2.51D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 1.23D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00157 0.00170 0.00329 0.00354 0.00675 Eigenvalues --- 0.00861 0.01123 0.01352 0.01689 0.01776 Eigenvalues --- 0.01837 0.01874 0.01942 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02249 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02298 0.02314 0.02317 0.02327 0.02408 Eigenvalues --- 0.02505 0.02603 0.02761 0.03730 0.04587 Eigenvalues --- 0.04841 0.05010 0.05395 0.05508 0.05630 Eigenvalues --- 0.05706 0.05977 0.06478 0.06741 0.07224 Eigenvalues --- 0.07517 0.08180 0.08282 0.09535 0.12799 Eigenvalues --- 0.15548 0.15727 0.15890 0.15978 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16025 0.16097 0.16439 0.16579 0.17236 Eigenvalues --- 0.19107 0.19748 0.20811 0.22042 0.22304 Eigenvalues --- 0.22707 0.22969 0.23301 0.23818 0.24175 Eigenvalues --- 0.24360 0.24605 0.24885 0.24994 0.25012 Eigenvalues --- 0.25484 0.25833 0.25980 0.26024 0.27414 Eigenvalues --- 0.29465 0.29862 0.30695 0.31050 0.32042 Eigenvalues --- 0.33518 0.34612 0.34655 0.34995 0.35037 Eigenvalues --- 0.35100 0.35158 0.35412 0.35845 0.35950 Eigenvalues --- 0.35988 0.36004 0.36014 0.36042 0.36183 Eigenvalues --- 0.36427 0.36485 0.36549 0.37013 0.38672 Eigenvalues --- 0.39314 0.40408 0.41564 0.42348 0.42916 Eigenvalues --- 0.43593 0.44411 0.46114 0.46564 0.47212 Eigenvalues --- 0.47321 0.47565 0.47905 0.48021 0.48436 Eigenvalues --- 0.48916 0.50107 0.50945 0.52729 0.52835 Eigenvalues --- 0.53303 0.53759 0.55156 0.56220 0.60901 Eigenvalues --- 0.64970 0.70050 1.29087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.90831751D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39936 0.60064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 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-0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.947314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900788 8.090867 6.694018 2 9 0 -1.723581 11.016836 3.033690 3 9 0 2.311097 9.211230 -0.086301 4 8 0 1.182472 8.320967 4.470139 5 7 0 1.081519 11.278832 4.989416 6 7 0 2.355134 11.067823 5.378276 7 7 0 2.183447 13.004714 4.225266 8 7 0 -0.474354 7.323286 6.509524 9 7 0 3.564414 4.010986 12.041769 10 6 0 2.971829 12.129543 4.897546 11 6 0 1.001218 12.430690 4.301006 12 6 0 0.044765 10.309828 5.235364 13 6 0 0.064243 9.133178 4.230341 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246117 7.079326 3.480131 16 6 0 -1.420541 7.885673 5.816485 17 6 0 -2.169496 7.369027 8.064582 18 6 0 -0.874052 7.026982 7.792591 19 6 0 2.813715 4.524045 11.323200 20 6 0 0.071483 6.388578 8.713487 21 6 0 -0.191039 6.311997 10.084737 22 6 0 0.701844 5.700214 10.942722 23 6 0 1.886968 5.155108 10.439297 24 6 0 2.162966 5.231843 9.071941 25 6 0 1.260658 5.843295 8.221566 26 6 0 0.183185 9.635531 2.803987 27 6 0 1.216699 9.193198 1.985005 28 6 0 1.305872 9.653687 0.684415 29 6 0 0.399081 10.549137 0.148830 30 6 0 -0.633368 11.001687 0.958248 31 6 0 -0.719159 10.539113 2.255735 32 1 0 4.028183 12.281076 5.043884 33 1 0 0.073637 12.798899 3.895158 34 1 0 1.028593 7.882527 5.322471 35 1 0 -2.084132 8.959715 4.117373 36 1 0 -2.727603 7.220894 8.972593 37 1 0 -1.093615 6.747511 10.489833 38 1 0 0.493928 5.647113 12.001432 39 1 0 3.079436 4.810881 8.684733 40 1 0 1.467121 5.898060 7.163136 41 1 0 1.944567 8.498214 2.371693 42 1 0 0.505972 10.884629 -0.871755 43 1 0 -1.366781 11.708180 0.598855 44 1 0 -0.910066 10.827574 5.197694 45 1 0 0.190116 9.913131 6.237513 46 1 0 -0.387998 6.452613 3.714426 47 1 0 -2.155291 6.497309 3.620382 48 1 0 -1.183251 7.378023 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831678 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655276 4.216188 4.777814 0.000000 5 N 5.378435 3.429591 5.616917 3.004798 0.000000 6 N 6.182084 4.704849 5.771523 3.121709 1.348271 7 N 7.489331 4.542728 5.744252 4.795769 2.185598 8 N 2.551627 5.223438 7.404592 2.810610 4.514179 9 N 9.329667 12.577373 13.255317 9.032118 10.426986 10 C 7.350228 5.172906 5.813076 4.229625 2.074951 11 C 6.307632 3.321085 5.597247 4.117194 1.344297 12 C 3.965822 2.911061 5.887555 2.415681 1.440250 13 C 3.993436 2.859451 4.867016 1.402721 2.492966 14 C 2.842880 3.063803 5.790717 2.436166 3.824312 15 C 3.753694 3.991400 5.469756 2.901695 5.033059 16 C 1.733004 4.199995 7.108101 2.962736 4.296263 17 C 1.712975 6.230187 9.481895 5.006186 5.942417 18 C 2.538971 6.267996 8.774569 4.116112 5.455298 19 C 8.173560 11.465573 12.345001 8.002625 9.420429 20 C 3.976234 7.543416 9.508917 4.793164 6.229243 21 C 4.690852 8.614027 10.868130 6.119330 7.228496 22 C 6.061819 9.833715 11.685730 6.999548 8.167434 23 C 6.750436 10.111327 11.288057 6.793366 8.237108 24 C 6.282526 9.221273 9.986534 5.628556 7.375814 25 C 4.970172 7.911085 9.025911 4.496463 6.326449 26 C 5.198963 2.365698 3.614112 2.345787 2.878115 27 C 6.351664 3.615334 2.342722 2.633980 3.659867 28 C 7.500248 4.068766 1.341734 4.015355 4.607001 29 C 7.731217 3.612042 2.345440 4.924647 4.942615 30 C 6.820054 2.344409 3.600930 4.776706 4.389529 31 C 5.518313 1.357313 4.053500 3.666055 3.355986 32 H 8.263863 6.222699 6.220221 4.910165 3.112923 33 H 6.232687 2.673550 5.807721 4.648870 2.126929 34 H 4.167083 4.757823 5.715337 0.970761 3.413007 35 H 2.839176 2.352895 6.087050 3.347110 4.019964 36 H 2.445147 7.119536 10.555259 6.063904 6.844119 37 H 4.413466 8.614990 11.380536 6.625183 7.451085 38 H 6.757564 10.685115 12.732570 8.021469 9.012763 39 H 7.105232 9.670426 9.842990 5.803618 7.712421 40 H 4.909898 7.309910 8.015219 3.633695 5.816052 41 H 6.505835 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583734 5.963711 5.902540 43 H 7.251838 2.556107 4.497887 5.740970 5.045348 44 H 3.700206 2.319599 6.396020 3.345315 2.052663 45 H 3.617006 3.891643 6.706851 2.577473 2.053652 46 H 4.227997 4.804094 5.416697 2.555039 5.203602 47 H 3.541529 4.577849 6.407300 3.897239 5.934151 48 H 4.647027 3.727064 4.682898 3.259817 5.183538 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675355 0.000000 9 N 9.780769 11.995497 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830608 0.000000 11 C 2.202501 1.316399 5.756773 11.720956 2.080831 12 C 2.435731 3.585620 3.288221 9.919198 3.463119 13 C 3.210730 4.413598 2.959809 9.975292 4.228170 14 C 4.647833 5.820345 2.465270 10.012690 5.718020 15 C 5.699129 6.886753 3.135659 10.288710 6.730887 16 C 4.957199 6.459511 1.300712 8.866631 6.176390 17 C 6.431921 8.090082 2.300827 7.744171 7.689334 18 C 5.708323 7.603117 1.376160 6.844832 7.014857 19 C 8.852878 11.076988 6.466732 1.158931 9.957793 20 C 6.183367 8.269086 2.455417 5.378752 7.478776 21 C 7.159026 9.206740 3.726275 4.819549 8.411572 22 C 7.906178 10.033697 4.865290 3.500815 9.112259 23 C 7.797006 10.015907 5.071484 2.586650 8.973889 24 C 6.909324 9.160143 4.230316 3.503488 8.102969 25 C 6.047964 8.252750 2.851618 4.822717 7.313969 26 C 3.660026 4.168031 4.416994 11.331586 4.287147 27 C 4.040363 4.525596 5.179527 11.554462 4.492827 28 C 5.013288 4.953498 6.521646 12.881404 5.162920 29 C 5.607342 5.082435 7.185223 13.935880 5.627345 30 C 5.335932 4.756046 6.661275 13.759932 5.457800 31 C 4.413738 4.287583 5.338183 12.519261 4.809577 32 H 2.093536 2.144024 6.855700 10.843425 1.077154 33 H 3.225134 2.145374 6.092416 12.481194 3.138843 34 H 3.450932 5.364172 1.995168 8.158933 4.689762 35 H 5.073566 5.880977 3.315368 10.917510 6.018241 36 H 7.317936 8.950312 3.339809 7.701482 8.554786 37 H 7.529076 9.441214 4.069135 5.620882 8.761723 38 H 8.758675 10.837783 5.823073 3.479428 9.931118 39 H 7.113831 9.371689 4.865504 3.484929 8.241189 40 H 5.540825 7.723260 2.495557 5.635667 6.799150 41 H 3.976304 4.878661 4.934904 10.782833 4.541117 42 H 6.520417 5.769602 8.253937 14.945238 6.396490 43 H 6.091434 5.237936 7.413483 14.645947 6.122077 44 H 3.279003 3.905814 3.767064 10.645572 4.105402 45 H 2.599789 4.192898 2.687528 8.939272 3.800779 46 H 5.620794 7.057146 2.928839 9.535604 6.701921 47 H 6.657606 7.844542 3.443098 10.479340 7.722730 48 H 5.898811 6.796935 4.135810 11.232174 6.775275 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891599 2.505335 1.499263 2.477734 17 C 7.059629 4.642815 4.775272 3.903996 4.685482 18 C 6.701333 4.261538 4.243358 3.657515 4.328797 19 C 10.728998 8.843309 8.894513 8.885684 9.193771 20 C 7.539331 5.241589 5.256566 4.914255 5.440700 21 C 8.503613 6.289251 6.503706 6.129126 6.732221 22 C 9.460514 7.365746 7.566230 7.320384 7.834970 23 C 9.560192 7.552864 7.595953 7.511333 7.870757 24 C 8.714063 6.707610 6.562481 6.562979 6.804659 25 C 7.670194 5.508694 5.308919 5.204923 5.503899 26 C 3.274624 2.526942 1.516902 2.515738 3.005705 27 C 3.986433 3.631132 2.524537 3.557026 3.573419 28 C 4.569933 4.767814 3.792909 4.697814 4.577774 29 C 4.598192 5.104472 4.333103 5.071075 5.083683 30 C 3.985970 4.385460 3.832047 4.404095 4.703220 31 C 3.274278 3.084533 2.547438 3.131008 3.707689 32 H 3.120380 4.448607 5.126786 6.639815 7.571115 33 H 1.077356 2.827094 3.681025 4.707061 5.884515 34 H 4.661537 2.620552 1.920116 2.501495 3.035401 35 H 4.647663 2.757700 2.158325 1.090038 2.155043 36 H 7.929048 5.585195 5.825821 4.937391 5.690516 37 H 8.659586 6.449453 6.798036 6.300343 7.019208 38 H 10.274766 8.229358 8.528021 8.252155 8.814282 39 H 9.033136 7.165598 6.900380 7.033042 7.137516 40 H 7.147316 5.020269 4.586431 4.572750 4.724572 41 H 4.480683 3.884817 2.719074 3.784436 3.663652 42 H 5.421534 6.151424 5.412401 6.114781 6.040618 43 H 4.453690 5.044310 4.676126 5.091554 5.453678 44 H 2.650856 1.086822 2.180832 2.667083 4.136703 45 H 3.278117 1.087565 2.157061 2.841159 4.206706 46 H 6.165339 4.168770 2.766969 2.156115 1.088133 47 H 6.755132 4.688679 3.499455 2.165371 1.088582 48 H 5.812250 4.236027 2.803395 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763919 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277352 6.743691 27 C 4.831655 7.194107 6.541543 10.561881 7.379016 28 C 6.074318 8.471406 7.885291 11.906744 8.755035 29 C 6.521301 8.908974 8.511963 12.922799 9.527377 30 C 5.825088 8.127478 7.909770 12.699389 9.051040 31 C 4.495733 6.774631 6.558646 11.440331 7.717164 32 H 7.043087 8.465463 7.693686 10.053670 7.990181 33 H 5.483051 7.204113 7.028735 11.452381 8.019258 34 H 2.498463 4.243894 3.233189 7.104563 3.827131 35 H 2.116813 4.256528 4.325156 9.776912 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665087 3.396883 39 H 6.158813 5.871966 4.619208 2.667282 3.396724 40 H 3.755352 4.025088 2.674279 4.583379 2.142895 41 H 4.854456 7.114040 6.284526 9.832543 6.940991 42 H 7.578769 9.968736 9.584195 13.946312 10.596231 43 H 6.468238 8.672351 8.596873 13.568342 9.808874 44 H 3.049306 4.665486 4.602095 9.545828 5.747079 45 H 2.623369 3.921532 3.446821 7.860644 4.308943 46 H 2.745625 4.789301 4.146996 8.477250 5.020541 47 H 2.700051 4.528907 4.396527 9.376470 5.559682 48 H 3.427317 5.715042 5.377688 10.154599 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055094 9.015266 7.911969 6.700162 27 C 8.711412 9.628432 9.393108 8.173887 7.079441 28 C 10.088295 11.010343 10.757909 9.520394 8.445696 29 C 10.817756 11.836884 11.713371 10.535977 9.383833 30 C 10.270427 11.383239 11.420371 10.341306 9.107807 31 C 8.912951 10.044796 10.136572 9.106834 7.846115 32 H 8.879299 9.442911 9.191012 8.330424 7.694276 33 H 8.969997 10.022680 10.224551 9.403442 8.276911 34 H 5.160741 6.037920 5.861530 4.729848 3.552053 35 H 6.797326 8.060483 8.379223 7.515491 6.143622 36 H 2.914981 4.237332 5.264309 5.280517 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101412 8.733035 7.457225 6.460444 42 H 11.892834 12.903425 12.754389 11.557539 10.424639 43 H 10.976480 12.139623 12.262297 11.233666 9.970258 44 H 6.692580 7.867237 8.214296 7.467632 6.220842 45 H 5.283425 6.336365 6.570622 5.817265 4.652536 46 H 6.374906 7.348613 7.216846 6.058107 4.837731 47 H 6.758735 7.900331 8.039835 7.068822 5.767784 48 H 7.786845 8.873840 8.856169 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176878 5.176502 5.772272 6.334947 6.329244 33 H 3.348067 4.237493 4.660432 4.382044 3.515006 34 H 3.182844 3.590532 4.972469 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235665 8.262800 9.533167 9.935398 9.105490 37 H 8.309218 9.146094 10.504743 11.118311 10.448012 38 H 10.029807 10.650161 12.032737 12.826652 12.324536 39 H 8.139330 8.219540 9.518581 10.628900 10.574005 40 H 5.883822 6.142775 7.490298 8.483732 8.304199 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395165 2.139328 1.079618 2.158867 43 H 3.400129 3.862759 3.372141 2.159669 1.079902 44 H 2.888944 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433509 5.670019 6.125376 5.452864 46 H 3.359481 3.616180 4.721974 5.487666 5.324548 47 H 3.997925 4.616556 5.528316 5.915555 5.449095 48 H 2.664475 3.042594 3.799992 4.217538 3.951578 31 32 33 34 35 31 C 0.000000 32 H 5.774554 0.000000 33 H 2.902218 4.150439 0.000000 34 H 4.417800 5.331265 5.207674 0.000000 35 H 2.797024 7.017853 4.409612 3.507371 0.000000 36 H 7.756326 9.310254 8.046205 5.279219 5.197182 37 H 9.072863 9.301157 9.026157 5.700321 6.817859 38 H 10.971867 10.242456 10.818334 7.063389 8.931859 39 H 9.411375 8.364193 9.786893 4.994574 8.045870 40 H 7.099421 7.196747 7.761640 2.741982 5.591225 41 H 3.357700 5.078593 4.931248 3.150423 4.414838 42 H 3.376614 7.025014 5.155075 6.903201 5.941829 43 H 2.128704 7.013710 3.759000 6.533451 4.522016 44 H 2.962226 5.150013 2.559374 3.528068 2.456505 45 H 4.131973 4.665048 3.718582 2.379852 3.252107 46 H 4.351658 7.432436 6.365620 2.576275 3.053653 47 H 4.501212 8.585666 6.689817 3.866918 2.513067 48 H 3.200017 7.616019 5.752989 3.671866 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.279479 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187343 8.843060 10.147167 7.398569 5.472356 42 H 10.990456 12.196725 13.897865 11.612045 9.505217 43 H 9.597242 11.068618 13.046744 11.520547 9.212941 44 H 5.528240 6.684859 8.665981 8.017241 5.814988 45 H 4.820983 5.454479 7.177323 6.353740 4.313736 46 H 5.806231 6.818431 8.372639 6.278720 3.955072 47 H 5.431139 6.955509 8.830809 7.476232 5.102164 48 H 6.719081 8.079682 9.865094 7.988508 5.618479 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232706 4.704612 0.000000 45 H 4.474891 7.182288 6.118872 1.768567 0.000000 46 H 3.380573 6.440109 6.187551 4.648970 4.321501 47 H 4.729871 6.819838 6.074911 4.773854 4.900831 48 H 3.322968 5.107475 4.707062 4.427743 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8243865743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7845595056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000027 -0.000004 0.000008 Rot= 1.000000 0.000000 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2829 1457. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000314 0.000001191 -0.000000193 2 9 0.000001226 0.000001518 0.000000546 3 9 0.000000561 0.000000434 0.000000218 4 8 0.000000148 -0.000000384 0.000000036 5 7 0.000001005 0.000000038 0.000000744 6 7 0.000001399 -0.000001037 0.000000705 7 7 0.000002115 -0.000000564 0.000001243 8 7 -0.000000659 0.000000173 -0.000000352 9 7 -0.000002328 -0.000003074 -0.000000982 10 6 0.000001624 -0.000000903 0.000000886 11 6 0.000001724 -0.000000295 0.000000972 12 6 0.000000895 0.000000065 0.000000398 13 6 -0.000000022 0.000000597 0.000000190 14 6 0.000000200 0.000001100 -0.000000188 15 6 -0.000000711 0.000001186 -0.000000347 16 6 -0.000000286 0.000000606 -0.000000186 17 6 -0.000000598 0.000000515 -0.000000472 18 6 -0.000000779 -0.000000066 -0.000000254 19 6 -0.000002092 -0.000002538 -0.000000895 20 6 -0.000001146 -0.000000626 -0.000000600 21 6 -0.000001161 -0.000000913 -0.000000558 22 6 -0.000001554 -0.000001461 -0.000000739 23 6 -0.000001681 -0.000001958 -0.000000720 24 6 -0.000001755 -0.000001652 -0.000000790 25 6 -0.000001234 -0.000001160 -0.000000567 26 6 0.000000782 0.000000635 0.000000197 27 6 0.000000483 0.000000354 0.000000294 28 6 0.000000573 0.000000844 0.000000275 29 6 0.000001267 0.000001207 0.000000457 30 6 0.000001288 0.000001523 0.000000662 31 6 0.000000953 0.000001391 0.000000345 32 1 0.000001762 -0.000001594 0.000001084 33 1 0.000002094 0.000000595 0.000001035 34 1 -0.000000275 -0.000000211 -0.000000175 35 1 0.000000216 0.000001435 0.000000030 36 1 -0.000000726 0.000000513 -0.000000430 37 1 -0.000001020 -0.000000571 -0.000000468 38 1 -0.000001583 -0.000001663 -0.000000672 39 1 -0.000001813 -0.000002047 -0.000000792 40 1 -0.000001255 -0.000000952 -0.000000595 41 1 0.000000089 0.000000063 0.000000082 42 1 0.000001345 0.000001462 0.000000592 43 1 0.000001636 0.000001970 0.000000718 44 1 0.000001033 0.000000646 0.000000454 45 1 0.000000586 -0.000000135 0.000000345 46 1 -0.000000847 0.000000749 -0.000000544 47 1 -0.000000825 0.000001605 -0.000000604 48 1 -0.000000341 0.000001388 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000041 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= -6.37D-11 DEPred=-2.95D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.67D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00148 0.00228 0.00287 0.00356 0.00683 Eigenvalues --- 0.00855 0.01121 0.01347 0.01693 0.01763 Eigenvalues --- 0.01836 0.01875 0.01942 0.02109 0.02123 Eigenvalues --- 0.02182 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02247 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02298 0.02314 0.02317 0.02328 0.02411 Eigenvalues --- 0.02508 0.02606 0.02752 0.03732 0.04588 Eigenvalues --- 0.04787 0.05014 0.05390 0.05472 0.05621 Eigenvalues --- 0.05705 0.05973 0.06472 0.06739 0.07196 Eigenvalues --- 0.07523 0.08180 0.08279 0.09534 0.12800 Eigenvalues --- 0.15540 0.15730 0.15879 0.15973 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16026 0.16036 0.16410 0.16571 0.17216 Eigenvalues --- 0.19125 0.19672 0.20756 0.22042 0.22276 Eigenvalues --- 0.22747 0.22950 0.23244 0.23748 0.24194 Eigenvalues --- 0.24343 0.24602 0.24868 0.24994 0.25010 Eigenvalues --- 0.25504 0.25756 0.25968 0.25992 0.27497 Eigenvalues --- 0.29461 0.29817 0.30588 0.31066 0.32067 Eigenvalues --- 0.33521 0.34598 0.34682 0.34989 0.35037 Eigenvalues --- 0.35103 0.35169 0.35411 0.35842 0.35950 Eigenvalues --- 0.35990 0.36001 0.36015 0.36034 0.36181 Eigenvalues --- 0.36436 0.36484 0.36560 0.37021 0.38539 Eigenvalues --- 0.39252 0.40426 0.41501 0.42349 0.42910 Eigenvalues --- 0.43547 0.44354 0.46115 0.46466 0.47152 Eigenvalues --- 0.47261 0.47569 0.47932 0.48094 0.48395 Eigenvalues --- 0.48874 0.50092 0.51041 0.52592 0.52866 Eigenvalues --- 0.53320 0.53827 0.55099 0.56171 0.60992 Eigenvalues --- 0.64805 0.69214 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.53595653D-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= 1.48163435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13789 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20136 -0.00000 0.00000 -0.00000 -0.00000 1.20135 D6 -0.89671 -0.00000 0.00000 -0.00000 -0.00000 -0.89672 D7 -2.97702 -0.00000 0.00000 -0.00000 -0.00000 -2.97702 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07665 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 -0.00000 0.00000 -0.00000 -0.00000 -3.07261 D13 0.07971 0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37887 0.00000 0.00000 0.00001 0.00001 -1.37886 D15 2.76642 0.00000 0.00000 0.00001 0.00001 2.76644 D16 0.71754 0.00000 0.00000 0.00001 0.00001 0.71755 D17 1.67708 -0.00000 0.00000 0.00001 0.00001 1.67709 D18 -0.46081 0.00000 0.00000 0.00001 0.00001 -0.46080 D19 -2.50969 0.00000 0.00000 0.00001 0.00001 -2.50968 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D23 -3.13556 -0.00000 0.00000 -0.00000 -0.00000 -3.13556 D24 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D25 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D28 0.01032 0.00000 0.00000 0.00000 0.00000 0.01032 D29 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D30 1.23168 0.00000 0.00000 0.00001 0.00001 1.23169 D31 -2.93766 0.00000 0.00000 0.00001 0.00001 -2.93765 D32 -0.82785 0.00000 0.00000 0.00001 0.00001 -0.82785 D33 -2.94028 0.00000 0.00000 0.00001 0.00001 -2.94027 D34 -0.82643 0.00000 0.00000 0.00000 0.00000 -0.82643 D35 1.28338 0.00000 0.00000 0.00000 0.00000 1.28338 D36 -0.85698 -0.00000 0.00000 0.00000 0.00000 -0.85698 D37 1.25687 -0.00000 0.00000 0.00000 0.00000 1.25687 D38 -2.91651 0.00000 0.00000 0.00000 0.00000 -2.91651 D39 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D40 1.15492 0.00000 0.00000 0.00000 0.00000 1.15493 D41 -3.06578 0.00000 0.00000 0.00000 0.00000 -3.06577 D42 -3.07746 0.00000 0.00000 0.00000 0.00000 -3.07746 D43 -0.95224 -0.00000 0.00000 0.00000 0.00000 -0.95224 D44 1.11024 -0.00000 0.00000 0.00000 0.00000 1.11024 D45 1.08041 0.00000 0.00000 0.00000 0.00000 1.08041 D46 -3.07756 0.00000 0.00000 0.00000 0.00000 -3.07756 D47 -1.01508 0.00000 0.00000 0.00000 0.00000 -1.01508 D48 0.07562 -0.00000 0.00000 -0.00000 -0.00000 0.07562 D49 -3.07067 0.00000 0.00000 -0.00000 -0.00000 -3.07067 D50 2.16634 0.00000 0.00000 -0.00000 -0.00000 2.16634 D51 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D52 -2.01397 -0.00000 0.00000 -0.00000 -0.00000 -2.01397 D53 1.12293 -0.00000 0.00000 -0.00000 -0.00000 1.12293 D54 1.01670 0.00000 0.00000 0.00000 0.00000 1.01670 D55 3.11232 0.00000 0.00000 0.00000 0.00000 3.11232 D56 -1.07349 0.00000 0.00000 0.00000 0.00000 -1.07349 D57 -1.10933 -0.00000 0.00000 0.00000 0.00000 -1.10933 D58 0.98629 -0.00000 0.00000 0.00000 0.00000 0.98629 D59 3.08367 -0.00000 0.00000 0.00000 0.00000 3.08367 D60 3.09219 0.00000 0.00000 0.00000 0.00000 3.09220 D61 -1.09537 0.00000 0.00000 0.00000 0.00000 -1.09537 D62 1.00200 0.00000 0.00000 0.00000 0.00000 1.00201 D63 2.29728 -0.00000 0.00000 0.00000 0.00000 2.29728 D64 -0.85196 -0.00000 0.00000 0.00000 0.00000 -0.85196 D65 -1.84660 0.00000 0.00000 0.00000 0.00000 -1.84660 D66 1.28735 0.00000 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0.00000 0.00000 3.13941 D85 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11947 0.00000 0.00000 0.00000 0.00000 -3.11947 D88 0.01369 0.00000 0.00000 0.00000 0.00000 0.01369 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D95 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.137697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900788 8.090860 6.694013 2 9 0 -1.723579 11.016834 3.033695 3 9 0 2.311101 9.211242 -0.086302 4 8 0 1.182475 8.320961 4.470135 5 7 0 1.081516 11.278830 4.989416 6 7 0 2.355137 11.067820 5.378259 7 7 0 2.183431 13.004722 4.225270 8 7 0 -0.474352 7.323281 6.509521 9 7 0 3.564409 4.010991 12.041776 10 6 0 2.971823 12.129547 4.897532 11 6 0 1.001204 12.430694 4.301018 12 6 0 0.044768 10.309820 5.235366 13 6 0 0.064246 9.133173 4.230339 14 6 0 -1.252286 8.309437 4.388230 15 6 0 -1.246114 7.079321 3.480127 16 6 0 -1.420539 7.885667 5.816481 17 6 0 -2.169496 7.369022 8.064578 18 6 0 -0.874051 7.026979 7.792589 19 6 0 2.813711 4.524048 11.323206 20 6 0 0.071483 6.388577 8.713486 21 6 0 -0.191029 6.312020 10.084739 22 6 0 0.701853 5.700240 10.942727 23 6 0 1.886965 5.155110 10.439300 24 6 0 2.162953 5.231820 9.071941 25 6 0 1.260647 5.843271 8.221564 26 6 0 0.183188 9.635530 2.803987 27 6 0 1.216702 9.193202 1.985005 28 6 0 1.305876 9.653696 0.684417 29 6 0 0.399084 10.549148 0.148835 30 6 0 -0.633365 11.001695 0.958253 31 6 0 -0.719157 10.539114 2.255738 32 1 0 4.028179 12.281081 5.043861 33 1 0 0.073618 12.798904 3.895184 34 1 0 1.028597 7.882522 5.322468 35 1 0 -2.084129 8.959710 4.117370 36 1 0 -2.727603 7.220888 8.972588 37 1 0 -1.093596 6.747555 10.489836 38 1 0 0.493945 5.647158 12.001440 39 1 0 3.079415 4.810840 8.684732 40 1 0 1.467102 5.898017 7.163131 41 1 0 1.944570 8.498217 2.371690 42 1 0 0.505976 10.884644 -0.871749 43 1 0 -1.366778 11.708189 0.598863 44 1 0 -0.910065 10.827563 5.197701 45 1 0 0.190124 9.913121 6.237514 46 1 0 -0.387996 6.452607 3.714424 47 1 0 -2.155289 6.497307 3.620374 48 1 0 -1.183243 7.378019 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831674 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378434 3.429584 5.616913 3.004802 0.000000 6 N 6.182091 4.704839 5.771502 3.121708 1.348271 7 N 7.489327 4.542717 5.744253 4.795779 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514179 9 N 9.329666 12.577368 13.255326 9.032121 10.426986 10 C 7.350231 5.172893 5.813059 4.229630 2.074951 11 C 6.307625 3.321077 5.597256 4.117204 1.344297 12 C 3.965821 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063802 5.790719 2.436166 3.824311 15 C 3.753694 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230181 9.481897 5.006188 5.942416 18 C 2.538971 6.267991 8.774572 4.116113 5.455297 19 C 8.173559 11.465568 12.345009 8.002628 9.420428 20 C 3.976233 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614012 10.868129 6.119325 7.228478 22 C 6.061819 9.833701 11.685730 6.999544 8.167418 23 C 6.750435 10.111322 11.288064 6.793368 8.237107 24 C 6.282525 9.221277 9.986549 5.628565 7.375829 25 C 4.970171 7.911090 9.025925 4.496474 6.326466 26 C 5.198963 2.365698 3.614112 2.345787 2.878112 27 C 6.351664 3.615334 2.342722 2.633980 3.659864 28 C 7.500248 4.068766 1.341734 4.015355 4.606997 29 C 7.731216 3.612043 2.345440 4.924648 4.942608 30 C 6.820052 2.344409 3.600930 4.776706 4.389521 31 C 5.518310 1.357313 4.053500 3.666055 3.355979 32 H 8.263869 6.222685 6.220195 4.910168 3.112923 33 H 6.232674 2.673547 5.807742 4.648883 2.126929 34 H 4.167086 4.757822 5.715339 0.970761 3.413009 35 H 2.839176 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119531 10.555261 6.063906 6.844118 37 H 4.413466 8.614967 11.380527 6.625172 7.451053 38 H 6.757563 10.685096 12.732566 8.021461 9.012738 39 H 7.105231 9.670436 9.843012 5.803633 7.712448 40 H 4.909897 7.309924 8.015240 3.633717 5.816087 41 H 6.505837 4.498556 2.585435 2.239572 3.915247 42 H 8.755114 4.498987 2.583733 5.963711 5.902532 43 H 7.251835 2.556107 4.497887 5.740971 5.045339 44 H 3.700199 2.319601 6.396021 3.345315 2.052662 45 H 3.617010 3.891644 6.706849 2.577472 2.053653 46 H 4.227995 4.804097 5.416707 2.555039 5.203605 47 H 3.541530 4.577848 6.407303 3.897239 5.934151 48 H 4.647028 3.727068 4.682900 3.259812 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675356 0.000000 9 N 9.780779 11.995502 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830620 0.000000 11 C 2.202501 1.316399 5.756772 11.720954 2.080831 12 C 2.435732 3.585620 3.288217 9.919191 3.463119 13 C 3.210726 4.413600 2.959809 9.975292 4.228169 14 C 4.647831 5.820345 2.465271 10.012690 5.718018 15 C 5.699126 6.886755 3.135660 10.288714 6.730885 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431930 8.090079 2.300827 7.744169 7.689340 18 C 5.708331 7.603116 1.376160 6.844831 7.014863 19 C 8.852888 11.076993 6.466732 1.158931 9.957805 20 C 6.183375 8.269086 2.455417 5.378751 7.478784 21 C 7.159019 9.206720 3.726272 4.819549 8.411562 22 C 7.906173 10.033681 4.865288 3.500815 9.112252 23 C 7.797016 10.015911 5.071484 2.586650 8.973900 24 C 6.909350 9.160166 4.230318 3.503487 8.102999 25 C 6.047992 8.252774 2.851621 4.822717 7.313999 26 C 3.660013 4.168030 4.416994 11.331587 4.287137 27 C 4.040347 4.525598 5.179529 11.554467 4.492815 28 C 5.013267 4.953496 6.521648 12.881410 5.162902 29 C 5.607320 5.082427 7.185224 13.935883 5.627324 30 C 5.335913 4.756034 6.661275 13.759932 5.457779 31 C 4.413723 4.287574 5.338181 12.519260 4.809562 32 H 2.093536 2.144024 6.855708 10.843445 1.077154 33 H 3.225135 2.145374 6.092411 12.481187 3.138843 34 H 3.450934 5.364179 1.995170 8.158934 4.689768 35 H 5.073564 5.880972 3.315368 10.917510 6.018237 36 H 7.317946 8.950309 3.339809 7.701479 8.554793 37 H 7.529055 9.441177 4.069131 5.620882 8.761697 38 H 8.758660 10.837754 5.823071 3.479428 9.931100 39 H 7.113870 9.371729 4.865508 3.484928 8.241234 40 H 5.540870 7.723303 2.495562 5.635667 6.799198 41 H 3.976289 4.878668 4.934907 10.782840 4.541110 42 H 6.520395 5.769592 8.253939 14.945242 6.396467 43 H 6.091415 5.237920 7.413482 14.645945 6.122055 44 H 3.279005 3.905812 3.767056 10.645560 4.105402 45 H 2.599794 4.192898 2.687524 8.939262 3.800782 46 H 5.620793 7.057154 2.928839 9.535607 6.701924 47 H 6.657604 7.844542 3.443103 10.479348 7.722729 48 H 5.898801 6.796935 4.135810 11.232176 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059622 4.642812 4.775272 3.903996 4.685483 18 C 6.701328 4.261533 4.243357 3.657515 4.328799 19 C 10.728996 8.843302 8.894512 8.885684 9.193774 20 C 7.539326 5.241582 5.256564 4.914255 5.440702 21 C 8.503589 6.289231 6.503697 6.129123 6.732226 22 C 9.460493 7.365729 7.566222 7.320382 7.834975 23 C 9.560189 7.552858 7.595952 7.511333 7.870760 24 C 8.714079 6.707616 6.562487 6.562982 6.804660 25 C 7.670211 5.508702 5.308927 5.204926 5.503898 26 C 3.274629 2.526941 1.516902 2.515738 3.005707 27 C 3.986441 3.631132 2.524537 3.557027 3.573422 28 C 4.569939 4.767812 3.792909 4.697815 4.577778 29 C 4.598194 5.104471 4.333103 5.071076 5.083688 30 C 3.985967 4.385459 3.832047 4.404096 4.703224 31 C 3.274276 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571112 33 H 1.077356 2.827094 3.681033 4.707062 5.884521 34 H 4.661543 2.620550 1.920116 2.501497 3.035401 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929039 5.585192 5.825820 4.937391 5.690517 37 H 8.659546 6.449423 6.798019 6.300337 7.019213 38 H 10.274734 8.229333 8.528009 8.252152 8.814288 39 H 9.033166 7.165612 6.900393 7.033046 7.137515 40 H 7.147351 5.020291 4.586449 4.572756 4.724568 41 H 4.480694 3.884816 2.719075 3.784437 3.663654 42 H 5.421534 6.151422 5.412401 6.114783 6.040623 43 H 4.453684 5.044309 4.676126 5.091554 5.453682 44 H 2.650853 1.086822 2.180832 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168770 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499455 2.165371 1.088582 48 H 5.812254 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757451 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727865 10.277353 6.743691 27 C 4.831656 7.194108 6.541545 10.561886 7.379019 28 C 6.074319 8.471407 7.885293 11.906750 8.755038 29 C 6.521302 8.908973 8.511964 12.922802 9.527378 30 C 5.825088 8.127476 7.909769 12.699389 9.051039 31 C 4.495732 6.774628 6.558643 11.440329 7.717162 32 H 7.043091 8.465473 7.693696 10.053689 7.990194 33 H 5.483046 7.204098 7.028724 11.452373 8.019248 34 H 2.498465 4.243896 3.233191 7.104564 3.827133 35 H 2.116813 4.256527 4.325155 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821041 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665087 3.396883 39 H 6.158816 5.871963 4.619208 2.667281 3.396724 40 H 3.755355 4.025085 2.674279 4.583379 2.142895 41 H 4.854458 7.114042 6.284530 9.832550 6.940995 42 H 7.578769 9.968736 9.584196 13.946316 10.596232 43 H 6.468237 8.672348 8.596871 13.568341 9.808872 44 H 3.049299 4.665475 4.602084 9.545817 5.747067 45 H 2.623371 3.921532 3.446817 7.860635 4.308936 46 H 2.745624 4.789300 4.146996 8.477253 5.020542 47 H 2.700053 4.528911 4.396532 9.376477 5.559688 48 H 3.427317 5.715043 5.377689 10.154601 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012185 9.055088 9.015267 7.911978 6.700171 27 C 8.711407 9.628429 9.393112 8.173898 7.079452 28 C 10.088290 11.010340 10.757913 9.520407 8.445708 29 C 10.817749 11.836878 11.713373 10.535988 9.383844 30 C 10.270417 11.383231 11.420371 10.341315 9.107815 31 C 8.912940 10.044787 10.136570 9.106841 7.846123 32 H 8.879294 9.442910 9.191030 8.330461 7.694312 33 H 8.969967 10.022653 10.224543 9.403452 8.276922 34 H 5.160736 6.037916 5.861531 4.729856 3.552063 35 H 6.797322 8.060480 8.379222 7.515494 6.143625 36 H 2.914983 4.237332 5.264307 5.280512 4.285791 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296467 9.101412 8.733041 7.457238 6.460458 42 H 11.892827 12.903420 12.754392 11.557550 10.424650 43 H 10.976468 12.139612 12.262295 11.233673 9.970265 44 H 6.692555 7.867214 8.214284 7.467632 6.220845 45 H 5.283403 6.336345 6.570613 5.817269 4.652543 46 H 6.374910 7.348618 7.216849 6.058106 4.837729 47 H 6.758747 7.900343 8.039842 7.068823 5.767784 48 H 7.786848 8.873843 8.856171 7.736175 6.465994 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176865 5.176485 5.772247 6.334919 6.329219 33 H 3.348081 4.237512 4.660452 4.382061 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235665 8.262802 9.533168 9.935397 9.105487 37 H 8.309203 9.146082 10.504731 11.118296 10.447994 38 H 10.029796 10.650154 12.032730 12.826642 12.324522 39 H 8.139345 8.219559 9.518600 10.628918 10.574020 40 H 5.883841 6.142796 7.490319 8.483752 8.304216 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997926 4.616558 5.528319 5.915558 5.449096 48 H 2.664476 3.042594 3.799995 4.217543 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774537 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331270 5.207681 0.000000 35 H 2.797023 7.017848 4.409609 3.507372 0.000000 36 H 7.756324 9.310266 8.046188 5.279222 5.197182 37 H 9.072843 9.301136 9.026110 5.700311 6.817852 38 H 10.971852 10.242443 10.818296 7.063382 8.931854 39 H 9.411389 8.364246 9.786918 4.994588 8.045875 40 H 7.099438 7.196800 7.761670 2.742005 5.591231 41 H 3.357700 5.078581 4.931268 3.150424 4.414838 42 H 3.376614 7.024983 5.155092 6.903201 5.941829 43 H 2.128704 7.013684 3.759006 6.533451 4.522015 44 H 2.962227 5.150013 2.559369 3.528065 2.456504 45 H 4.131972 4.665052 3.718579 2.379849 3.252111 46 H 4.351664 7.432437 6.365631 2.576276 3.053653 47 H 4.501213 8.585665 6.689819 3.866920 2.513066 48 H 3.200021 7.616010 5.752999 3.671864 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279488 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756014 4.283206 4.941578 2.469165 0.000000 41 H 8.187346 8.843052 10.147163 7.398589 5.472379 42 H 10.990456 12.196711 13.897856 11.612063 9.505236 43 H 9.597238 11.068597 13.046728 11.520561 9.212957 44 H 5.528230 6.684822 8.665951 8.017250 5.815004 45 H 4.820984 5.454447 7.177297 6.353751 4.313758 46 H 5.806230 6.818436 8.372645 6.278718 3.955065 47 H 5.431142 6.955524 8.830824 7.476230 5.102156 48 H 6.719083 8.079685 9.865098 7.988508 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187558 4.648968 4.321500 47 H 4.729873 6.819841 6.074913 4.773851 4.900834 48 H 3.322966 5.107480 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245561113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847290387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2542 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 0.000001177 -0.000000171 2 9 0.000001254 0.000001509 0.000000528 3 9 0.000000556 0.000000435 0.000000226 4 8 0.000000094 -0.000000299 0.000000034 5 7 0.000001022 -0.000000220 0.000000746 6 7 0.000001196 -0.000000860 0.000000763 7 7 0.000002269 -0.000000560 0.000001157 8 7 -0.000000658 0.000000168 -0.000000531 9 7 -0.000002363 -0.000003053 -0.000001015 10 6 0.000001647 -0.000000906 0.000000879 11 6 0.000001770 -0.000000286 0.000001070 12 6 0.000000954 0.000000189 0.000000386 13 6 0.000000001 0.000000552 0.000000166 14 6 0.000000146 0.000001085 -0.000000172 15 6 -0.000000667 0.000001193 -0.000000364 16 6 -0.000000204 0.000000588 -0.000000079 17 6 -0.000000750 0.000000540 -0.000000400 18 6 -0.000000769 0.000000035 -0.000000428 19 6 -0.000002215 -0.000002448 -0.000001020 20 6 -0.000001113 -0.000000671 -0.000000540 21 6 -0.000001154 -0.000000948 -0.000000402 22 6 -0.000001438 -0.000001564 -0.000000789 23 6 -0.000001637 -0.000001994 -0.000000627 24 6 -0.000001715 -0.000001663 -0.000000587 25 6 -0.000001179 -0.000001163 -0.000000653 26 6 0.000000731 0.000000657 0.000000230 27 6 0.000000449 0.000000376 0.000000312 28 6 0.000000633 0.000000815 0.000000226 29 6 0.000001216 0.000001226 0.000000477 30 6 0.000001278 0.000001518 0.000000683 31 6 0.000000986 0.000001360 0.000000363 32 1 0.000001732 -0.000001590 0.000001083 33 1 0.000002028 0.000000590 0.000001001 34 1 -0.000000260 -0.000000266 -0.000000169 35 1 0.000000224 0.000001418 0.000000017 36 1 -0.000000748 0.000000513 -0.000000420 37 1 -0.000001050 -0.000000596 -0.000000492 38 1 -0.000001610 -0.000001683 -0.000000732 39 1 -0.000001820 -0.000001999 -0.000000806 40 1 -0.000001253 -0.000000900 -0.000000606 41 1 0.000000110 0.000000041 0.000000084 42 1 0.000001344 0.000001460 0.000000583 43 1 0.000001643 0.000001963 0.000000709 44 1 0.000001057 0.000000641 0.000000485 45 1 0.000000590 -0.000000136 0.000000306 46 1 -0.000000856 0.000000759 -0.000000541 47 1 -0.000000825 0.000001601 -0.000000598 48 1 -0.000000358 0.000001401 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000061 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= 5.23D-11 DEPred=-4.14D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00174 0.00311 0.00353 0.00686 Eigenvalues --- 0.00864 0.01125 0.01358 0.01689 0.01760 Eigenvalues --- 0.01835 0.01871 0.01945 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02219 0.02227 0.02229 Eigenvalues --- 0.02248 0.02256 0.02263 0.02267 0.02282 Eigenvalues --- 0.02298 0.02314 0.02318 0.02329 0.02408 Eigenvalues --- 0.02508 0.02605 0.02743 0.03736 0.04585 Eigenvalues --- 0.04861 0.05006 0.05394 0.05476 0.05618 Eigenvalues --- 0.05703 0.05978 0.06483 0.06741 0.07197 Eigenvalues --- 0.07525 0.08187 0.08298 0.09537 0.12794 Eigenvalues --- 0.15547 0.15722 0.15858 0.15938 0.15990 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16026 0.16033 0.16407 0.16596 0.17211 Eigenvalues --- 0.19131 0.19654 0.20874 0.22042 0.22270 Eigenvalues --- 0.22718 0.22965 0.23184 0.23773 0.24162 Eigenvalues --- 0.24373 0.24601 0.24885 0.24995 0.25001 Eigenvalues --- 0.25521 0.25755 0.25925 0.26003 0.27575 Eigenvalues --- 0.29492 0.29818 0.30538 0.31090 0.32101 Eigenvalues --- 0.33522 0.34595 0.34669 0.34990 0.35038 Eigenvalues --- 0.35108 0.35175 0.35412 0.35843 0.35950 Eigenvalues --- 0.35991 0.36000 0.36016 0.36034 0.36183 Eigenvalues --- 0.36433 0.36485 0.36562 0.37034 0.38553 Eigenvalues --- 0.39237 0.40468 0.41450 0.42334 0.42910 Eigenvalues --- 0.43533 0.44334 0.46115 0.46511 0.47149 Eigenvalues --- 0.47269 0.47579 0.47943 0.48122 0.48397 Eigenvalues --- 0.48869 0.50167 0.51210 0.52749 0.52857 Eigenvalues --- 0.53287 0.53890 0.55151 0.56134 0.61076 Eigenvalues --- 0.64865 0.69074 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.39459283D-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= 1.48969706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10800 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20813 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09698 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 -0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00002 -0.00002 3.13456 D3 0.00570 0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 0.00000 0.00000 -0.00001 -0.00001 -3.11532 D5 1.20135 0.00000 0.00000 -0.00001 -0.00001 1.20134 D6 -0.89672 -0.00000 0.00000 -0.00001 -0.00001 -0.89673 D7 -2.97702 0.00000 0.00000 -0.00001 -0.00001 -2.97703 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 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0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000497 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-4.507982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090830 6.694012 2 9 0 -1.723564 11.016861 3.033705 3 9 0 2.311064 9.211197 -0.086318 4 8 0 1.182460 8.320947 4.470129 5 7 0 1.081551 11.278816 4.989408 6 7 0 2.355169 11.067785 5.378249 7 7 0 2.183495 13.004685 4.225252 8 7 0 -0.474358 7.323306 6.509535 9 7 0 3.564437 4.011044 12.041783 10 6 0 2.971873 12.129499 4.897516 11 6 0 1.001258 12.430679 4.301005 12 6 0 0.044787 10.309825 5.235365 13 6 0 0.064241 9.133175 4.230341 14 6 0 -1.252301 8.309457 4.388242 15 6 0 -1.246156 7.079346 3.480133 16 6 0 -1.420549 7.885681 5.816492 17 6 0 -2.169518 7.368989 8.064574 18 6 0 -0.874063 7.026975 7.792594 19 6 0 2.813732 4.524090 11.323212 20 6 0 0.071477 6.388581 8.713491 21 6 0 -0.191099 6.311895 10.084726 22 6 0 0.701791 5.700127 10.942712 23 6 0 1.886977 5.155138 10.439306 24 6 0 2.163028 5.231974 9.071967 25 6 0 1.260712 5.843412 8.221590 26 6 0 0.183180 9.635527 2.803986 27 6 0 1.216681 9.193180 1.984997 28 6 0 1.305852 9.653669 0.684407 29 6 0 0.399070 10.549133 0.148830 30 6 0 -0.633366 11.001699 0.958255 31 6 0 -0.719155 10.539124 2.255742 32 1 0 4.028231 12.281015 5.043842 33 1 0 0.073677 12.798903 3.895172 34 1 0 1.028585 7.882520 5.322468 35 1 0 -2.084137 8.959744 4.117393 36 1 0 -2.727632 7.220839 8.972577 37 1 0 -1.093727 6.747314 10.489811 38 1 0 0.493832 5.646945 12.001410 39 1 0 3.079545 4.811103 8.684773 40 1 0 1.467218 5.898253 7.163173 41 1 0 1.944541 8.498185 2.371679 42 1 0 0.505959 10.884625 -0.871756 43 1 0 -1.366770 11.708203 0.598868 44 1 0 -0.910037 10.827584 5.197701 45 1 0 0.190139 9.913127 6.237513 46 1 0 -0.388040 6.452622 3.714412 47 1 0 -2.155334 6.497339 3.620393 48 1 0 -1.183301 7.378048 2.435291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831709 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655288 4.216189 4.777814 0.000000 5 N 5.378488 3.429587 5.616915 3.004799 0.000000 6 N 6.182136 4.704843 5.771512 3.121706 1.348271 7 N 7.489386 4.542724 5.744254 4.795773 2.185598 8 N 2.551627 5.223434 7.404591 2.810606 4.514166 9 N 9.329670 12.577357 13.255314 9.032110 10.426947 10 C 7.350282 5.172899 5.813068 4.229625 2.074951 11 C 6.307686 3.321082 5.597255 4.117200 1.344297 12 C 3.965871 2.911060 5.887555 2.415683 1.440250 13 C 3.993455 2.859451 4.867016 1.402721 2.492966 14 C 2.842878 3.063804 5.790716 2.436165 3.824311 15 C 3.753665 3.991396 5.469751 2.901697 5.033059 16 C 1.733004 4.200001 7.108100 2.962736 4.296270 17 C 1.712975 6.230208 9.481897 5.006197 5.942461 18 C 2.538971 6.268003 8.774571 4.116117 5.455312 19 C 8.173562 11.465559 12.344999 8.002619 9.420395 20 C 3.976235 7.543416 9.508919 4.793166 6.229241 21 C 4.690851 8.614061 10.868159 6.119366 7.228568 22 C 6.061820 9.833738 11.685755 6.999576 8.167486 23 C 6.750439 10.111317 11.288056 6.793362 8.237083 24 C 6.282530 9.221232 9.986506 5.628515 7.375715 25 C 4.970176 7.911045 9.025882 4.496417 6.326351 26 C 5.198979 2.365698 3.614112 2.345787 2.878113 27 C 6.351671 3.615334 2.342722 2.633979 3.659865 28 C 7.500255 4.068766 1.341734 4.015354 4.606999 29 C 7.731227 3.612042 2.345440 4.924647 4.942612 30 C 6.820071 2.344409 3.600930 4.776706 4.389525 31 C 5.518333 1.357313 4.053500 3.666055 3.355982 32 H 8.263917 6.222692 6.220208 4.910163 3.112923 33 H 6.232738 2.673551 5.807736 4.648878 2.126929 34 H 4.167094 4.757821 5.715339 0.970761 3.412999 35 H 2.839178 2.352897 6.087052 3.347109 4.019961 36 H 2.445145 7.119560 10.555262 6.063917 6.844172 37 H 4.413465 8.615059 11.380589 6.625248 7.451226 38 H 6.757562 10.685157 12.732611 8.021514 9.012855 39 H 7.105237 9.670360 9.842937 5.803547 7.712264 40 H 4.909906 7.309839 8.015159 3.633595 5.815879 41 H 6.505838 4.498556 2.585435 2.239570 3.915247 42 H 8.755125 4.498987 2.583734 5.963710 5.902536 43 H 7.251857 2.556107 4.497887 5.740970 5.045343 44 H 3.700263 2.319597 6.396019 3.345315 2.052662 45 H 3.617060 3.891642 6.706852 2.577476 2.053653 46 H 4.227973 4.804088 5.416682 2.555037 5.203600 47 H 3.541480 4.577850 6.407296 3.897238 5.934151 48 H 4.646999 3.727055 4.682898 3.259824 5.183537 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827748 6.675342 0.000000 9 N 9.780726 11.995447 7.608463 0.000000 10 C 1.318584 1.356256 6.129812 10.830558 0.000000 11 C 2.202501 1.316399 5.756761 11.720912 2.080831 12 C 2.435731 3.585620 3.288208 9.919169 3.463119 13 C 3.210726 4.413599 2.959804 9.975281 4.228168 14 C 4.647830 5.820345 2.465273 10.012692 5.718017 15 C 5.699126 6.886752 3.135676 10.288739 6.730883 16 C 4.957205 6.459518 1.300712 8.866631 6.176396 17 C 6.431969 8.090129 2.300827 7.744174 7.689383 18 C 5.708340 7.603131 1.376160 6.844833 7.014873 19 C 8.852841 11.076945 6.466732 1.158931 9.957751 20 C 6.183368 8.269084 2.455417 5.378753 7.478777 21 C 7.159112 9.206821 3.726282 4.819548 8.411661 22 C 7.906242 10.033758 4.865296 3.500814 9.112326 23 C 7.796980 10.015876 5.071485 2.586650 8.973859 24 C 6.909208 9.160028 4.230311 3.503487 8.102846 25 C 6.047851 8.252641 2.851611 4.822717 7.313852 26 C 3.660017 4.168030 4.416991 11.331575 4.287140 27 C 4.040353 4.525598 5.179525 11.554455 4.492820 28 C 5.013277 4.953498 6.521645 12.881398 5.162911 29 C 5.607330 5.082433 7.185221 13.935871 5.627335 30 C 5.335922 4.756041 6.661273 13.759920 5.457789 31 C 4.413729 4.287580 5.338180 12.519249 4.809569 32 H 2.093536 2.144024 6.855687 10.843372 1.077154 33 H 3.225134 2.145374 6.092405 12.481152 3.138843 34 H 3.450920 5.364166 1.995165 8.158925 4.689753 35 H 5.073562 5.880975 3.315367 10.917508 6.018237 36 H 7.317995 8.950370 3.339809 7.701490 8.554847 37 H 7.529237 9.441375 4.069150 5.620879 8.761893 38 H 8.758786 10.837893 5.823081 3.479428 9.931238 39 H 7.113641 9.371501 4.865496 3.484929 8.240985 40 H 5.540620 7.723070 2.495543 5.635665 6.798942 41 H 3.976295 4.878665 4.934902 10.782829 4.541113 42 H 6.520406 5.769599 8.253936 14.945230 6.396480 43 H 6.091424 5.237930 7.413481 14.645933 6.122066 44 H 3.279004 3.905812 3.767053 10.645544 4.105402 45 H 2.599793 4.192898 2.687512 8.939240 3.800781 46 H 5.620789 7.057143 2.928865 9.535643 6.701916 47 H 6.657602 7.844542 3.443115 10.479372 7.722728 48 H 5.898808 6.796934 4.135826 11.232205 6.775272 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861865 3.896584 2.549150 1.529011 0.000000 16 C 5.368319 2.891607 2.505337 1.499263 2.477734 17 C 7.059672 4.642853 4.775288 3.903996 4.685466 18 C 6.701345 4.261550 4.243364 3.657517 4.328801 19 C 10.728960 8.843283 8.894503 8.885687 9.193797 20 C 7.539328 5.241587 5.256566 4.914258 5.440713 21 C 8.503684 6.289307 6.503740 6.129137 6.732219 22 C 9.460564 7.365785 7.566255 7.320393 7.834975 23 C 9.560164 7.552845 7.595946 7.511336 7.870781 24 C 8.713962 6.707536 6.562440 6.562976 6.804699 25 C 7.670097 5.508617 5.308875 5.204918 5.503939 26 C 3.274628 2.526941 1.516902 2.515737 3.005701 27 C 3.986439 3.631132 2.524537 3.557025 3.573415 28 C 4.569939 4.767813 3.792909 4.697813 4.577769 29 C 4.598196 5.104471 4.333103 5.071074 5.083677 30 C 3.985971 4.385459 3.832047 4.404096 4.703215 31 C 3.274279 3.084532 2.547438 3.131008 3.707684 32 H 3.120380 4.448607 5.126783 6.639812 7.571111 33 H 1.077356 2.827094 3.681031 4.707064 5.884518 34 H 4.661532 2.620545 1.920115 2.501498 3.035414 35 H 4.647662 2.757698 2.158324 1.090038 2.155043 36 H 7.929100 5.585239 5.825838 4.937390 5.690495 37 H 8.659729 6.449566 6.798101 6.300363 7.019193 38 H 10.274860 8.229426 8.528063 8.252168 8.814278 39 H 9.032975 7.165481 6.900314 7.033032 7.137569 40 H 7.147146 5.020131 4.586346 4.572737 4.724634 41 H 4.480691 3.884817 2.719074 3.784435 3.663649 42 H 5.421537 6.151423 5.412401 6.114781 6.040612 43 H 4.453689 5.044309 4.676126 5.091555 5.453673 44 H 2.650853 1.086822 2.180832 2.667082 4.136702 45 H 3.278116 1.087565 2.157062 2.841160 4.206710 46 H 6.165338 4.168770 2.766966 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165372 1.088582 48 H 5.812251 4.236028 2.803397 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598860 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712342 3.018709 2.496327 3.709326 1.398253 22 C 5.963146 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195733 4.258193 1.427720 2.792107 24 C 5.521078 4.934838 3.752699 2.447982 2.416781 25 C 4.140594 3.757462 2.478331 3.711137 1.397661 26 C 3.835244 6.192428 5.727871 10.277344 6.743692 27 C 4.831654 7.194114 6.541547 10.561876 7.379018 28 C 6.074318 8.471412 7.885295 11.906740 8.755037 29 C 6.521302 8.908983 8.511968 12.922792 9.527379 30 C 5.825091 8.127491 7.909776 12.699379 9.051042 31 C 4.495737 6.774647 6.558652 11.440320 7.717165 32 H 7.043093 8.465514 7.693703 10.053625 7.990183 33 H 5.483058 7.204152 7.028745 11.452345 8.019254 34 H 2.498465 4.243904 3.233195 7.104556 3.827133 35 H 2.116813 4.256527 4.325156 9.776909 5.690489 36 H 3.480137 1.076062 2.205824 6.595805 2.931687 37 H 4.821058 2.724992 2.720559 4.572255 2.154460 38 H 6.850548 5.055447 4.635704 2.665087 3.396883 39 H 6.158807 5.871975 4.619209 2.667282 3.396724 40 H 3.755345 4.025101 2.674282 4.583377 2.142896 41 H 4.854454 7.114044 6.284529 9.832541 6.940993 42 H 7.578770 9.968744 9.584199 13.946306 10.596233 43 H 6.468242 8.672366 8.596880 13.568331 9.808876 44 H 3.049314 4.665526 4.602107 9.545804 5.747078 45 H 2.623378 3.921578 3.446835 7.860616 4.308941 46 H 2.745627 4.789290 4.147006 8.477288 5.020562 47 H 2.700046 4.528875 4.396524 9.376499 5.559691 48 H 3.427316 5.715027 5.377692 10.154629 6.478373 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781623 2.405035 1.382451 0.000000 26 C 8.012227 9.055120 9.015261 7.911932 6.700123 27 C 8.711444 9.628458 9.393105 8.173853 7.079406 28 C 10.088325 11.010369 10.757906 9.520363 8.445664 29 C 10.817787 11.836909 11.713367 10.535944 9.383800 30 C 10.270459 11.383264 11.420365 10.341270 9.107771 31 C 8.912984 10.044821 10.136565 9.106797 7.846077 32 H 8.879395 9.442985 9.190981 8.330292 7.694153 33 H 8.970058 10.022723 10.224524 9.403351 8.276823 34 H 5.160774 6.037945 5.861525 4.729809 3.552007 35 H 6.797334 8.060489 8.379222 7.515483 6.143612 36 H 2.914970 4.237327 5.264317 5.280532 4.285811 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138125 1.079769 41 H 8.296500 9.101438 8.733034 7.457193 6.460411 42 H 11.892865 12.903450 12.754386 11.557507 10.424607 43 H 10.976512 12.139647 12.262290 11.233629 9.970222 44 H 6.692632 7.867272 8.214278 7.467565 6.220774 45 H 5.283489 6.336407 6.570600 5.817182 4.652448 46 H 6.374910 7.348626 7.216881 6.058162 4.837786 47 H 6.758713 7.900320 8.039860 7.068879 5.767842 48 H 7.786848 8.873850 8.856196 7.736215 6.466032 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176870 5.176492 5.772259 6.334933 6.329231 33 H 3.348077 4.237506 4.660446 4.382057 3.515016 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706002 3.936623 4.874315 4.943882 4.031683 36 H 7.235679 8.262809 9.533175 9.935408 9.105504 37 H 8.309282 9.146152 10.504800 11.118370 10.448075 38 H 10.029850 10.650203 12.032779 12.826694 12.324579 39 H 8.139266 8.219480 9.518523 10.628841 10.573943 40 H 5.883747 6.142704 7.490233 8.483669 8.304132 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395165 2.139328 1.079618 2.158867 43 H 3.400129 3.862759 3.372141 2.159669 1.079902 44 H 2.888943 4.185173 5.163145 5.223256 4.252031 45 H 3.444737 4.433509 5.670020 6.125376 5.452864 46 H 3.359472 3.616167 4.721960 5.487652 5.324536 47 H 3.997924 4.616554 5.528313 5.915553 5.449094 48 H 2.664474 3.042595 3.799991 4.217533 3.951570 31 32 33 34 35 31 C 0.000000 32 H 5.774545 0.000000 33 H 2.902226 4.150440 0.000000 34 H 4.417799 5.331254 5.207672 0.000000 35 H 2.797027 7.017849 4.409613 3.507372 0.000000 36 H 7.756344 9.310318 8.046252 5.279231 5.197180 37 H 9.072927 9.301338 9.026285 5.700380 6.817878 38 H 10.971909 10.242589 10.818416 7.063428 8.931869 39 H 9.411311 8.363969 9.786750 4.994510 8.045855 40 H 7.099351 7.196527 7.761492 2.741880 5.591209 41 H 3.357700 5.078585 4.931261 3.150425 4.414839 42 H 3.376614 7.024999 5.155088 6.903201 5.941833 43 H 2.128704 7.013697 3.759007 6.533450 4.522019 44 H 2.962224 5.150013 2.559370 3.528063 2.456502 45 H 4.131972 4.665051 3.718579 2.379845 3.252104 46 H 4.351649 7.432429 6.365621 2.576291 3.053653 47 H 4.501212 8.585662 6.689821 3.866927 2.513069 48 H 3.200011 7.616016 5.752992 3.671883 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.279445 0.000000 38 H 4.693485 2.452771 0.000000 39 H 6.293883 4.941991 4.287730 0.000000 40 H 4.756043 4.283207 4.941576 2.469162 0.000000 41 H 8.187348 8.843115 10.147209 7.398511 5.472284 42 H 10.990465 12.196784 13.897908 11.611988 9.505156 43 H 9.597259 11.068681 13.046787 11.520484 9.212877 44 H 5.528286 6.684966 8.666044 8.017137 5.814871 45 H 4.821035 5.454605 7.177398 6.353613 4.313582 46 H 5.806216 6.818420 8.372642 6.278791 3.955155 47 H 5.431100 6.955457 8.830781 7.476315 5.102262 48 H 6.719061 8.079674 9.865096 7.988560 5.618533 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232705 4.704610 0.000000 45 H 4.474892 7.182288 6.118871 1.768567 0.000000 46 H 3.380561 6.440095 6.187540 4.648969 4.321507 47 H 4.729868 6.819836 6.074911 4.773854 4.900833 48 H 3.322974 5.107469 4.707053 4.427740 4.771777 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392842 0.0703511 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8241894045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7843623398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000053 -0.000025 0.000034 Rot= 1.000000 0.000001 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2023 79. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 0.000001246 -0.000000185 2 9 0.000001252 0.000001511 0.000000536 3 9 0.000000575 0.000000430 0.000000207 4 8 0.000000174 -0.000000241 0.000000102 5 7 0.000000949 -0.000000093 0.000000990 6 7 0.000001278 -0.000000941 0.000000599 7 7 0.000002342 -0.000000493 0.000001341 8 7 -0.000000687 0.000000136 -0.000000390 9 7 -0.000002451 -0.000002995 -0.000001075 10 6 0.000001628 -0.000000835 0.000000824 11 6 0.000001772 -0.000000484 0.000000903 12 6 0.000000924 0.000000077 0.000000307 13 6 0.000000050 0.000000693 0.000000182 14 6 0.000000221 0.000001097 -0.000000176 15 6 -0.000000655 0.000001180 -0.000000298 16 6 -0.000000403 0.000000530 -0.000000119 17 6 -0.000000732 0.000000515 -0.000000448 18 6 -0.000000729 -0.000000001 -0.000000459 19 6 -0.000001779 -0.000002755 -0.000000665 20 6 -0.000001097 -0.000000653 -0.000000421 21 6 -0.000001218 -0.000000899 -0.000000574 22 6 -0.000001586 -0.000001408 -0.000000747 23 6 -0.000001800 -0.000001893 -0.000000657 24 6 -0.000001762 -0.000001667 -0.000000921 25 6 -0.000001245 -0.000001149 -0.000000687 26 6 0.000000713 0.000000634 0.000000199 27 6 0.000000499 0.000000345 0.000000286 28 6 0.000000530 0.000000881 0.000000265 29 6 0.000001296 0.000001202 0.000000442 30 6 0.000001305 0.000001492 0.000000678 31 6 0.000000910 0.000001392 0.000000350 32 1 0.000001731 -0.000001587 0.000001073 33 1 0.000002032 0.000000630 0.000001018 34 1 -0.000000287 -0.000000284 -0.000000201 35 1 0.000000182 0.000001437 0.000000009 36 1 -0.000000683 0.000000493 -0.000000429 37 1 -0.000001003 -0.000000527 -0.000000491 38 1 -0.000001568 -0.000001665 -0.000000638 39 1 -0.000001760 -0.000002082 -0.000000792 40 1 -0.000001282 -0.000000952 -0.000000580 41 1 0.000000101 0.000000061 0.000000090 42 1 0.000001347 0.000001460 0.000000602 43 1 0.000001630 0.000001972 0.000000718 44 1 0.000001012 0.000000629 0.000000482 45 1 0.000000621 -0.000000161 0.000000305 46 1 -0.000000886 0.000000755 -0.000000559 47 1 -0.000000855 0.000001580 -0.000000611 48 1 -0.000000332 0.000001385 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002995 RMS 0.000001042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000061 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= 2.18D-11 DEPred=-4.51D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00210 0.00281 0.00346 0.00682 Eigenvalues --- 0.00854 0.01122 0.01351 0.01692 0.01759 Eigenvalues --- 0.01835 0.01873 0.01945 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02220 0.02227 0.02232 Eigenvalues --- 0.02244 0.02256 0.02263 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02317 0.02329 0.02411 Eigenvalues --- 0.02506 0.02610 0.02732 0.03739 0.04588 Eigenvalues --- 0.04797 0.05013 0.05387 0.05451 0.05612 Eigenvalues --- 0.05703 0.05975 0.06475 0.06742 0.07191 Eigenvalues --- 0.07534 0.08192 0.08272 0.09533 0.12789 Eigenvalues --- 0.15529 0.15693 0.15787 0.15928 0.15989 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16025 0.16029 0.16364 0.16580 0.17189 Eigenvalues --- 0.19112 0.19620 0.20772 0.22043 0.22255 Eigenvalues --- 0.22752 0.22950 0.23127 0.23736 0.24197 Eigenvalues --- 0.24339 0.24600 0.24865 0.24995 0.24997 Eigenvalues --- 0.25529 0.25721 0.25951 0.26005 0.27602 Eigenvalues --- 0.29472 0.29791 0.30524 0.31127 0.32115 Eigenvalues --- 0.33533 0.34595 0.34669 0.34991 0.35038 Eigenvalues --- 0.35112 0.35191 0.35413 0.35839 0.35950 Eigenvalues --- 0.35990 0.36002 0.36018 0.36031 0.36181 Eigenvalues --- 0.36433 0.36486 0.36567 0.37037 0.38486 Eigenvalues --- 0.39216 0.40504 0.41545 0.42387 0.42910 Eigenvalues --- 0.43486 0.44280 0.46111 0.46333 0.47068 Eigenvalues --- 0.47258 0.47582 0.47949 0.48180 0.48380 Eigenvalues --- 0.48846 0.50165 0.51218 0.52820 0.52854 Eigenvalues --- 0.53197 0.53913 0.55148 0.56123 0.61128 Eigenvalues --- 0.64775 0.68861 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.76500100D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52780 0.47220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 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 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.858329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090853 6.694016 2 9 0 -1.723574 11.016846 3.033697 3 9 0 2.311084 9.211217 -0.086308 4 8 0 1.182468 8.320959 4.470135 5 7 0 1.081532 11.278826 4.989412 6 7 0 2.355149 11.067808 5.378261 7 7 0 2.183465 13.004703 4.225257 8 7 0 -0.474356 7.323295 6.509529 9 7 0 3.564423 4.011008 12.041774 10 6 0 2.971847 12.129526 4.897529 11 6 0 1.001233 12.430685 4.301004 12 6 0 0.044774 10.309826 5.235365 13 6 0 0.064243 9.133177 4.230341 14 6 0 -1.252293 8.309448 4.388238 15 6 0 -1.246132 7.079333 3.480134 16 6 0 -1.420544 7.885677 5.816488 17 6 0 -2.169506 7.369012 8.064579 18 6 0 -0.874057 7.026980 7.792593 19 6 0 2.813721 4.524063 11.323205 20 6 0 0.071480 6.388579 8.713489 21 6 0 -0.191065 6.311953 10.084732 22 6 0 0.701821 5.700176 10.942718 23 6 0 1.886971 5.155120 10.439301 24 6 0 2.162991 5.231898 9.071952 25 6 0 1.260680 5.843344 8.221576 26 6 0 0.183183 9.635529 2.803987 27 6 0 1.216692 9.193191 1.985002 28 6 0 1.305864 9.653681 0.684412 29 6 0 0.399076 10.549137 0.148831 30 6 0 -0.633367 11.001693 0.958251 31 6 0 -0.719158 10.539117 2.255738 32 1 0 4.028203 12.281052 5.043860 33 1 0 0.073652 12.798901 3.895164 34 1 0 1.028591 7.882524 5.322470 35 1 0 -2.084133 8.959726 4.117381 36 1 0 -2.727615 7.220872 8.972587 37 1 0 -1.093663 6.747428 10.489824 38 1 0 0.493887 5.647041 12.001423 39 1 0 3.079481 4.810974 8.684750 40 1 0 1.467162 5.898141 7.163152 41 1 0 1.944557 8.498203 2.371688 42 1 0 0.505967 10.884628 -0.871755 43 1 0 -1.366776 11.708190 0.598862 44 1 0 -0.910054 10.827577 5.197698 45 1 0 0.190127 9.913129 6.237513 46 1 0 -0.388017 6.452614 3.714427 47 1 0 -2.155310 6.497323 3.620386 48 1 0 -1.183265 7.378030 2.435291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831690 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378456 3.429588 5.616916 3.004799 0.000000 6 N 6.182107 4.704845 5.771515 3.121707 1.348271 7 N 7.489353 4.542724 5.744250 4.795771 2.185598 8 N 2.551627 5.223435 7.404592 2.810609 4.514174 9 N 9.329669 12.577366 13.255316 9.032115 10.426971 10 C 7.350251 5.172901 5.813068 4.229625 2.074951 11 C 6.307653 3.321082 5.597249 4.117196 1.344296 12 C 3.965841 2.911061 5.887555 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753682 3.991399 5.469755 2.901695 5.033059 16 C 1.733004 4.199997 7.108101 2.962737 4.296266 17 C 1.712975 6.230194 9.481897 5.006192 5.942436 18 C 2.538971 6.267998 8.774571 4.116115 5.455304 19 C 8.173561 11.465567 12.345001 8.002623 9.420416 20 C 3.976234 7.543415 9.508919 4.793166 6.229243 21 C 4.690852 8.614041 10.868143 6.119346 7.228528 22 C 6.061820 9.833724 11.685741 6.999561 8.167458 23 C 6.750438 10.111322 11.288057 6.793364 8.237099 24 C 6.282528 9.221255 9.986523 5.628538 7.375773 25 C 4.970174 7.911068 9.025900 4.496443 6.326409 26 C 5.198970 2.365698 3.614112 2.345787 2.878114 27 C 6.351667 3.615334 2.342722 2.633979 3.659866 28 C 7.500251 4.068766 1.341734 4.015355 4.607000 29 C 7.731221 3.612043 2.345440 4.924647 4.942613 30 C 6.820060 2.344409 3.600930 4.776706 4.389526 31 C 5.518321 1.357313 4.053500 3.666055 3.355984 32 H 8.263887 6.222693 6.220209 4.910164 3.112923 33 H 6.232707 2.673550 5.807728 4.648875 2.126929 34 H 4.167089 4.757822 5.715338 0.970761 3.413004 35 H 2.839178 2.352895 6.087051 3.347110 4.019962 36 H 2.445147 7.119545 10.555261 6.063910 6.844141 37 H 4.413466 8.615019 11.380559 6.625211 7.451146 38 H 6.757563 10.685132 12.732588 8.021488 9.012803 39 H 7.105234 9.670397 9.842969 5.803587 7.712356 40 H 4.909902 7.309879 8.015194 3.633653 5.815980 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498987 2.583733 5.963711 5.902537 43 H 7.251845 2.556107 4.497887 5.740971 5.045345 44 H 3.700228 2.319598 6.396019 3.345315 2.052662 45 H 3.617029 3.891643 6.706851 2.577474 2.053652 46 H 4.227984 4.804094 5.416698 2.555040 5.203603 47 H 3.541510 4.577848 6.407298 3.897240 5.934151 48 H 4.647017 3.727064 4.682896 3.259816 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675351 0.000000 9 N 9.780755 11.995479 7.608463 0.000000 10 C 1.318584 1.356256 6.129822 10.830592 0.000000 11 C 2.202500 1.316399 5.756768 11.720940 2.080831 12 C 2.435731 3.585620 3.288216 9.919186 3.463119 13 C 3.210728 4.413597 2.959807 9.975288 4.228168 14 C 4.647831 5.820344 2.465271 10.012690 5.718018 15 C 5.699127 6.886752 3.135664 10.288719 6.730884 16 C 4.957203 6.459514 1.300712 8.866631 6.176394 17 C 6.431944 8.090102 2.300827 7.744172 7.689357 18 C 5.708333 7.603124 1.376160 6.844832 7.014866 19 C 8.852866 11.076973 6.466732 1.158931 9.957780 20 C 6.183370 8.269087 2.455417 5.378752 7.478780 21 C 7.159066 9.206777 3.726278 4.819548 8.411614 22 C 7.906209 10.033726 4.865292 3.500815 9.112292 23 C 7.796999 10.015897 5.071484 2.586650 8.973881 24 C 6.909278 9.160097 4.230314 3.503487 8.102921 25 C 6.047919 8.252706 2.851615 4.822717 7.313923 26 C 3.660020 4.168029 4.416993 11.331581 4.287141 27 C 4.040356 4.525595 5.179527 11.554459 4.492821 28 C 5.013280 4.953495 6.521646 12.881402 5.162912 29 C 5.607333 5.082430 7.185222 13.935876 5.627336 30 C 5.335925 4.756040 6.661275 13.759927 5.457791 31 C 4.413732 4.287579 5.338181 12.519256 4.809571 32 H 2.093536 2.144024 6.855697 10.843409 1.077154 33 H 3.225135 2.145373 6.092412 12.481178 3.138843 34 H 3.450928 5.364170 1.995168 8.158930 4.689759 35 H 5.073564 5.880975 3.315368 10.917509 6.018238 36 H 7.317963 8.950337 3.339809 7.701485 8.554814 37 H 7.529148 9.441285 4.069142 5.620881 8.761799 38 H 8.758726 10.837833 5.823076 3.479428 9.931174 39 H 7.113754 9.371612 4.865501 3.484929 8.241106 40 H 5.540740 7.723181 2.495551 5.635666 6.799064 41 H 3.976297 4.878661 4.934904 10.782832 4.541112 42 H 6.520409 5.769596 8.253937 14.945235 6.396481 43 H 6.091427 5.237929 7.413482 14.645941 6.122068 44 H 3.279004 3.905813 3.767059 10.645560 4.105402 45 H 2.599792 4.192899 2.687521 8.939258 3.800781 46 H 5.620793 7.057147 2.928845 9.535614 6.701921 47 H 6.657604 7.844541 3.443106 10.479355 7.722728 48 H 5.898806 6.796932 4.135814 11.232181 6.775270 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891602 2.505336 1.499263 2.477733 17 C 7.059647 4.642831 4.775279 3.903996 4.685474 18 C 6.701338 4.261543 4.243361 3.657516 4.328797 19 C 10.728984 8.843298 8.894509 8.885684 9.193779 20 C 7.539331 5.241588 5.256566 4.914256 5.440703 21 C 8.503644 6.289275 6.503721 6.129131 6.732218 22 C 9.460537 7.365763 7.566241 7.320387 7.834970 23 C 9.560181 7.552856 7.595950 7.511334 7.870765 24 C 8.714022 6.707578 6.562463 6.562977 6.804673 25 C 7.670154 5.508662 5.308901 5.204920 5.503913 26 C 3.274624 2.526941 1.516902 2.515737 3.005704 27 C 3.986434 3.631132 2.524537 3.557025 3.573418 28 C 4.569934 4.767813 3.792909 4.697813 4.577773 29 C 4.598192 5.104471 4.333103 5.071074 5.083683 30 C 3.985967 4.385460 3.832047 4.404095 4.703220 31 C 3.274277 3.084533 2.547438 3.131008 3.707689 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681028 4.707063 5.884517 34 H 4.661535 2.620549 1.920116 2.501496 3.035405 35 H 4.647662 2.757699 2.158324 1.090038 2.155043 36 H 7.929069 5.585213 5.825828 4.937391 5.690507 37 H 8.659647 6.449501 6.798064 6.300351 7.019200 38 H 10.274808 8.229387 8.528039 8.252160 8.814278 39 H 9.033069 7.165548 6.900352 7.033037 7.137535 40 H 7.147245 5.020210 4.586395 4.572744 4.724595 41 H 4.480685 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151423 5.412401 6.114781 6.040617 43 H 4.453687 5.044309 4.676126 5.091554 5.453678 44 H 2.650855 1.086822 2.180831 2.667082 4.136703 45 H 3.278117 1.087565 2.157061 2.841160 4.206707 46 H 6.165341 4.168771 2.766970 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812249 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521079 4.934834 3.752698 2.447982 2.416780 25 C 4.140596 3.757457 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727869 10.277349 6.743692 27 C 4.831655 7.194110 6.541545 10.561879 7.379017 28 C 6.074318 8.471409 7.885293 11.906743 8.755037 29 C 6.521302 8.908977 8.511966 12.922796 9.527378 30 C 5.825089 8.127483 7.909772 12.699385 9.051041 31 C 4.495735 6.774637 6.558648 11.440326 7.717164 32 H 7.043090 8.465487 7.693696 10.053657 7.990186 33 H 5.483054 7.204129 7.028740 11.452367 8.019257 34 H 2.498464 4.243899 3.233192 7.104560 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724999 2.720557 4.572256 2.154460 38 H 6.850544 5.055451 4.635704 2.665087 3.396883 39 H 6.158811 5.871970 4.619209 2.667282 3.396724 40 H 3.755349 4.025094 2.674281 4.583378 2.142896 41 H 4.854456 7.114042 6.284528 9.832543 6.940992 42 H 7.578770 9.968740 9.584197 13.946310 10.596232 43 H 6.468240 8.672357 8.596876 13.568337 9.808875 44 H 3.049308 4.665501 4.602099 9.545818 5.747078 45 H 2.623373 3.921552 3.446827 7.860632 4.308942 46 H 2.745623 4.789292 4.146995 8.477260 5.020544 47 H 2.700050 4.528895 4.396527 9.376483 5.559687 48 H 3.427316 5.715035 5.377688 10.154607 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055105 9.015264 7.911953 6.700145 27 C 8.711426 9.628443 9.393107 8.173873 7.079426 28 C 10.088308 11.010354 10.757908 9.520382 8.445683 29 C 10.817769 11.836894 11.713369 10.535963 9.383820 30 C 10.270440 11.383250 11.420369 10.341291 9.107792 31 C 8.912965 10.044807 10.136569 9.106818 7.846099 32 H 8.879344 9.442948 9.191004 8.330373 7.694228 33 H 8.970024 10.022699 10.224541 9.403405 8.276875 34 H 5.160756 6.037931 5.861528 4.729831 3.552033 35 H 6.797330 8.060486 8.379222 7.515487 6.143617 36 H 2.914976 4.237330 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296483 9.101423 8.733035 7.457212 6.460431 42 H 11.892847 12.903436 12.754388 11.557526 10.424625 43 H 10.976494 12.139633 12.262294 11.233650 9.970242 44 H 6.692601 7.867251 8.214288 7.467602 6.220813 45 H 5.283452 6.336383 6.570612 5.817230 4.652498 46 H 6.374902 7.348612 7.216855 6.058124 4.837748 47 H 6.758727 7.900328 8.039847 7.068847 5.767810 48 H 7.786843 8.873841 8.856176 7.736187 6.466006 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176871 5.176494 5.772261 6.334935 6.329233 33 H 3.348072 4.237499 4.660438 4.382049 3.515009 34 H 3.182844 3.590532 4.972470 5.854370 5.615845 35 H 2.706001 3.936622 4.874313 4.943880 4.031681 36 H 7.235671 8.262804 9.533171 9.935402 9.105496 37 H 8.309245 9.146119 10.504767 11.118336 10.448039 38 H 10.029826 10.650179 12.032755 12.826670 12.324554 39 H 8.139303 8.219515 9.518557 10.628875 10.573979 40 H 5.883790 6.142745 7.490271 8.483706 8.304170 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888944 4.185173 5.163145 5.223257 4.252032 45 H 3.444737 4.433508 5.670019 6.125375 5.452864 46 H 3.359482 3.616181 4.721975 5.487667 5.324549 47 H 3.997924 4.616555 5.528314 5.915554 5.449093 48 H 2.664474 3.042592 3.799990 4.217538 3.951577 31 32 33 34 35 31 C 0.000000 32 H 5.774547 0.000000 33 H 2.902221 4.150439 0.000000 34 H 4.417800 5.331261 5.207675 0.000000 35 H 2.797025 7.017850 4.409612 3.507371 0.000000 36 H 7.756333 9.310284 8.046224 5.279225 5.197182 37 H 9.072890 9.301238 9.026212 5.700347 6.817868 38 H 10.971885 10.242518 10.818370 7.063406 8.931863 39 H 9.411348 8.364103 9.786834 4.994547 8.045863 40 H 7.099391 7.196657 7.761578 2.741939 5.591218 41 H 3.357700 5.078585 4.931254 3.150424 4.414838 42 H 3.376614 7.025001 5.155080 6.903201 5.941830 43 H 2.128704 7.013700 3.759002 6.533451 4.522016 44 H 2.962225 5.150013 2.559373 3.528066 2.456504 45 H 4.131972 4.665050 3.718582 2.379849 3.252107 46 H 4.351659 7.432434 6.365624 2.576280 3.053653 47 H 4.501211 8.585664 6.689818 3.866922 2.513066 48 H 3.200017 7.616013 5.752992 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279464 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756030 4.283207 4.941577 2.469163 0.000000 41 H 8.187346 8.843084 10.147185 7.398545 5.472326 42 H 10.990460 12.196750 13.897884 11.612021 9.505192 43 H 9.597248 11.068644 13.046762 11.520520 9.212913 44 H 5.528258 6.684903 8.666007 8.017196 5.814938 45 H 4.821005 5.454533 7.177355 6.353685 4.313670 46 H 5.806220 6.818421 8.372634 6.278745 3.955102 47 H 5.431124 6.955489 8.830798 7.476268 5.102206 48 H 6.719073 8.079677 9.865092 7.988524 5.618496 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232706 4.704611 0.000000 45 H 4.474891 7.182288 6.118871 1.768568 0.000000 46 H 3.380574 6.440110 6.187552 4.648970 4.321502 47 H 4.729871 6.819837 6.074910 4.773853 4.900832 48 H 3.322967 5.107474 4.707062 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8243665253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7845394547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000016 0.000014 -0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2735 2687. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 0.000001116 -0.000000168 2 9 0.000001210 0.000001544 0.000000538 3 9 0.000000488 0.000000470 0.000000293 4 8 0.000000013 -0.000000199 -0.000000040 5 7 0.000001179 -0.000000302 0.000000748 6 7 0.000001354 -0.000000938 0.000000777 7 7 0.000002179 -0.000000730 0.000001230 8 7 -0.000000426 0.000000089 -0.000000340 9 7 -0.000002240 -0.000003119 -0.000000895 10 6 0.000001530 -0.000000881 0.000000858 11 6 0.000001884 0.000000174 0.000000956 12 6 0.000000850 0.000000171 0.000000362 13 6 0.000000258 0.000000319 0.000000207 14 6 0.000000026 0.000001044 -0.000000169 15 6 -0.000000622 0.000001196 -0.000000391 16 6 -0.000000452 0.000000768 -0.000000287 17 6 -0.000000693 0.000000540 -0.000000437 18 6 -0.000000890 -0.000000039 -0.000000274 19 6 -0.000002379 -0.000002354 -0.000001171 20 6 -0.000001090 -0.000000684 -0.000000483 21 6 -0.000001228 -0.000000903 -0.000000544 22 6 -0.000001422 -0.000001563 -0.000000731 23 6 -0.000001576 -0.000002026 -0.000000621 24 6 -0.000001651 -0.000001710 -0.000000586 25 6 -0.000001279 -0.000001100 -0.000000618 26 6 0.000000654 0.000000702 0.000000283 27 6 0.000000514 0.000000410 0.000000155 28 6 0.000000728 0.000000749 0.000000226 29 6 0.000001165 0.000001240 0.000000531 30 6 0.000001332 0.000001546 0.000000538 31 6 0.000000965 0.000001348 0.000000376 32 1 0.000001680 -0.000001623 0.000001073 33 1 0.000001963 0.000000528 0.000001044 34 1 -0.000000305 -0.000000256 -0.000000127 35 1 0.000000243 0.000001430 0.000000012 36 1 -0.000000691 0.000000528 -0.000000493 37 1 -0.000001005 -0.000000603 -0.000000505 38 1 -0.000001607 -0.000001676 -0.000000713 39 1 -0.000001830 -0.000002001 -0.000000805 40 1 -0.000001254 -0.000000916 -0.000000609 41 1 0.000000107 0.000000014 0.000000083 42 1 0.000001336 0.000001464 0.000000598 43 1 0.000001654 0.000001962 0.000000716 44 1 0.000001010 0.000000646 0.000000504 45 1 0.000000598 -0.000000143 0.000000392 46 1 -0.000000845 0.000000740 -0.000000530 47 1 -0.000000838 0.000001599 -0.000000597 48 1 -0.000000382 0.000001429 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000051 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= -2.41D-11 DEPred=-2.86D-11 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00116 0.00183 0.00286 0.00345 0.00697 Eigenvalues --- 0.00866 0.01132 0.01363 0.01691 0.01768 Eigenvalues --- 0.01836 0.01883 0.01945 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02220 0.02228 0.02230 Eigenvalues --- 0.02248 0.02256 0.02265 0.02267 0.02282 Eigenvalues --- 0.02299 0.02314 0.02319 0.02330 0.02409 Eigenvalues --- 0.02508 0.02609 0.02748 0.03748 0.04586 Eigenvalues --- 0.04887 0.05008 0.05386 0.05472 0.05621 Eigenvalues --- 0.05703 0.05979 0.06488 0.06748 0.07221 Eigenvalues --- 0.07535 0.08195 0.08291 0.09551 0.12798 Eigenvalues --- 0.15533 0.15709 0.15817 0.15924 0.15994 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16026 0.16037 0.16410 0.16616 0.17205 Eigenvalues --- 0.19161 0.19600 0.21003 0.22043 0.22263 Eigenvalues --- 0.22719 0.22972 0.23135 0.23779 0.24198 Eigenvalues --- 0.24414 0.24601 0.24885 0.24995 0.24999 Eigenvalues --- 0.25540 0.25762 0.25932 0.26011 0.27685 Eigenvalues --- 0.29522 0.29807 0.30512 0.31134 0.32144 Eigenvalues --- 0.33519 0.34629 0.34681 0.34995 0.35042 Eigenvalues --- 0.35111 0.35198 0.35413 0.35840 0.35950 Eigenvalues --- 0.35991 0.36004 0.36018 0.36038 0.36185 Eigenvalues --- 0.36442 0.36488 0.36573 0.37039 0.38568 Eigenvalues --- 0.39215 0.40549 0.41466 0.42372 0.42912 Eigenvalues --- 0.43502 0.44351 0.46119 0.46432 0.47236 Eigenvalues --- 0.47363 0.47600 0.47945 0.48236 0.48451 Eigenvalues --- 0.48856 0.50209 0.51377 0.52826 0.52949 Eigenvalues --- 0.53355 0.54019 0.55256 0.56122 0.61227 Eigenvalues --- 0.64741 0.69076 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.31186093D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51252 0.48748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 -0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.747173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900806 8.090835 6.694010 2 9 0 -1.723566 11.016856 3.033707 3 9 0 2.311072 9.211213 -0.086315 4 8 0 1.182464 8.320946 4.470128 5 7 0 1.081544 11.278816 4.989411 6 7 0 2.355165 11.067788 5.378243 7 7 0 2.183476 13.004694 4.225257 8 7 0 -0.474358 7.323297 6.509530 9 7 0 3.564431 4.011039 12.041785 10 6 0 2.971862 12.129507 4.897513 11 6 0 1.001242 12.430682 4.301014 12 6 0 0.044784 10.309819 5.235367 13 6 0 0.064243 9.133172 4.230340 14 6 0 -1.252297 8.309450 4.388238 15 6 0 -1.246145 7.079338 3.480130 16 6 0 -1.420547 7.885675 5.816487 17 6 0 -2.169515 7.368994 8.064572 18 6 0 -0.874062 7.026974 7.792591 19 6 0 2.813727 4.524086 11.323213 20 6 0 0.071477 6.388579 8.713490 21 6 0 -0.191082 6.311930 10.084729 22 6 0 0.701806 5.700160 10.942717 23 6 0 1.886974 5.155135 10.439307 24 6 0 2.163008 5.231936 9.071962 25 6 0 1.260694 5.843375 8.221584 26 6 0 0.183182 9.635528 2.803987 27 6 0 1.216686 9.193187 1.984998 28 6 0 1.305857 9.653680 0.684409 29 6 0 0.399074 10.549143 0.148833 30 6 0 -0.633365 11.001703 0.958258 31 6 0 -0.719155 10.539124 2.255744 32 1 0 4.028220 12.281027 5.043833 33 1 0 0.073658 12.798905 3.895187 34 1 0 1.028588 7.882515 5.322465 35 1 0 -2.084134 8.959734 4.117385 36 1 0 -2.727627 7.220848 8.972578 37 1 0 -1.093694 6.747379 10.489816 38 1 0 0.493861 5.647006 12.001418 39 1 0 3.079511 4.811037 8.684765 40 1 0 1.467187 5.898190 7.163162 41 1 0 1.944548 8.498193 2.371679 42 1 0 0.505964 10.884638 -0.871751 43 1 0 -1.366771 11.708206 0.598873 44 1 0 -0.910043 10.827573 5.197706 45 1 0 0.190141 9.913119 6.237514 46 1 0 -0.388032 6.452613 3.714418 47 1 0 -2.155325 6.497332 3.620383 48 1 0 -1.183280 7.378038 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831698 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655287 4.216189 4.777814 0.000000 5 N 5.378475 3.429583 5.616914 3.004801 0.000000 6 N 6.182129 4.704837 5.771501 3.121704 1.348271 7 N 7.489371 4.542716 5.744252 4.795777 2.185598 8 N 2.551627 5.223432 7.404594 2.810609 4.514169 9 N 9.329669 12.577355 13.255321 9.032112 10.426951 10 C 7.350272 5.172892 5.813057 4.229626 2.074951 11 C 6.307668 3.321077 5.597257 4.117203 1.344297 12 C 3.965858 2.911060 5.887554 2.415682 1.440250 13 C 3.993451 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063804 5.790717 2.436165 3.824311 15 C 3.753672 3.991400 5.469755 2.901695 5.033059 16 C 1.733004 4.199998 7.108102 2.962738 4.296268 17 C 1.712975 6.230198 9.481899 5.006197 5.942450 18 C 2.538971 6.267997 8.774574 4.116117 5.455307 19 C 8.173561 11.465557 12.345005 8.002620 9.420397 20 C 3.976235 7.543411 9.508923 4.793167 6.229239 21 C 4.690851 8.614043 10.868153 6.119356 7.228541 22 C 6.061819 9.833723 11.685751 6.999568 8.167463 23 C 6.750438 10.111314 11.288062 6.793363 8.237084 24 C 6.282529 9.221241 9.986522 5.628528 7.375741 25 C 4.970175 7.911054 9.025897 4.496432 6.326378 26 C 5.198975 2.365698 3.614112 2.345787 2.878111 27 C 6.351670 3.615334 2.342722 2.633979 3.659865 28 C 7.500253 4.068766 1.341734 4.015355 4.606997 29 C 7.731224 3.612043 2.345440 4.924647 4.942608 30 C 6.820065 2.344409 3.600930 4.776706 4.389521 31 C 5.518326 1.357313 4.053500 3.666056 3.355979 32 H 8.263909 6.222683 6.220191 4.910163 3.112923 33 H 6.232718 2.673549 5.807746 4.648884 2.126930 34 H 4.167094 4.757821 5.715339 0.970761 3.413003 35 H 2.839178 2.352896 6.087050 3.347110 4.019961 36 H 2.445146 7.119550 10.555263 6.063916 6.844158 37 H 4.413465 8.615029 11.380574 6.625228 7.451177 38 H 6.757562 10.685135 12.732601 8.021500 9.012819 39 H 7.105236 9.670377 9.842962 5.803569 7.712307 40 H 4.909905 7.309859 8.015185 3.633627 5.815931 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755122 4.498988 2.583733 5.963711 5.902532 43 H 7.251850 2.556107 4.497887 5.740971 5.045338 44 H 3.700243 2.319599 6.396021 3.345315 2.052662 45 H 3.617051 3.891643 6.706850 2.577473 2.053653 46 H 4.227975 4.804095 5.416697 2.555039 5.203604 47 H 3.541493 4.577849 6.407298 3.897239 5.934151 48 H 4.647008 3.727064 4.682896 3.259816 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675346 0.000000 9 N 9.780737 11.995456 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830572 0.000000 11 C 2.202501 1.316399 5.756762 11.720916 2.080831 12 C 2.435732 3.585620 3.288208 9.919167 3.463119 13 C 3.210724 4.413599 2.959805 9.975281 4.228167 14 C 4.647829 5.820344 2.465272 10.012692 5.718016 15 C 5.699123 6.886753 3.135672 10.288734 6.730882 16 C 4.957207 6.459516 1.300712 8.866631 6.176398 17 C 6.431964 8.090116 2.300827 7.744173 7.689376 18 C 5.708341 7.603127 1.376160 6.844832 7.014874 19 C 8.852852 11.076953 6.466732 1.158931 9.957764 20 C 6.183372 8.269083 2.455417 5.378752 7.478781 21 C 7.159090 9.206792 3.726279 4.819548 8.411637 22 C 7.906225 10.033734 4.865294 3.500814 9.112308 23 C 7.796989 10.015882 5.071485 2.586650 8.973869 24 C 6.909244 9.160061 4.230313 3.503487 8.102886 25 C 6.047888 8.252675 2.851614 4.822717 7.313891 26 C 3.660010 4.168028 4.416992 11.331577 4.287134 27 C 4.040344 4.525597 5.179527 11.554459 4.492812 28 C 5.013265 4.953495 6.521647 12.881403 5.162900 29 C 5.607318 5.082426 7.185223 13.935874 5.627321 30 C 5.335911 4.756033 6.661274 13.759921 5.457777 31 C 4.413721 4.287573 5.338179 12.519249 4.809560 32 H 2.093536 2.144024 6.855695 10.843392 1.077154 33 H 3.225135 2.145373 6.092404 12.481152 3.138843 34 H 3.450925 5.364173 1.995168 8.158927 4.689759 35 H 5.073562 5.880972 3.315367 10.917508 6.018235 36 H 7.317988 8.950355 3.339809 7.701487 8.554838 37 H 7.529192 9.441320 4.069145 5.620880 8.761844 38 H 8.758754 10.837852 5.823078 3.479428 9.931203 39 H 7.113698 9.371558 4.865499 3.484929 8.241048 40 H 5.540684 7.723131 2.495549 5.635666 6.799009 41 H 3.976287 4.878667 4.934905 10.782834 4.541107 42 H 6.520393 5.769591 8.253938 14.945234 6.396464 43 H 6.091413 5.237919 7.413480 14.645933 6.122053 44 H 3.279005 3.905812 3.767048 10.645538 4.105402 45 H 2.599795 4.192899 2.687513 8.939236 3.800783 46 H 5.620790 7.057150 2.928855 9.535633 6.701920 47 H 6.657602 7.844541 3.443115 10.479374 7.722726 48 H 5.898799 6.796932 4.135821 11.232196 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059657 4.642842 4.775284 3.903996 4.685470 18 C 6.701338 4.261543 4.243362 3.657517 4.328800 19 C 10.728963 8.843281 8.894503 8.885686 9.193793 20 C 7.539324 5.241581 5.256565 4.914257 5.440710 21 C 8.503654 6.289282 6.503727 6.129133 6.732221 22 C 9.460539 7.365764 7.566245 7.320390 7.834976 23 C 9.560164 7.552842 7.595946 7.511335 7.870777 24 C 8.713988 6.707550 6.562451 6.562978 6.804690 25 C 7.670124 5.508634 5.308888 5.204920 5.503929 26 C 3.274629 2.526941 1.516902 2.515737 3.005704 27 C 3.986442 3.631132 2.524537 3.557025 3.573418 28 C 4.569940 4.767813 3.792909 4.697813 4.577773 29 C 4.598195 5.104471 4.333103 5.071075 5.083683 30 C 3.985967 4.385459 3.832047 4.404096 4.703221 31 C 3.274276 3.084532 2.547438 3.131009 3.707689 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681035 4.707065 5.884522 34 H 4.661538 2.620546 1.920115 2.501498 3.035408 35 H 4.647660 2.757700 2.158324 1.090038 2.155043 36 H 7.929082 5.585226 5.825833 4.937390 5.690500 37 H 8.659674 6.449523 6.798078 6.300355 7.019198 38 H 10.274820 8.229395 8.528047 8.252163 8.814281 39 H 9.033021 7.165509 6.900333 7.033036 7.137557 40 H 7.147198 5.020169 4.586372 4.572743 4.724618 41 H 4.480695 3.884817 2.719074 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040618 43 H 4.453684 5.044309 4.676126 5.091555 5.453679 44 H 2.650853 1.086822 2.180831 2.667081 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206709 46 H 6.165345 4.168771 2.766970 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712340 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934836 3.752698 2.447982 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277345 6.743692 27 C 4.831656 7.194113 6.541547 10.561880 7.379019 28 C 6.074319 8.471411 7.885295 11.906744 8.755039 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127486 7.909773 12.699380 9.051040 31 C 4.495735 6.774641 6.558648 11.440320 7.717163 32 H 7.043095 8.465510 7.693706 10.053643 7.990190 33 H 5.483054 7.204133 7.028735 11.452344 8.019247 34 H 2.498466 4.243904 3.233195 7.104558 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480137 1.076062 2.205824 6.595802 2.931686 37 H 4.821053 2.724996 2.720558 4.572255 2.154460 38 H 6.850545 5.055449 4.635704 2.665087 3.396883 39 H 6.158810 5.871972 4.619209 2.667282 3.396724 40 H 3.755348 4.025097 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832546 6.940996 42 H 7.578770 9.968742 9.584199 13.946309 10.596233 43 H 6.468240 8.672360 8.596876 13.568331 9.808873 44 H 3.049307 4.665508 4.602095 9.545797 5.747067 45 H 2.623377 3.921567 3.446828 7.860611 4.308934 46 H 2.745623 4.789288 4.147000 8.477278 5.020554 47 H 2.700049 4.528887 4.396530 9.376500 5.559695 48 H 3.427316 5.715031 5.377690 10.154620 6.478368 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012215 9.055110 9.015261 7.911943 6.700136 27 C 8.711435 9.628451 9.393108 8.173867 7.079420 28 C 10.088317 11.010362 10.757910 9.520377 8.445677 29 C 10.817776 11.836900 11.713369 10.535957 9.383813 30 C 10.270446 11.383253 11.420365 10.341281 9.107783 31 C 8.912970 10.044809 10.136564 9.106807 7.846089 32 H 8.879373 9.442969 9.190996 8.330338 7.694197 33 H 8.970026 10.022696 10.224521 9.403372 8.276845 34 H 5.160765 6.037938 5.861527 4.729821 3.552022 35 H 6.797330 8.060486 8.379222 7.515486 6.143616 36 H 2.914973 4.237328 5.264314 5.280526 4.285805 37 H 1.080935 2.127348 3.379671 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296493 9.101433 8.733039 7.457208 6.460426 42 H 11.892854 12.903442 12.754388 11.557520 10.424620 43 H 10.976498 12.139635 12.262289 11.233639 9.970233 44 H 6.692603 7.867247 8.214270 7.467574 6.220785 45 H 5.283461 6.336383 6.570594 5.817196 4.652465 46 H 6.374907 7.348621 7.216871 6.058146 4.837769 47 H 6.758727 7.900332 8.039862 7.068871 5.767833 48 H 7.786847 8.873847 8.856188 7.736203 6.466020 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176481 5.772243 6.334915 6.329215 33 H 3.348084 4.237516 4.660456 4.382064 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235675 8.262808 9.533173 9.935405 9.105499 37 H 8.309259 9.146134 10.504781 11.118349 10.448051 38 H 10.029834 10.650190 12.032766 12.826679 12.324561 39 H 8.139287 8.219503 9.518547 10.628863 10.573963 40 H 5.883772 6.142731 7.490259 8.483693 8.304155 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252033 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359482 3.616180 4.721974 5.487667 5.324549 47 H 3.997924 4.616555 5.528314 5.915555 5.449094 48 H 2.664474 3.042592 3.799991 4.217538 3.951578 31 32 33 34 35 31 C 0.000000 32 H 5.774533 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331261 5.207678 0.000000 35 H 2.797025 7.017847 4.409612 3.507372 0.000000 36 H 7.756337 9.310312 8.046230 5.279231 5.197182 37 H 9.072902 9.301290 9.026229 5.700363 6.817870 38 H 10.971891 10.242555 10.818374 7.063417 8.931864 39 H 9.411331 8.364041 9.786789 4.994529 8.045861 40 H 7.099374 7.196600 7.761537 2.741912 5.591215 41 H 3.357700 5.078576 4.931271 3.150425 4.414838 42 H 3.376614 7.024979 5.155095 6.903201 5.941830 43 H 2.128704 7.013681 3.759008 6.533451 4.522017 44 H 2.962226 5.150014 2.559369 3.528062 2.456503 45 H 4.131972 4.665053 3.718579 2.379845 3.252109 46 H 4.351659 7.432431 6.365631 2.576285 3.053653 47 H 4.501212 8.585661 6.689821 3.866926 2.513066 48 H 3.200017 7.616006 5.752999 3.671872 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279456 0.000000 38 H 4.693488 2.452772 0.000000 39 H 6.293876 4.941991 4.287730 0.000000 40 H 4.756035 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843100 10.147198 7.398534 5.472312 42 H 10.990463 12.196763 13.897893 11.612010 9.505180 43 H 9.597252 11.068655 13.046767 11.520504 9.212898 44 H 5.528267 6.684919 8.666010 8.017159 5.814900 45 H 4.821023 5.454559 7.177364 6.353640 4.313621 46 H 5.806215 6.818421 8.372641 6.278772 3.955131 47 H 5.431113 6.955479 8.830798 7.476300 5.102240 48 H 6.719067 8.079676 9.865096 7.988544 5.618516 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704612 0.000000 45 H 4.474890 7.182287 6.118871 1.768568 0.000000 46 H 3.380573 6.440110 6.187552 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773852 4.900835 48 H 3.322966 5.107475 4.707063 4.427742 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244735855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846465141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000002 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2947 2493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 0.000001181 -0.000000282 2 9 0.000001282 0.000001494 0.000000501 3 9 0.000000583 0.000000437 0.000000215 4 8 -0.000000025 -0.000000224 -0.000000011 5 7 0.000001159 -0.000000064 0.000000651 6 7 0.000001130 -0.000000945 0.000000774 7 7 0.000002025 -0.000000505 0.000001073 8 7 -0.000000664 0.000000149 -0.000000372 9 7 -0.000002335 -0.000003081 -0.000000986 10 6 0.000001741 -0.000001047 0.000000997 11 6 0.000001705 -0.000000205 0.000001048 12 6 0.000000874 0.000000218 0.000000413 13 6 0.000000185 0.000000553 0.000000130 14 6 0.000000017 0.000001042 -0.000000114 15 6 -0.000000616 0.000001163 -0.000000430 16 6 -0.000000295 0.000000696 -0.000000180 17 6 -0.000000590 0.000000544 -0.000000381 18 6 -0.000000728 -0.000000053 -0.000000427 19 6 -0.000001985 -0.000002606 -0.000000794 20 6 -0.000001145 -0.000000642 -0.000000612 21 6 -0.000001173 -0.000000897 -0.000000488 22 6 -0.000001563 -0.000001460 -0.000000649 23 6 -0.000001787 -0.000001896 -0.000000780 24 6 -0.000001694 -0.000001690 -0.000000851 25 6 -0.000001249 -0.000001157 -0.000000610 26 6 0.000000660 0.000000700 0.000000189 27 6 0.000000352 0.000000462 0.000000334 28 6 0.000000686 0.000000758 0.000000280 29 6 0.000001141 0.000001266 0.000000496 30 6 0.000001267 0.000001526 0.000000681 31 6 0.000001103 0.000001217 0.000000437 32 1 0.000001780 -0.000001577 0.000001089 33 1 0.000002111 0.000000520 0.000001075 34 1 -0.000000268 -0.000000273 -0.000000151 35 1 0.000000272 0.000001391 0.000000027 36 1 -0.000000765 0.000000509 -0.000000391 37 1 -0.000001025 -0.000000551 -0.000000479 38 1 -0.000001574 -0.000001654 -0.000000695 39 1 -0.000001823 -0.000002060 -0.000000794 40 1 -0.000001274 -0.000000954 -0.000000586 41 1 0.000000121 0.000000027 0.000000068 42 1 0.000001345 0.000001470 0.000000565 43 1 0.000001647 0.000001963 0.000000696 44 1 0.000001144 0.000000607 0.000000519 45 1 0.000000577 -0.000000113 0.000000285 46 1 -0.000000876 0.000000755 -0.000000543 47 1 -0.000000829 0.000001599 -0.000000602 48 1 -0.000000378 0.000001404 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003081 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000042 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= -2.96D-11 DEPred=-1.75D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00219 0.00273 0.00340 0.00681 Eigenvalues --- 0.00853 0.01124 0.01352 0.01692 0.01744 Eigenvalues --- 0.01830 0.01868 0.01945 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02220 0.02227 0.02232 Eigenvalues --- 0.02240 0.02256 0.02263 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02317 0.02329 0.02411 Eigenvalues --- 0.02508 0.02611 0.02739 0.03740 0.04591 Eigenvalues --- 0.04758 0.05009 0.05381 0.05435 0.05610 Eigenvalues --- 0.05702 0.05976 0.06472 0.06739 0.07152 Eigenvalues --- 0.07539 0.08185 0.08266 0.09537 0.12788 Eigenvalues --- 0.15456 0.15603 0.15734 0.15920 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16025 0.16034 0.16353 0.16592 0.17189 Eigenvalues --- 0.19117 0.19560 0.20787 0.22043 0.22227 Eigenvalues --- 0.22764 0.22899 0.23080 0.23721 0.24191 Eigenvalues --- 0.24354 0.24598 0.24857 0.24993 0.24996 Eigenvalues --- 0.25538 0.25641 0.25934 0.26018 0.27701 Eigenvalues --- 0.29487 0.29780 0.30519 0.31167 0.32148 Eigenvalues --- 0.33541 0.34600 0.34657 0.34991 0.35039 Eigenvalues --- 0.35114 0.35208 0.35415 0.35837 0.35950 Eigenvalues --- 0.35990 0.36000 0.36018 0.36029 0.36180 Eigenvalues --- 0.36436 0.36490 0.36579 0.37042 0.38405 Eigenvalues --- 0.39185 0.40583 0.41591 0.42401 0.42905 Eigenvalues --- 0.43470 0.44245 0.46101 0.46259 0.47010 Eigenvalues --- 0.47259 0.47591 0.47962 0.48270 0.48381 Eigenvalues --- 0.48841 0.50197 0.51320 0.52810 0.53003 Eigenvalues --- 0.53211 0.54027 0.55195 0.56137 0.61292 Eigenvalues --- 0.64700 0.68747 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.23690691D-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= 1.57689107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13789 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 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2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20134 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89673 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00000 0.00000 -2.97703 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07665 -0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 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D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.126373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090859 6.694015 2 9 0 -1.723580 11.016836 3.033694 3 9 0 2.311098 9.211237 -0.086302 4 8 0 1.182473 8.320962 4.470136 5 7 0 1.081519 11.278831 4.989415 6 7 0 2.355139 11.067819 5.378262 7 7 0 2.183441 13.004715 4.225262 8 7 0 -0.474353 7.323287 6.509524 9 7 0 3.564411 4.010990 12.041774 10 6 0 2.971829 12.129542 4.897531 11 6 0 1.001213 12.430692 4.301010 12 6 0 0.044768 10.309824 5.235365 13 6 0 0.064245 9.133176 4.230340 14 6 0 -1.252288 8.309441 4.388233 15 6 0 -1.246117 7.079324 3.480131 16 6 0 -1.420540 7.885671 5.816484 17 6 0 -2.169498 7.369020 8.064579 18 6 0 -0.874052 7.026980 7.792591 19 6 0 2.813713 4.524048 11.323204 20 6 0 0.071483 6.388578 8.713488 21 6 0 -0.191039 6.312001 10.084738 22 6 0 0.701844 5.700220 10.942724 23 6 0 1.886966 5.155110 10.439300 24 6 0 2.162963 5.231840 9.071944 25 6 0 1.260656 5.843291 8.221568 26 6 0 0.183186 9.635531 2.803987 27 6 0 1.216700 9.193201 1.985005 28 6 0 1.305873 9.653693 0.684416 29 6 0 0.399082 10.549144 0.148833 30 6 0 -0.633367 11.001692 0.958252 31 6 0 -0.719158 10.539114 2.255737 32 1 0 4.028185 12.281074 5.043861 33 1 0 0.073629 12.798903 3.895172 34 1 0 1.028597 7.882526 5.322470 35 1 0 -2.084130 8.959714 4.117373 36 1 0 -2.727606 7.220884 8.972589 37 1 0 -1.093613 6.747520 10.489833 38 1 0 0.493929 5.647124 12.001435 39 1 0 3.079432 4.810874 8.684736 40 1 0 1.467118 5.898051 7.163137 41 1 0 1.944569 8.498216 2.371691 42 1 0 0.505973 10.884639 -0.871751 43 1 0 -1.366780 11.708186 0.598861 44 1 0 -0.910063 10.827569 5.197698 45 1 0 0.190123 9.913126 6.237514 46 1 0 -0.388002 6.452607 3.714431 47 1 0 -2.155295 6.497313 3.620377 48 1 0 -1.183243 7.378020 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831678 0.000000 3 F 8.625064 5.410470 0.000000 4 O 4.655279 4.216188 4.777814 0.000000 5 N 5.378439 3.429587 5.616913 3.004802 0.000000 6 N 6.182093 4.704842 5.771507 3.121708 1.348271 7 N 7.489334 4.542721 5.744246 4.795774 2.185598 8 N 2.551627 5.223435 7.404595 2.810611 4.514178 9 N 9.329667 12.577370 13.255324 9.032120 10.426986 10 C 7.350236 5.172897 5.813059 4.229627 2.074951 11 C 6.307633 3.321080 5.597249 4.117200 1.344296 12 C 3.965826 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753691 3.991400 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230185 9.481897 5.006189 5.942421 18 C 2.538971 6.267993 8.774572 4.116114 5.455299 19 C 8.173559 11.465570 12.345007 8.002628 9.420428 20 C 3.976234 7.543413 9.508921 4.793166 6.229243 21 C 4.690852 8.614021 10.868133 6.119331 7.228493 22 C 6.061819 9.833709 11.685733 6.999550 8.167432 23 C 6.750436 10.111324 11.288063 6.793368 8.237108 24 C 6.282526 9.221272 9.986542 5.628559 7.375817 25 C 4.970172 7.911085 9.025918 4.496466 6.326453 26 C 5.198965 2.365698 3.614112 2.345787 2.878113 27 C 6.351666 3.615334 2.342722 2.633979 3.659865 28 C 7.500250 4.068765 1.341734 4.015355 4.606998 29 C 7.731217 3.612042 2.345440 4.924647 4.942610 30 C 6.820054 2.344409 3.600930 4.776706 4.389524 31 C 5.518313 1.357313 4.053500 3.666055 3.355982 32 H 8.263873 6.222689 6.220198 4.910165 3.112923 33 H 6.232685 2.673549 5.807732 4.648879 2.126929 34 H 4.167087 4.757821 5.715339 0.970761 3.413007 35 H 2.839177 2.352893 6.087051 3.347110 4.019962 36 H 2.445148 7.119536 10.555262 6.063907 6.844125 37 H 4.413466 8.614982 11.380536 6.625183 7.451079 38 H 6.757563 10.685108 12.732572 8.021469 9.012758 39 H 7.105232 9.670427 9.843000 5.803622 7.712426 40 H 4.909899 7.309912 8.015228 3.633700 5.816060 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902534 43 H 7.251837 2.556107 4.497887 5.740970 5.045342 44 H 3.700207 2.319600 6.396019 3.345315 2.052662 45 H 3.617014 3.891644 6.706850 2.577474 2.053652 46 H 4.227989 4.804098 5.416711 2.555041 5.203607 47 H 3.541526 4.577845 6.407302 3.897240 5.934151 48 H 4.647027 3.727067 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675355 0.000000 9 N 9.780776 11.995501 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830616 0.000000 11 C 2.202501 1.316399 5.756771 11.720955 2.080831 12 C 2.435731 3.585620 3.288217 9.919193 3.463119 13 C 3.210727 4.413597 2.959809 9.975292 4.228168 14 C 4.647831 5.820344 2.465271 10.012690 5.718017 15 C 5.699126 6.886752 3.135660 10.288712 6.730884 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431932 8.090087 2.300827 7.744170 7.689344 18 C 5.708331 7.603119 1.376160 6.844831 7.014864 19 C 8.852885 11.076992 6.466732 1.158931 9.957802 20 C 6.183374 8.269088 2.455417 5.378751 7.478784 21 C 7.159032 9.206739 3.726274 4.819549 8.411577 22 C 7.906184 10.033697 4.865290 3.500815 9.112265 23 C 7.797013 10.015911 5.071484 2.586650 8.973897 24 C 6.909333 9.160150 4.230317 3.503487 8.102980 25 C 6.047973 8.252757 2.851620 4.822716 7.313979 26 C 3.660016 4.168027 4.416994 11.331587 4.287137 27 C 4.040350 4.525592 5.179528 11.554465 4.492815 28 C 5.013273 4.953491 6.521648 12.881409 5.162904 29 C 5.607326 5.082425 7.185223 13.935882 5.627328 30 C 5.335919 4.756035 6.661275 13.759932 5.457784 31 C 4.413728 4.287575 5.338181 12.519261 4.809566 32 H 2.093536 2.144024 6.855703 10.843439 1.077154 33 H 3.225135 2.145373 6.092413 12.481190 3.138843 34 H 3.450930 5.364173 1.995170 8.158934 4.689762 35 H 5.073564 5.880973 3.315368 10.917510 6.018237 36 H 7.317950 8.950319 3.339809 7.701480 8.554799 37 H 7.529079 9.441209 4.069134 5.620882 8.761725 38 H 8.758679 10.837780 5.823072 3.479428 9.931122 39 H 7.113841 9.371699 4.865506 3.484928 8.241201 40 H 5.540836 7.723271 2.495559 5.635667 6.799162 41 H 3.976291 4.878659 4.934906 10.782838 4.541107 42 H 6.520401 5.769590 8.253938 14.945241 6.396471 43 H 6.091422 5.237923 7.413481 14.645946 6.122061 44 H 3.279004 3.905813 3.767058 10.645565 4.105402 45 H 2.599793 4.192899 2.687524 8.939266 3.800782 46 H 5.620796 7.057152 2.928837 9.535603 6.701924 47 H 6.657605 7.844540 3.443105 10.479350 7.722728 48 H 5.898801 6.796931 4.135809 11.232172 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059630 4.642818 4.775274 3.903996 4.685480 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728997 8.843305 8.894513 8.885684 9.193773 20 C 7.539330 5.241586 5.256566 4.914256 5.440701 21 C 8.503607 6.289245 6.503704 6.129126 6.732222 22 C 9.460509 7.365741 7.566229 7.320384 7.834972 23 C 9.560191 7.552860 7.595953 7.511333 7.870759 24 C 8.714066 6.707608 6.562482 6.562981 6.804661 25 C 7.670198 5.508694 5.308921 5.204924 5.503900 26 C 3.274625 2.526941 1.516902 2.515738 3.005706 27 C 3.986435 3.631131 2.524537 3.557027 3.573422 28 C 4.569934 4.767812 3.792909 4.697815 4.577778 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985966 4.385459 3.832046 4.404095 4.703223 31 C 3.274276 3.084533 2.547438 3.131008 3.707691 32 H 3.120381 4.448607 5.126783 6.639812 7.571111 33 H 1.077356 2.827095 3.681030 4.707062 5.884520 34 H 4.661538 2.620550 1.920116 2.501497 3.035403 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929050 5.585199 5.825823 4.937392 5.690513 37 H 8.659576 6.449446 6.798032 6.300341 7.019208 38 H 10.274759 8.229351 8.528019 8.252154 8.814283 39 H 9.033143 7.165598 6.900383 7.033044 7.137518 40 H 7.147323 5.020271 4.586435 4.572752 4.724573 41 H 4.480687 3.884815 2.719075 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040622 43 H 4.453685 5.044309 4.676125 5.091554 5.453681 44 H 2.650854 1.086822 2.180831 2.667081 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168772 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277353 6.743692 27 C 4.831656 7.194109 6.541545 10.561885 7.379018 28 C 6.074319 8.471408 7.885293 11.906748 8.755038 29 C 6.521302 8.908974 8.511964 12.922801 9.527378 30 C 5.825088 8.127478 7.909770 12.699389 9.051040 31 C 4.495733 6.774631 6.558645 11.440330 7.717163 32 H 7.043090 8.465476 7.693695 10.053683 7.990192 33 H 5.483049 7.204110 7.028731 11.452377 8.019254 34 H 2.498465 4.243897 3.233192 7.104564 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665087 3.396883 39 H 6.158815 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284529 9.832548 6.940995 42 H 7.578769 9.968737 9.584196 13.946315 10.596233 43 H 6.468237 8.672350 8.596872 13.568341 9.808873 44 H 3.049302 4.665484 4.602091 9.545821 5.747073 45 H 2.623371 3.921537 3.446821 7.860638 4.308940 46 H 2.745621 4.789294 4.146991 8.477249 5.020537 47 H 2.700053 4.528908 4.396533 9.376479 5.559689 48 H 3.427317 5.715041 5.377687 10.154598 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012192 9.055094 9.015267 7.911972 6.700165 27 C 8.711413 9.628433 9.393111 8.173892 7.079445 28 C 10.088295 11.010345 10.757913 9.520400 8.445701 29 C 10.817755 11.836883 11.713373 10.535982 9.383838 30 C 10.270424 11.383237 11.420371 10.341309 9.107809 31 C 8.912948 10.044794 10.136572 9.106836 7.846117 32 H 8.879308 9.442921 9.191025 8.330439 7.694289 33 H 8.969987 10.022671 10.224547 9.403443 8.276912 34 H 5.160742 6.037921 5.861531 4.729851 3.552056 35 H 6.797324 8.060482 8.379223 7.515492 6.143623 36 H 2.914981 4.237331 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296472 9.101415 8.733040 7.457231 6.460451 42 H 11.892834 12.903425 12.754392 11.557544 10.424643 43 H 10.976476 12.139619 12.262296 11.233667 9.970259 44 H 6.692571 7.867228 8.214289 7.467627 6.220839 45 H 5.283419 6.336359 6.570617 5.817262 4.652534 46 H 6.374902 7.348611 7.216845 6.058106 4.837729 47 H 6.758743 7.900340 8.039844 7.068830 5.767792 48 H 7.786844 8.873840 8.856168 7.736174 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176867 5.176486 5.772250 6.334924 6.329225 33 H 3.348076 4.237504 4.660443 4.382053 3.515012 34 H 3.182844 3.590532 4.972470 5.854370 5.615845 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105490 37 H 8.309215 9.146093 10.504741 11.118308 10.448007 38 H 10.029806 10.650161 12.032738 12.826651 12.324532 39 H 8.139334 8.219547 9.518589 10.628907 10.574009 40 H 5.883828 6.142782 7.490306 8.483739 8.304204 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359489 3.616191 4.721987 5.487677 5.324557 47 H 3.997924 4.616557 5.528317 5.915555 5.449093 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774541 0.000000 33 H 2.902224 4.150439 0.000000 34 H 4.417800 5.331264 5.207677 0.000000 35 H 2.797024 7.017849 4.409611 3.507372 0.000000 36 H 7.756327 9.310270 8.046202 5.279223 5.197183 37 H 9.072857 9.301164 9.026142 5.700321 6.817857 38 H 10.971863 10.242465 10.818322 7.063390 8.931857 39 H 9.411379 8.364208 9.786898 4.994578 8.045872 40 H 7.099426 7.196761 7.761647 2.741988 5.591227 41 H 3.357700 5.078578 4.931259 3.150424 4.414839 42 H 3.376614 7.024989 5.155084 6.903201 5.941829 43 H 2.128704 7.013691 3.759004 6.533451 4.522015 44 H 2.962226 5.150013 2.559372 3.528065 2.456505 45 H 4.131972 4.665051 3.718581 2.379849 3.252109 46 H 4.351666 7.432437 6.365630 2.576278 3.053653 47 H 4.501210 8.585664 6.689817 3.866924 2.513064 48 H 3.200020 7.616007 5.752995 3.671863 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279481 0.000000 38 H 4.693497 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843060 10.147169 7.398577 5.472364 42 H 10.990458 12.196722 13.897864 11.612052 9.505224 43 H 9.597241 11.068611 13.046739 11.520551 9.212945 44 H 5.528240 6.684847 8.665970 8.017239 5.814988 45 H 4.820990 5.454472 7.177316 6.353738 4.313737 46 H 5.806222 6.818427 8.372637 6.278720 3.955070 47 H 5.431139 6.955516 8.830818 7.476241 5.102170 48 H 6.719081 8.079682 9.865093 7.988507 5.618477 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232706 4.704612 0.000000 45 H 4.474889 7.182287 6.118871 1.768567 0.000000 46 H 3.380585 6.440121 6.187559 4.648970 4.321501 47 H 4.729874 6.819838 6.074908 4.773851 4.900833 48 H 3.322964 5.107478 4.707068 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244870727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846599989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000022 0.000017 -0.000023 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2375 621. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 0.000001142 -0.000000191 2 9 0.000001220 0.000001540 0.000000528 3 9 0.000000508 0.000000463 0.000000270 4 8 0.000000024 -0.000000119 0.000000024 5 7 0.000001308 -0.000000379 0.000000814 6 7 0.000001089 -0.000000853 0.000000611 7 7 0.000002248 -0.000000528 0.000001226 8 7 -0.000000539 0.000000074 -0.000000444 9 7 -0.000002326 -0.000003062 -0.000000978 10 6 0.000001641 -0.000000973 0.000000948 11 6 0.000001820 -0.000000100 0.000000990 12 6 0.000000868 0.000000289 0.000000406 13 6 0.000000223 0.000000283 0.000000118 14 6 0.000000010 0.000001060 -0.000000113 15 6 -0.000000619 0.000001216 -0.000000408 16 6 -0.000000352 0.000000704 -0.000000172 17 6 -0.000000742 0.000000488 -0.000000386 18 6 -0.000000767 0.000000060 -0.000000371 19 6 -0.000002124 -0.000002521 -0.000000920 20 6 -0.000001087 -0.000000703 -0.000000497 21 6 -0.000001215 -0.000000884 -0.000000551 22 6 -0.000001561 -0.000001512 -0.000000708 23 6 -0.000001633 -0.000001983 -0.000000724 24 6 -0.000001627 -0.000001700 -0.000000674 25 6 -0.000001354 -0.000001074 -0.000000652 26 6 0.000000665 0.000000712 0.000000277 27 6 0.000000472 0.000000413 0.000000211 28 6 0.000000759 0.000000704 0.000000273 29 6 0.000001174 0.000001260 0.000000480 30 6 0.000001281 0.000001568 0.000000572 31 6 0.000000995 0.000001318 0.000000436 32 1 0.000001704 -0.000001591 0.000001057 33 1 0.000001956 0.000000539 0.000001004 34 1 -0.000000279 -0.000000320 -0.000000127 35 1 0.000000244 0.000001419 -0.000000003 36 1 -0.000000741 0.000000548 -0.000000472 37 1 -0.000001003 -0.000000612 -0.000000493 38 1 -0.000001594 -0.000001676 -0.000000677 39 1 -0.000001805 -0.000002023 -0.000000806 40 1 -0.000001246 -0.000000915 -0.000000602 41 1 0.000000098 0.000000028 0.000000055 42 1 0.000001335 0.000001470 0.000000575 43 1 0.000001652 0.000001964 0.000000703 44 1 0.000001007 0.000000633 0.000000511 45 1 0.000000602 -0.000000148 0.000000347 46 1 -0.000000844 0.000000757 -0.000000525 47 1 -0.000000824 0.000001595 -0.000000589 48 1 -0.000000398 0.000001430 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 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= 5.78D-11 DEPred=-2.13D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00171 0.00267 0.00349 0.00686 Eigenvalues --- 0.00862 0.01128 0.01358 0.01692 0.01756 Eigenvalues --- 0.01836 0.01879 0.01946 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02220 0.02229 0.02231 Eigenvalues --- 0.02243 0.02256 0.02264 0.02267 0.02282 Eigenvalues --- 0.02299 0.02314 0.02317 0.02330 0.02414 Eigenvalues --- 0.02507 0.02610 0.02742 0.03745 0.04589 Eigenvalues --- 0.04870 0.05007 0.05371 0.05464 0.05612 Eigenvalues --- 0.05702 0.05974 0.06482 0.06749 0.07236 Eigenvalues --- 0.07545 0.08193 0.08297 0.09545 0.12793 Eigenvalues --- 0.15510 0.15624 0.15758 0.15922 0.15993 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16024 0.16036 0.16358 0.16628 0.17177 Eigenvalues --- 0.19148 0.19528 0.20855 0.22042 0.22268 Eigenvalues --- 0.22739 0.22957 0.23104 0.23753 0.24211 Eigenvalues --- 0.24361 0.24600 0.24888 0.24992 0.24997 Eigenvalues --- 0.25553 0.25752 0.25936 0.26030 0.27738 Eigenvalues --- 0.29551 0.29793 0.30508 0.31176 0.32158 Eigenvalues --- 0.33537 0.34611 0.34688 0.34991 0.35039 Eigenvalues --- 0.35115 0.35209 0.35414 0.35838 0.35950 Eigenvalues --- 0.35991 0.36005 0.36018 0.36034 0.36184 Eigenvalues --- 0.36441 0.36490 0.36578 0.37066 0.38500 Eigenvalues --- 0.39199 0.40619 0.41609 0.42445 0.42908 Eigenvalues --- 0.43509 0.44291 0.46117 0.46379 0.47073 Eigenvalues --- 0.47269 0.47594 0.47955 0.48285 0.48405 Eigenvalues --- 0.48837 0.50257 0.51460 0.52783 0.53046 Eigenvalues --- 0.53226 0.54050 0.55259 0.56158 0.61381 Eigenvalues --- 0.64730 0.68935 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.95747021D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51727 0.48273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 -0.00000 0.00000 -0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.580841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090849 6.694013 2 9 0 -1.723573 11.016845 3.033700 3 9 0 2.311086 9.211224 -0.086308 4 8 0 1.182469 8.320955 4.470133 5 7 0 1.081530 11.278825 4.989413 6 7 0 2.355151 11.067805 5.378252 7 7 0 2.183457 13.004706 4.225258 8 7 0 -0.474356 7.323292 6.509527 9 7 0 3.564421 4.011012 12.041778 10 6 0 2.971844 12.129526 4.897521 11 6 0 1.001225 12.430687 4.301011 12 6 0 0.044776 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252292 8.309446 4.388236 15 6 0 -1.246130 7.079331 3.480131 16 6 0 -1.420544 7.885674 5.816486 17 6 0 -2.169506 7.369009 8.064577 18 6 0 -0.874057 7.026978 7.792591 19 6 0 2.813720 4.524065 11.323207 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191060 6.311966 10.084733 22 6 0 0.701825 5.700190 10.942720 23 6 0 1.886970 5.155121 10.439302 24 6 0 2.162985 5.231886 9.071952 25 6 0 1.260674 5.843331 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193193 1.985002 28 6 0 1.305866 9.653686 0.684413 29 6 0 0.399079 10.549143 0.148833 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539119 2.255740 32 1 0 4.028201 12.281053 5.043845 33 1 0 0.073642 12.798904 3.895179 34 1 0 1.028592 7.882520 5.322468 35 1 0 -2.084132 8.959724 4.117379 36 1 0 -2.727616 7.220868 8.972584 37 1 0 -1.093653 6.747451 10.489825 38 1 0 0.493896 5.647065 12.001426 39 1 0 3.079470 4.810953 8.684749 40 1 0 1.467151 5.898119 7.163149 41 1 0 1.944559 8.498204 2.371686 42 1 0 0.505970 10.884637 -0.871751 43 1 0 -1.366774 11.708195 0.598866 44 1 0 -0.910054 10.827571 5.197702 45 1 0 0.190131 9.913123 6.237514 46 1 0 -0.388016 6.452610 3.714426 47 1 0 -2.155309 6.497322 3.620381 48 1 0 -1.183260 7.378028 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831687 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378456 3.429584 5.616914 3.004802 0.000000 6 N 6.182110 4.704839 5.771503 3.121706 1.348271 7 N 7.489351 4.542717 5.744249 4.795775 2.185598 8 N 2.551627 5.223433 7.404594 2.810610 4.514174 9 N 9.329668 12.577362 13.255320 9.032115 10.426970 10 C 7.350253 5.172893 5.813057 4.229627 2.074951 11 C 6.307649 3.321077 5.597254 4.117202 1.344296 12 C 3.965841 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108102 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006193 5.942435 18 C 2.538971 6.267995 8.774572 4.116115 5.455303 19 C 8.173560 11.465563 12.345004 8.002623 9.420414 20 C 3.976234 7.543412 9.508921 4.793166 6.229242 21 C 4.690851 8.614033 10.868142 6.119343 7.228518 22 C 6.061819 9.833716 11.685741 6.999558 8.167448 23 C 6.750437 10.111319 11.288061 6.793365 8.237097 24 C 6.282528 9.221256 9.986530 5.628543 7.375780 25 C 4.970174 7.911070 9.025906 4.496449 6.326417 26 C 5.198970 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924647 4.942609 30 C 6.820059 2.344409 3.600930 4.776706 4.389522 31 C 5.518319 1.357313 4.053500 3.666055 3.355980 32 H 8.263890 6.222685 6.220193 4.910164 3.112923 33 H 6.232699 2.673548 5.807740 4.648882 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019962 36 H 2.445147 7.119543 10.555262 6.063911 6.844140 37 H 4.413466 8.615006 11.380554 6.625205 7.451128 38 H 6.757563 10.685122 12.732585 8.021484 9.012789 39 H 7.105234 9.670402 9.842979 5.803595 7.712369 40 H 4.909901 7.309886 8.015205 3.633664 5.815997 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902533 43 H 7.251844 2.556107 4.497887 5.740971 5.045340 44 H 3.700224 2.319600 6.396021 3.345315 2.052662 45 H 3.617031 3.891643 6.706850 2.577473 2.053653 46 H 4.227983 4.804096 5.416704 2.555040 5.203605 47 H 3.541511 4.577847 6.407300 3.897240 5.934151 48 H 4.647018 3.727066 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780759 11.995481 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830597 0.000000 11 C 2.202500 1.316399 5.756767 11.720937 2.080831 12 C 2.435731 3.585620 3.288213 9.919181 3.463119 13 C 3.210725 4.413598 2.959807 9.975286 4.228167 14 C 4.647830 5.820344 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135665 10.288721 6.730883 16 C 4.957205 6.459514 1.300712 8.866631 6.176395 17 C 6.431948 8.090101 2.300827 7.744172 7.689360 18 C 5.708337 7.603124 1.376160 6.844832 7.014870 19 C 8.852870 11.076975 6.466732 1.158931 9.957786 20 C 6.183375 8.269087 2.455417 5.378752 7.478784 21 C 7.159062 9.206766 3.726277 4.819549 8.411608 22 C 7.906205 10.033717 4.865292 3.500815 9.112288 23 C 7.797003 10.015898 5.071484 2.586650 8.973886 24 C 6.909291 9.160108 4.230315 3.503487 8.102936 25 C 6.047933 8.252718 2.851617 4.822716 7.313938 26 C 3.660013 4.168027 4.416993 11.331581 4.287135 27 C 4.040347 4.525595 5.179527 11.554461 4.492813 28 C 5.013268 4.953492 6.521647 12.881404 5.162901 29 C 5.607321 5.082424 7.185223 13.935877 5.627323 30 C 5.335914 4.756032 6.661274 13.759926 5.457779 31 C 4.413723 4.287573 5.338180 12.519255 4.809561 32 H 2.093536 2.144024 6.855701 10.843418 1.077154 33 H 3.225135 2.145373 6.092409 12.481172 3.138843 34 H 3.450929 5.364174 1.995169 8.158930 4.689762 35 H 5.073563 5.880972 3.315368 10.917509 6.018236 36 H 7.317968 8.950336 3.339809 7.701484 8.554818 37 H 7.529136 9.441265 4.069139 5.620881 8.761785 38 H 8.758718 10.837817 5.823075 3.479428 9.931164 39 H 7.113773 9.371632 4.865502 3.484928 8.241129 40 H 5.540763 7.723203 2.495554 5.635666 6.799089 41 H 3.976289 4.878663 4.934905 10.782834 4.541107 42 H 6.520396 5.769589 8.253938 14.945236 6.396466 43 H 6.091416 5.237919 7.413481 14.645939 6.122055 44 H 3.279005 3.905812 3.767053 10.645552 4.105402 45 H 2.599794 4.192899 2.687519 8.939252 3.800783 46 H 5.620793 7.057151 2.928845 9.535615 6.701922 47 H 6.657603 7.844540 3.443108 10.479359 7.722727 48 H 5.898800 6.796931 4.135814 11.232182 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891601 2.505336 1.499263 2.477733 17 C 7.059642 4.642829 4.775279 3.903996 4.685475 18 C 6.701335 4.261540 4.243360 3.657516 4.328798 19 C 10.728981 8.843293 8.894507 8.885684 9.193781 20 C 7.539328 5.241584 5.256565 4.914256 5.440704 21 C 8.503631 6.289264 6.503715 6.129129 6.732221 22 C 9.460525 7.365753 7.566236 7.320386 7.834973 23 C 9.560179 7.552852 7.595949 7.511334 7.870766 24 C 8.714029 6.707580 6.562466 6.562978 6.804673 25 C 7.670162 5.508665 5.308904 5.204922 5.503912 26 C 3.274627 2.526941 1.516902 2.515737 3.005705 27 C 3.986439 3.631132 2.524537 3.557026 3.573420 28 C 4.569937 4.767813 3.792909 4.697814 4.577776 29 C 4.598192 5.104471 4.333103 5.071075 5.083685 30 C 3.985966 4.385459 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126782 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661539 2.620549 1.920116 2.501497 3.035404 35 H 4.647660 2.757700 2.158324 1.090038 2.155043 36 H 7.929064 5.585212 5.825828 4.937391 5.690507 37 H 8.659625 6.449484 6.798055 6.300348 7.019202 38 H 10.274790 8.229373 8.528032 8.252158 8.814281 39 H 9.033084 7.165555 6.900358 7.033039 7.137535 40 H 7.147263 5.020221 4.586403 4.572747 4.724593 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040620 43 H 4.453683 5.044309 4.676125 5.091554 5.453680 44 H 2.650853 1.086822 2.180831 2.667081 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165345 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277348 6.743691 27 C 4.831656 7.194110 6.541546 10.561881 7.379018 28 C 6.074319 8.471409 7.885294 11.906745 8.755038 29 C 6.521302 8.908977 8.511965 12.922797 9.527378 30 C 5.825089 8.127482 7.909771 12.699384 9.051040 31 C 4.495734 6.774636 6.558647 11.440325 7.717163 32 H 7.043093 8.465493 7.693702 10.053666 7.990193 33 H 5.483051 7.204120 7.028733 11.452362 8.019251 34 H 2.498466 4.243900 3.233193 7.104560 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821049 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025092 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284529 9.832545 6.940994 42 H 7.578770 9.968740 9.584197 13.946311 10.596233 43 H 6.468239 8.672355 8.596874 13.568336 9.808873 44 H 3.049304 4.665495 4.602093 9.545810 5.747071 45 H 2.623374 3.921551 3.446824 7.860626 4.308938 46 H 2.745622 4.789291 4.146995 8.477261 5.020544 47 H 2.700051 4.528898 4.396530 9.376488 5.559690 48 H 3.427317 5.715036 5.377688 10.154607 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012203 9.055101 9.015264 7.911957 6.700150 27 C 8.711423 9.628441 9.393109 8.173878 7.079432 28 C 10.088305 11.010352 10.757910 9.520387 8.445688 29 C 10.817765 11.836891 11.713370 10.535968 9.383825 30 C 10.270435 11.383245 11.420368 10.341295 9.107796 31 C 8.912959 10.044801 10.136568 9.106821 7.846103 32 H 8.879342 9.442947 9.191013 8.330392 7.694246 33 H 8.970007 10.022684 10.224535 9.403409 8.276880 34 H 5.160753 6.037929 5.861528 4.729835 3.552038 35 H 6.797328 8.060484 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280521 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101422 8.733038 7.457218 6.460437 42 H 11.892844 12.903433 12.754389 11.557531 10.424631 43 H 10.976487 12.139627 12.262292 11.233653 9.970246 44 H 6.692587 7.867238 8.214280 7.467601 6.220813 45 H 5.283440 6.336371 6.570606 5.817231 4.652501 46 H 6.374903 7.348614 7.216855 6.058123 4.837747 47 H 6.758734 7.900335 8.039851 7.068848 5.767810 48 H 7.786845 8.873842 8.856176 7.736186 6.466005 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176863 5.176483 5.772245 6.334918 6.329218 33 H 3.348080 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854370 5.615845 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235671 8.262805 9.533171 9.935402 9.105494 37 H 8.309237 9.146112 10.504761 11.118328 10.448029 38 H 10.029819 10.650175 12.032751 12.826664 12.324546 39 H 8.139310 8.219524 9.518566 10.628884 10.573986 40 H 5.883799 6.142756 7.490281 8.483715 8.304179 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252033 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359486 3.616185 4.721981 5.487672 5.324553 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774536 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331264 5.207679 0.000000 35 H 2.797025 7.017848 4.409611 3.507372 0.000000 36 H 7.756332 9.310291 8.046215 5.279226 5.197183 37 H 9.072880 9.301228 9.026185 5.700341 6.817864 38 H 10.971877 10.242511 10.818348 7.063402 8.931861 39 H 9.411354 8.364129 9.786846 4.994553 8.045866 40 H 7.099400 7.196684 7.761594 2.741950 5.591221 41 H 3.357700 5.078577 4.931266 3.150424 4.414838 42 H 3.376614 7.024982 5.155090 6.903201 5.941830 43 H 2.128704 7.013684 3.759006 6.533451 4.522016 44 H 2.962226 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665052 3.718580 2.379848 3.252110 46 H 4.351663 7.432434 6.365630 2.576280 3.053653 47 H 4.501211 8.585662 6.689819 3.866924 2.513065 48 H 3.200019 7.616006 5.752998 3.671866 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843079 10.147182 7.398554 5.472337 42 H 10.990460 12.196742 13.897878 11.612030 9.505201 43 H 9.597246 11.068633 13.046753 11.520527 9.212921 44 H 5.528252 6.684883 8.665990 8.017200 5.814945 45 H 4.821005 5.454515 7.177340 6.353690 4.313680 46 H 5.806218 6.818423 8.372637 6.278743 3.955097 47 H 5.431126 6.955497 8.830807 7.476267 5.102202 48 H 6.719074 8.079679 9.865093 7.988523 5.618494 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380579 6.440116 6.187556 4.648969 4.321502 47 H 4.729871 6.819838 6.074910 4.773852 4.900834 48 H 3.322964 5.107477 4.707066 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245410005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847139263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2542 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3469 23. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 0.000001185 -0.000000240 2 9 0.000001209 0.000001539 0.000000545 3 9 0.000000529 0.000000457 0.000000263 4 8 -0.000000020 -0.000000165 -0.000000033 5 7 0.000001163 -0.000000177 0.000000690 6 7 0.000001299 -0.000000960 0.000000763 7 7 0.000002007 -0.000000591 0.000001186 8 7 -0.000000547 0.000000059 -0.000000202 9 7 -0.000002290 -0.000003108 -0.000000933 10 6 0.000001642 -0.000001014 0.000000955 11 6 0.000001893 0.000000060 0.000000920 12 6 0.000000789 0.000000140 0.000000417 13 6 0.000000316 0.000000443 0.000000171 14 6 -0.000000002 0.000000998 -0.000000139 15 6 -0.000000585 0.000001178 -0.000000432 16 6 -0.000000390 0.000000743 -0.000000255 17 6 -0.000000506 0.000000480 -0.000000414 18 6 -0.000000817 -0.000000035 -0.000000354 19 6 -0.000002086 -0.000002537 -0.000000898 20 6 -0.000001139 -0.000000638 -0.000000594 21 6 -0.000001170 -0.000000887 -0.000000587 22 6 -0.000001530 -0.000001481 -0.000000661 23 6 -0.000001752 -0.000001912 -0.000000774 24 6 -0.000001668 -0.000001711 -0.000000776 25 6 -0.000001338 -0.000001113 -0.000000566 26 6 0.000000620 0.000000712 0.000000273 27 6 0.000000473 0.000000439 0.000000175 28 6 0.000000676 0.000000768 0.000000273 29 6 0.000001153 0.000001245 0.000000529 30 6 0.000001338 0.000001527 0.000000553 31 6 0.000001049 0.000001284 0.000000384 32 1 0.000001723 -0.000001592 0.000001075 33 1 0.000002042 0.000000490 0.000001056 34 1 -0.000000298 -0.000000280 -0.000000115 35 1 0.000000236 0.000001438 0.000000005 36 1 -0.000000733 0.000000541 -0.000000462 37 1 -0.000001011 -0.000000570 -0.000000485 38 1 -0.000001572 -0.000001661 -0.000000699 39 1 -0.000001828 -0.000002048 -0.000000790 40 1 -0.000001263 -0.000000946 -0.000000593 41 1 0.000000121 0.000000016 0.000000070 42 1 0.000001333 0.000001462 0.000000603 43 1 0.000001652 0.000001956 0.000000710 44 1 0.000001062 0.000000629 0.000000511 45 1 0.000000602 -0.000000132 0.000000348 46 1 -0.000000863 0.000000755 -0.000000530 47 1 -0.000000853 0.000001585 -0.000000592 48 1 -0.000000393 0.000001432 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 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= -5.32D-11 DEPred=-1.58D-11 R= 3.37D+00 Trust test= 3.37D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00227 0.00259 0.00349 0.00681 Eigenvalues --- 0.00855 0.01124 0.01351 0.01693 0.01743 Eigenvalues --- 0.01833 0.01872 0.01946 0.02110 0.02124 Eigenvalues --- 0.02182 0.02191 0.02220 0.02228 0.02232 Eigenvalues --- 0.02240 0.02256 0.02263 0.02268 0.02282 Eigenvalues --- 0.02299 0.02314 0.02316 0.02330 0.02415 Eigenvalues --- 0.02508 0.02612 0.02742 0.03741 0.04596 Eigenvalues --- 0.04789 0.05011 0.05369 0.05446 0.05609 Eigenvalues --- 0.05702 0.05974 0.06470 0.06741 0.07189 Eigenvalues --- 0.07555 0.08188 0.08291 0.09541 0.12789 Eigenvalues --- 0.15403 0.15582 0.15750 0.15918 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16025 0.16037 0.16339 0.16605 0.17180 Eigenvalues --- 0.19125 0.19521 0.20759 0.22043 0.22253 Eigenvalues --- 0.22764 0.22915 0.23097 0.23713 0.24214 Eigenvalues --- 0.24344 0.24601 0.24870 0.24992 0.24997 Eigenvalues --- 0.25552 0.25701 0.25937 0.26036 0.27744 Eigenvalues --- 0.29538 0.29773 0.30533 0.31206 0.32159 Eigenvalues --- 0.33549 0.34607 0.34684 0.34992 0.35038 Eigenvalues --- 0.35115 0.35220 0.35418 0.35837 0.35950 Eigenvalues --- 0.35991 0.36001 0.36019 0.36036 0.36182 Eigenvalues --- 0.36447 0.36490 0.36586 0.37068 0.38493 Eigenvalues --- 0.39187 0.40630 0.41598 0.42426 0.42905 Eigenvalues --- 0.43463 0.44273 0.46113 0.46282 0.47066 Eigenvalues --- 0.47261 0.47597 0.47984 0.48298 0.48407 Eigenvalues --- 0.48840 0.50226 0.51420 0.52802 0.53058 Eigenvalues --- 0.53235 0.54079 0.55192 0.56178 0.61443 Eigenvalues --- 0.64588 0.68785 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.07795790D-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= 1.53780886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 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0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.048140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900789 8.090858 6.694014 2 9 0 -1.723579 11.016835 3.033696 3 9 0 2.311100 9.211240 -0.086302 4 8 0 1.182474 8.320960 4.470135 5 7 0 1.081518 11.278830 4.989415 6 7 0 2.355140 11.067819 5.378255 7 7 0 2.183435 13.004719 4.225264 8 7 0 -0.474352 7.323284 6.509523 9 7 0 3.564410 4.010991 12.041776 10 6 0 2.971827 12.129544 4.897526 11 6 0 1.001207 12.430693 4.301015 12 6 0 0.044769 10.309821 5.235366 13 6 0 0.064246 9.133174 4.230340 14 6 0 -1.252287 8.309439 4.388232 15 6 0 -1.246116 7.079323 3.480129 16 6 0 -1.420540 7.885669 5.816483 17 6 0 -2.169498 7.369020 8.064578 18 6 0 -0.874052 7.026979 7.792590 19 6 0 2.813711 4.524049 11.323206 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191035 6.312009 10.084739 22 6 0 0.701847 5.700229 10.942726 23 6 0 1.886965 5.155111 10.439301 24 6 0 2.162959 5.231831 9.071944 25 6 0 1.260652 5.843282 8.221567 26 6 0 0.183187 9.635530 2.803987 27 6 0 1.216701 9.193201 1.985005 28 6 0 1.305875 9.653695 0.684416 29 6 0 0.399083 10.549147 0.148835 30 6 0 -0.633366 11.001695 0.958254 31 6 0 -0.719157 10.539115 2.255739 32 1 0 4.028183 12.281077 5.043852 33 1 0 0.073621 12.798905 3.895182 34 1 0 1.028597 7.882523 5.322468 35 1 0 -2.084129 8.959712 4.117372 36 1 0 -2.727605 7.220884 8.972588 37 1 0 -1.093607 6.747535 10.489834 38 1 0 0.493935 5.647138 12.001437 39 1 0 3.079425 4.810860 8.684736 40 1 0 1.467112 5.898036 7.163135 41 1 0 1.944570 8.498216 2.371690 42 1 0 0.505975 10.884643 -0.871749 43 1 0 -1.366778 11.708189 0.598864 44 1 0 -0.910063 10.827564 5.197701 45 1 0 0.190126 9.913123 6.237514 46 1 0 -0.388001 6.452605 3.714429 47 1 0 -2.155293 6.497311 3.620375 48 1 0 -1.183242 7.378019 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378438 3.429584 5.616913 3.004803 0.000000 6 N 6.182095 4.704838 5.771500 3.121708 1.348271 7 N 7.489332 4.542716 5.744248 4.795778 2.185598 8 N 2.551627 5.223434 7.404596 2.810611 4.514179 9 N 9.329667 12.577368 13.255326 9.032121 10.426986 10 C 7.350236 5.172892 5.813054 4.229629 2.074951 11 C 6.307629 3.321076 5.597254 4.117204 1.344296 12 C 3.965825 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753692 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296263 17 C 1.712975 6.230183 9.481898 5.006189 5.942420 18 C 2.538971 6.267992 8.774573 4.116114 5.455299 19 C 8.173559 11.465568 12.345009 8.002628 9.420428 20 C 3.976234 7.543411 9.508923 4.793167 6.229243 21 C 4.690851 8.614017 10.868132 6.119329 7.228487 22 C 6.061819 9.833705 11.685733 6.999548 8.167427 23 C 6.750436 10.111322 11.288065 6.793368 8.237108 24 C 6.282526 9.221273 9.986546 5.628562 7.375822 25 C 4.970172 7.911086 9.025922 4.496470 6.326459 26 C 5.198964 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731217 3.612042 2.345440 4.924648 4.942608 30 C 6.820053 2.344409 3.600930 4.776706 4.389521 31 C 5.518312 1.357313 4.053500 3.666056 3.355979 32 H 8.263874 6.222683 6.220189 4.910166 3.112923 33 H 6.232678 2.673548 5.807742 4.648884 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119533 10.555262 6.063907 6.844123 37 H 4.413466 8.614975 11.380533 6.625179 7.451069 38 H 6.757563 10.685102 12.732571 8.021466 9.012750 39 H 7.105232 9.670430 9.843006 5.803627 7.712436 40 H 4.909898 7.309916 8.015234 3.633707 5.816071 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498987 2.583733 5.963711 5.902532 43 H 7.251836 2.556107 4.497887 5.740971 5.045339 44 H 3.700203 2.319601 6.396021 3.345315 2.052662 45 H 3.617014 3.891644 6.706849 2.577473 2.053653 46 H 4.227990 4.804098 5.416712 2.555040 5.203607 47 H 3.541527 4.577846 6.407303 3.897240 5.934151 48 H 4.647027 3.727069 4.682898 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675356 0.000000 9 N 9.780780 11.995504 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830622 0.000000 11 C 2.202501 1.316399 5.756771 11.720955 2.080831 12 C 2.435732 3.585620 3.288216 9.919191 3.463119 13 C 3.210725 4.413598 2.959808 9.975292 4.228167 14 C 4.647831 5.820344 2.465271 10.012690 5.718017 15 C 5.699125 6.886753 3.135660 10.288713 6.730883 16 C 4.957204 6.459511 1.300712 8.866630 6.176394 17 C 6.431935 8.090084 2.300827 7.744170 7.689345 18 C 5.708334 7.603119 1.376160 6.844831 7.014866 19 C 8.852889 11.076994 6.466732 1.158931 9.957807 20 C 6.183378 8.269089 2.455417 5.378751 7.478787 21 C 7.159030 9.206732 3.726273 4.819549 8.411575 22 C 7.906183 10.033692 4.865289 3.500815 9.112264 23 C 7.797018 10.015913 5.071484 2.586650 8.973902 24 C 6.909342 9.160159 4.230317 3.503487 8.102992 25 C 6.047983 8.252766 2.851620 4.822716 7.313990 26 C 3.660011 4.168027 4.416994 11.331587 4.287134 27 C 4.040344 4.525594 5.179529 11.554466 4.492811 28 C 5.013265 4.953491 6.521648 12.881410 5.162898 29 C 5.607318 5.082422 7.185224 13.935883 5.627320 30 C 5.335912 4.756030 6.661275 13.759932 5.457776 31 C 4.413722 4.287572 5.338181 12.519260 4.809560 32 H 2.093536 2.144024 6.855707 10.843447 1.077154 33 H 3.225135 2.145373 6.092411 12.481187 3.138843 34 H 3.450933 5.364178 1.995171 8.158934 4.689766 35 H 5.073563 5.880971 3.315368 10.917510 6.018236 36 H 7.317953 8.950316 3.339809 7.701479 8.554800 37 H 7.529073 9.441197 4.069133 5.620882 8.761717 38 H 8.758675 10.837771 5.823072 3.479429 9.931117 39 H 7.113855 9.371714 4.865507 3.484928 8.241218 40 H 5.540852 7.723286 2.495561 5.635666 6.799180 41 H 3.976287 4.878664 4.934907 10.782840 4.541106 42 H 6.520393 5.769587 8.253939 14.945242 6.396463 43 H 6.091414 5.237917 7.413482 14.645945 6.122052 44 H 3.279005 3.905812 3.767055 10.645560 4.105402 45 H 2.599795 4.192899 2.687524 8.939262 3.800783 46 H 5.620795 7.057155 2.928838 9.535604 6.701925 47 H 6.657604 7.844540 3.443105 10.479350 7.722728 48 H 5.898799 6.796932 4.135810 11.232173 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059626 4.642815 4.775273 3.903996 4.685481 18 C 6.701330 4.261535 4.243358 3.657515 4.328798 19 C 10.728997 8.843302 8.894512 8.885684 9.193774 20 C 7.539328 5.241583 5.256565 4.914256 5.440701 21 C 8.503599 6.289238 6.503701 6.129125 6.732224 22 C 9.460502 7.365735 7.566226 7.320383 7.834973 23 C 9.560190 7.552858 7.595952 7.511333 7.870760 24 C 8.714072 6.707610 6.562484 6.562981 6.804660 25 C 7.670204 5.508696 5.308923 5.204925 5.503900 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631132 2.524537 3.557027 3.573423 28 C 4.569937 4.767812 3.792909 4.697815 4.577779 29 C 4.598192 5.104470 4.333103 5.071076 5.083688 30 C 3.985965 4.385459 3.832047 4.404096 4.703225 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827095 3.681033 4.707062 5.884522 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929045 5.585197 5.825822 4.937392 5.690514 37 H 8.659563 6.449436 6.798027 6.300339 7.019210 38 H 10.274748 8.229342 8.528014 8.252153 8.814285 39 H 9.033153 7.165602 6.900387 7.033045 7.137517 40 H 7.147336 5.020279 4.586440 4.572754 4.724571 41 H 4.480692 3.884816 2.719075 3.784438 3.663655 42 H 5.421532 6.151422 5.412401 6.114783 6.040624 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667079 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743692 27 C 4.831657 7.194109 6.541545 10.561886 7.379019 28 C 6.074320 8.471408 7.885294 11.906750 8.755039 29 C 6.521302 8.908974 8.511964 12.922802 9.527378 30 C 5.825088 8.127477 7.909769 12.699389 9.051040 31 C 4.495733 6.774630 6.558644 11.440329 7.717162 32 H 7.043092 8.465479 7.693699 10.053691 7.990197 33 H 5.483047 7.204103 7.028727 11.452374 8.019250 34 H 2.498466 4.243898 3.233192 7.104564 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821043 2.725005 2.720555 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665087 3.396883 39 H 6.158815 5.871964 4.619208 2.667281 3.396724 40 H 3.755354 4.025087 2.674280 4.583379 2.142896 41 H 4.854459 7.114043 6.284530 9.832550 6.940996 42 H 7.578770 9.968737 9.584196 13.946316 10.596233 43 H 6.468237 8.672349 8.596872 13.568341 9.808872 44 H 3.049299 4.665479 4.602086 9.545817 5.747068 45 H 2.623372 3.921536 3.446819 7.860635 4.308937 46 H 2.745621 4.789295 4.146993 8.477250 5.020539 47 H 2.700053 4.528909 4.396533 9.376479 5.559689 48 H 3.427317 5.715042 5.377687 10.154599 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015267 7.911974 6.700168 27 C 8.711411 9.628432 9.393112 8.173895 7.079449 28 C 10.088294 11.010344 10.757914 9.520404 8.445705 29 C 10.817753 11.836881 11.713374 10.535985 9.383841 30 C 10.270421 11.383234 11.420371 10.341311 9.107812 31 C 8.912944 10.044791 10.136571 9.106838 7.846120 32 H 8.879308 9.442923 9.191032 8.330453 7.694303 33 H 8.969976 10.022661 10.224544 9.403446 8.276916 34 H 5.160740 6.037919 5.861531 4.729853 3.552059 35 H 6.797323 8.060481 8.379223 7.515493 6.143624 36 H 2.914982 4.237331 5.264307 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101414 8.733042 7.457235 6.460455 42 H 11.892831 12.903424 12.754393 11.557547 10.424646 43 H 10.976473 12.139616 12.262295 11.233669 9.970262 44 H 6.692562 7.867219 8.214285 7.467627 6.220839 45 H 5.283412 6.336352 6.570613 5.817263 4.652536 46 H 6.374905 7.348613 7.216846 6.058106 4.837729 47 H 6.758746 7.900342 8.039845 7.068829 5.767790 48 H 7.786846 8.873841 8.856169 7.736174 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176480 5.772242 6.334914 6.329215 33 H 3.348082 4.237512 4.660452 4.382061 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105489 37 H 8.309210 9.146089 10.504737 11.118303 10.448001 38 H 10.029802 10.650159 12.032735 12.826647 12.324528 39 H 8.139339 8.219553 9.518595 10.628912 10.574014 40 H 5.883833 6.142789 7.490312 8.483745 8.304209 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616192 4.721988 5.487679 5.324558 47 H 3.997925 4.616558 5.528318 5.915557 5.449094 48 H 2.664475 3.042592 3.799994 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797023 7.017847 4.409609 3.507372 0.000000 36 H 7.756326 9.310273 8.046194 5.279223 5.197183 37 H 9.072851 9.301158 9.026125 5.700318 6.817855 38 H 10.971858 10.242463 10.818309 7.063387 8.931856 39 H 9.411383 8.364228 9.786907 4.994582 8.045873 40 H 7.099431 7.196781 7.761657 2.741995 5.591229 41 H 3.357700 5.078575 4.931268 3.150424 4.414838 42 H 3.376613 7.024977 5.155091 6.903201 5.941829 43 H 2.128704 7.013681 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351667 7.432437 6.365633 2.576277 3.053653 47 H 4.501211 8.585663 6.689818 3.866923 2.513064 48 H 3.200022 7.616005 5.752999 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469164 0.000000 41 H 8.187347 8.843057 10.147168 7.398583 5.472371 42 H 10.990457 12.196717 13.897861 11.612058 9.505230 43 H 9.597240 11.068605 13.046734 11.520555 9.212951 44 H 5.528234 6.684834 8.665960 8.017241 5.814993 45 H 4.820989 5.454461 7.177307 6.353741 4.313744 46 H 5.806224 6.818429 8.372639 6.278719 3.955068 47 H 5.431140 6.955520 8.830821 7.476238 5.102166 48 H 6.719081 8.079683 9.865095 7.988507 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380585 6.440123 6.187561 4.648969 4.321501 47 H 4.729874 6.819840 6.074911 4.773850 4.900834 48 H 3.322964 5.107480 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245431020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847160272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000019 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3015 1523. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001179 -0.000000215 2 9 0.000001234 0.000001536 0.000000538 3 9 0.000000522 0.000000455 0.000000252 4 8 -0.000000025 -0.000000152 0.000000036 5 7 0.000001349 -0.000000355 0.000000772 6 7 0.000001004 -0.000000755 0.000000630 7 7 0.000002278 -0.000000448 0.000001157 8 7 -0.000000707 0.000000173 -0.000000455 9 7 -0.000002436 -0.000002988 -0.000001077 10 6 0.000001684 -0.000001138 0.000000999 11 6 0.000001707 -0.000000203 0.000001071 12 6 0.000000890 0.000000258 0.000000411 13 6 0.000000227 0.000000427 0.000000116 14 6 -0.000000014 0.000001002 -0.000000123 15 6 -0.000000575 0.000001225 -0.000000388 16 6 -0.000000113 0.000000599 -0.000000085 17 6 -0.000000737 0.000000481 -0.000000344 18 6 -0.000000674 0.000000055 -0.000000563 19 6 -0.000001739 -0.000002786 -0.000000571 20 6 -0.000001092 -0.000000712 -0.000000480 21 6 -0.000001216 -0.000000892 -0.000000599 22 6 -0.000001713 -0.000001449 -0.000000672 23 6 -0.000001782 -0.000001886 -0.000000800 24 6 -0.000001618 -0.000001654 -0.000000877 25 6 -0.000001399 -0.000001038 -0.000000685 26 6 0.000000681 0.000000666 0.000000276 27 6 0.000000442 0.000000418 0.000000237 28 6 0.000000732 0.000000700 0.000000321 29 6 0.000001193 0.000001252 0.000000452 30 6 0.000001282 0.000001562 0.000000574 31 6 0.000001017 0.000001288 0.000000484 32 1 0.000001742 -0.000001563 0.000001057 33 1 0.000001953 0.000000560 0.000000987 34 1 -0.000000264 -0.000000298 -0.000000157 35 1 0.000000233 0.000001434 -0.000000004 36 1 -0.000000768 0.000000531 -0.000000425 37 1 -0.000001026 -0.000000625 -0.000000490 38 1 -0.000001584 -0.000001715 -0.000000644 39 1 -0.000001752 -0.000002024 -0.000000785 40 1 -0.000001242 -0.000000895 -0.000000570 41 1 0.000000094 0.000000040 0.000000052 42 1 0.000001335 0.000001473 0.000000569 43 1 0.000001638 0.000001975 0.000000706 44 1 0.000001040 0.000000643 0.000000504 45 1 0.000000608 -0.000000128 0.000000293 46 1 -0.000000877 0.000000770 -0.000000538 47 1 -0.000000843 0.000001579 -0.000000594 48 1 -0.000000393 0.000001425 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002988 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000069 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= 6.87D-11 DEPred=-7.05D-12 R=-9.74D+00 Trust test=-9.74D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00110 0.00185 0.00282 0.00355 0.00693 Eigenvalues --- 0.00871 0.01136 0.01375 0.01691 0.01760 Eigenvalues --- 0.01835 0.01879 0.01947 0.02110 0.02123 Eigenvalues --- 0.02183 0.02191 0.02220 0.02229 0.02231 Eigenvalues --- 0.02247 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02299 0.02314 0.02318 0.02330 0.02414 Eigenvalues --- 0.02508 0.02611 0.02746 0.03747 0.04594 Eigenvalues --- 0.04929 0.05007 0.05374 0.05484 0.05611 Eigenvalues --- 0.05702 0.05982 0.06487 0.06750 0.07225 Eigenvalues --- 0.07553 0.08194 0.08290 0.09548 0.12794 Eigenvalues --- 0.15493 0.15647 0.15772 0.15928 0.15994 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16024 0.16039 0.16337 0.16658 0.17175 Eigenvalues --- 0.19144 0.19548 0.20973 0.22042 0.22271 Eigenvalues --- 0.22716 0.22974 0.23102 0.23775 0.24221 Eigenvalues --- 0.24367 0.24603 0.24885 0.24991 0.24998 Eigenvalues --- 0.25556 0.25740 0.25933 0.26047 0.27793 Eigenvalues --- 0.29563 0.29812 0.30566 0.31217 0.32171 Eigenvalues --- 0.33562 0.34629 0.34677 0.34995 0.35039 Eigenvalues --- 0.35118 0.35225 0.35416 0.35841 0.35951 Eigenvalues --- 0.35992 0.36008 0.36022 0.36036 0.36184 Eigenvalues --- 0.36443 0.36493 0.36579 0.37084 0.38588 Eigenvalues --- 0.39199 0.40657 0.41761 0.42613 0.42905 Eigenvalues --- 0.43511 0.44242 0.46113 0.46334 0.47089 Eigenvalues --- 0.47265 0.47598 0.47979 0.48307 0.48439 Eigenvalues --- 0.48837 0.50289 0.51494 0.52794 0.53105 Eigenvalues --- 0.53254 0.54076 0.55243 0.56191 0.61492 Eigenvalues --- 0.64758 0.69125 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.05736638D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23612 0.76388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 0.00000 1.88177 A17 1.88237 0.00000 -0.00000 0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 0.00000 2.09088 A55 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 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0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.103659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900795 8.090852 6.694014 2 9 0 -1.723574 11.016843 3.033700 3 9 0 2.311089 9.211227 -0.086307 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081527 11.278827 4.989413 6 7 0 2.355149 11.067809 5.378252 7 7 0 2.183450 13.004710 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564418 4.011006 12.041778 10 6 0 2.971840 12.129532 4.897520 11 6 0 1.001220 12.430689 4.301012 12 6 0 0.044775 10.309822 5.235366 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309444 4.388235 15 6 0 -1.246126 7.079329 3.480131 16 6 0 -1.420543 7.885673 5.816485 17 6 0 -2.169504 7.369011 8.064577 18 6 0 -0.874056 7.026978 7.792591 19 6 0 2.813717 4.524061 11.323207 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191054 6.311976 10.084735 22 6 0 0.701830 5.700199 10.942722 23 6 0 1.886968 5.155118 10.439302 24 6 0 2.162978 5.231873 9.071950 25 6 0 1.260669 5.843320 8.221573 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216695 9.193195 1.985003 28 6 0 1.305868 9.653688 0.684414 29 6 0 0.399080 10.549144 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255740 32 1 0 4.028197 12.281060 5.043844 33 1 0 0.073635 12.798905 3.895181 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084131 8.959721 4.117377 36 1 0 -2.727613 7.220872 8.972585 37 1 0 -1.093642 6.747470 10.489827 38 1 0 0.493904 5.647082 12.001429 39 1 0 3.079459 4.810931 8.684746 40 1 0 1.467142 5.898099 7.163146 41 1 0 1.944561 8.498207 2.371687 42 1 0 0.505971 10.884638 -0.871751 43 1 0 -1.366775 11.708194 0.598866 44 1 0 -0.910056 10.827569 5.197702 45 1 0 0.190131 9.913123 6.237514 46 1 0 -0.388012 6.452609 3.714427 47 1 0 -2.155305 6.497319 3.620380 48 1 0 -1.183255 7.378026 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378452 3.429583 5.616914 3.004802 0.000000 6 N 6.182108 4.704838 5.771502 3.121707 1.348271 7 N 7.489346 4.542715 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404594 2.810610 4.514176 9 N 9.329668 12.577364 13.255322 9.032117 10.426975 10 C 7.350249 5.172892 5.813056 4.229627 2.074951 11 C 6.307644 3.321076 5.597255 4.117203 1.344296 12 C 3.965837 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006192 5.942432 18 C 2.538971 6.267995 8.774573 4.116115 5.455303 19 C 8.173560 11.465565 12.345006 8.002624 9.420419 20 C 3.976234 7.543412 9.508922 4.793166 6.229243 21 C 4.690851 8.614029 10.868140 6.119340 7.228511 22 C 6.061819 9.833714 11.685739 6.999556 8.167444 23 C 6.750437 10.111320 11.288062 6.793366 8.237101 24 C 6.282527 9.221260 9.986535 5.628548 7.375791 25 C 4.970173 7.911074 9.025910 4.496454 6.326428 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924648 4.942609 30 C 6.820058 2.344409 3.600930 4.776706 4.389521 31 C 5.518318 1.357313 4.053500 3.666056 3.355979 32 H 8.263887 6.222683 6.220191 4.910165 3.112923 33 H 6.232694 2.673547 5.807743 4.648883 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063910 6.844137 37 H 4.413466 8.614999 11.380550 6.625199 7.451115 38 H 6.757563 10.685117 12.732582 8.021480 9.012781 39 H 7.105233 9.670409 9.842986 5.803603 7.712386 40 H 4.909901 7.309893 8.015212 3.633674 5.816016 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251842 2.556107 4.497887 5.740971 5.045339 44 H 3.700218 2.319600 6.396021 3.345315 2.052662 45 H 3.617028 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804097 5.416706 2.555040 5.203606 47 H 3.541514 4.577847 6.407300 3.897240 5.934151 48 H 4.647021 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780766 11.995489 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830606 0.000000 11 C 2.202501 1.316399 5.756768 11.720943 2.080831 12 C 2.435732 3.585620 3.288214 9.919184 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135664 10.288719 6.730883 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431946 8.090097 2.300827 7.744171 7.689358 18 C 5.708337 7.603123 1.376160 6.844832 7.014870 19 C 8.852877 11.076982 6.466732 1.158931 9.957793 20 C 6.183377 8.269088 2.455417 5.378752 7.478786 21 C 7.159056 9.206759 3.726276 4.819549 8.411602 22 C 7.906202 10.033713 4.865291 3.500815 9.112284 23 C 7.797008 10.015904 5.071484 2.586650 8.973892 24 C 6.909305 9.160122 4.230315 3.503487 8.102951 25 C 6.047947 8.252731 2.851618 4.822717 7.313952 26 C 3.660012 4.168027 4.416993 11.331583 4.287134 27 C 4.040346 4.525595 5.179528 11.554463 4.492812 28 C 5.013267 4.953492 6.521647 12.881406 5.162899 29 C 5.607319 5.082423 7.185223 13.935879 5.627321 30 C 5.335912 4.756031 6.661274 13.759928 5.457777 31 C 4.413722 4.287572 5.338181 12.519256 4.809560 32 H 2.093536 2.144024 6.855703 10.843429 1.077154 33 H 3.225135 2.145373 6.092410 12.481177 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317966 8.950332 3.339809 7.701483 8.554815 37 H 7.529123 9.441250 4.069138 5.620881 8.761771 38 H 8.758710 10.837808 5.823074 3.479429 9.931155 39 H 7.113794 9.371653 4.865503 3.484928 8.241152 40 H 5.540785 7.723224 2.495555 5.635666 6.799112 41 H 3.976288 4.878664 4.934906 10.782836 4.541107 42 H 6.520394 5.769588 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645941 6.122052 44 H 3.279005 3.905812 3.767053 10.645554 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800783 46 H 5.620793 7.057152 2.928843 9.535612 6.701922 47 H 6.657603 7.844540 3.443107 10.479357 7.722727 48 H 5.898799 6.796931 4.135813 11.232179 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059639 4.642826 4.775277 3.903996 4.685476 18 C 6.701334 4.261539 4.243359 3.657516 4.328798 19 C 10.728986 8.843296 8.894509 8.885684 9.193779 20 C 7.539328 5.241584 5.256565 4.914256 5.440703 21 C 8.503624 6.289258 6.503712 6.129128 6.732221 22 C 9.460520 7.365749 7.566234 7.320385 7.834972 23 C 9.560182 7.552853 7.595950 7.511333 7.870764 24 C 8.714040 6.707587 6.562471 6.562979 6.804670 25 C 7.670173 5.508672 5.308909 5.204922 5.503909 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577776 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929060 5.585208 5.825826 4.937391 5.690509 37 H 8.659611 6.449473 6.798048 6.300346 7.019204 38 H 10.274781 8.229366 8.528028 8.252157 8.814282 39 H 9.033101 7.165566 6.900365 7.033040 7.137530 40 H 7.147281 5.020235 4.586412 4.572748 4.724587 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727868 10.277350 6.743692 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825089 8.127481 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440326 7.717163 32 H 7.043093 8.465491 7.693703 10.053676 7.990196 33 H 5.483050 7.204116 7.028732 11.452365 8.019251 34 H 2.498466 4.243900 3.233193 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871968 4.619208 2.667281 3.396724 40 H 3.755351 4.025091 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946313 10.596233 43 H 6.468239 8.672354 8.596873 13.568337 9.808873 44 H 3.049302 4.665491 4.602091 9.545811 5.747070 45 H 2.623374 3.921548 3.446823 7.860628 4.308938 46 H 2.745622 4.789291 4.146994 8.477258 5.020542 47 H 2.700052 4.528900 4.396531 9.376485 5.559690 48 H 3.427317 5.715037 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012200 9.055099 9.015265 7.911961 6.700154 27 C 8.711420 9.628439 9.393110 8.173882 7.079436 28 C 10.088303 11.010351 10.757911 9.520392 8.445693 29 C 10.817762 11.836889 11.713371 10.535972 9.383829 30 C 10.270431 11.383242 11.420369 10.341299 9.107800 31 C 8.912956 10.044799 10.136569 9.106825 7.846107 32 H 8.879336 9.442944 9.191021 8.330409 7.694262 33 H 8.969999 10.022679 10.224538 9.403418 8.276889 34 H 5.160750 6.037927 5.861529 4.729840 3.552043 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914979 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101421 8.733039 7.457223 6.460441 42 H 11.892841 12.903431 12.754390 11.557535 10.424634 43 H 10.976484 12.139624 12.262293 11.233657 9.970249 44 H 6.692580 7.867233 8.214281 7.467607 6.220819 45 H 5.283434 6.336367 6.570608 5.817238 4.652509 46 H 6.374903 7.348613 7.216853 6.058119 4.837742 47 H 6.758736 7.900336 8.039849 7.068843 5.767805 48 H 7.786845 8.873842 8.856174 7.736183 6.466001 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329215 33 H 3.348081 4.237512 4.660452 4.382061 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262804 9.533171 9.935401 9.105493 37 H 8.309231 9.146107 10.504755 11.118322 10.448023 38 H 10.029815 10.650171 12.032748 12.826660 12.324542 39 H 8.139317 8.219531 9.518574 10.628891 10.573993 40 H 5.883808 6.142764 7.490289 8.483722 8.304186 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310288 8.046209 5.279226 5.197183 37 H 9.072873 9.301214 9.026171 5.700336 6.817862 38 H 10.971872 10.242503 10.818339 7.063399 8.931860 39 H 9.411361 8.364155 9.786861 4.994560 8.045867 40 H 7.099407 7.196709 7.761609 2.741961 5.591223 41 H 3.357700 5.078576 4.931268 3.150424 4.414838 42 H 3.376614 7.024979 5.155091 6.903201 5.941829 43 H 2.128704 7.013681 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351664 7.432435 6.365631 2.576279 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513065 48 H 3.200020 7.616005 5.752998 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279473 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843074 10.147179 7.398561 5.472345 42 H 10.990459 12.196736 13.897874 11.612037 9.505208 43 H 9.597245 11.068627 13.046749 11.520534 9.212929 44 H 5.528248 6.684871 8.665982 8.017209 5.814956 45 H 4.821002 5.454503 7.177333 6.353702 4.313695 46 H 5.806219 6.818424 8.372637 6.278737 3.955090 47 H 5.431129 6.955502 8.830810 7.476260 5.102193 48 H 6.719076 8.079680 9.865094 7.988519 5.618489 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648969 4.321501 47 H 4.729872 6.819838 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245233523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846962776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000015 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2566 2455. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 0.000001155 -0.000000220 2 9 0.000001242 0.000001520 0.000000523 3 9 0.000000549 0.000000451 0.000000246 4 8 -0.000000023 -0.000000146 -0.000000036 5 7 0.000001150 -0.000000164 0.000000672 6 7 0.000001277 -0.000000957 0.000000752 7 7 0.000002024 -0.000000627 0.000001210 8 7 -0.000000515 0.000000080 -0.000000326 9 7 -0.000002309 -0.000003088 -0.000000953 10 6 0.000001653 -0.000000980 0.000000938 11 6 0.000001913 0.000000052 0.000000942 12 6 0.000000811 0.000000154 0.000000409 13 6 0.000000303 0.000000410 0.000000135 14 6 -0.000000034 0.000000993 -0.000000125 15 6 -0.000000591 0.000001203 -0.000000418 16 6 -0.000000420 0.000000769 -0.000000307 17 6 -0.000000616 0.000000506 -0.000000406 18 6 -0.000000834 -0.000000039 -0.000000282 19 6 -0.000002049 -0.000002568 -0.000000859 20 6 -0.000001107 -0.000000668 -0.000000541 21 6 -0.000001204 -0.000000868 -0.000000619 22 6 -0.000001556 -0.000001477 -0.000000652 23 6 -0.000001726 -0.000001929 -0.000000767 24 6 -0.000001641 -0.000001719 -0.000000778 25 6 -0.000001369 -0.000001087 -0.000000591 26 6 0.000000603 0.000000737 0.000000260 27 6 0.000000451 0.000000439 0.000000210 28 6 0.000000711 0.000000730 0.000000297 29 6 0.000001129 0.000001273 0.000000506 30 6 0.000001309 0.000001532 0.000000591 31 6 0.000001046 0.000001277 0.000000423 32 1 0.000001716 -0.000001594 0.000001077 33 1 0.000002026 0.000000486 0.000001051 34 1 -0.000000290 -0.000000290 -0.000000111 35 1 0.000000257 0.000001425 0.000000012 36 1 -0.000000724 0.000000542 -0.000000465 37 1 -0.000000999 -0.000000575 -0.000000485 38 1 -0.000001570 -0.000001664 -0.000000674 39 1 -0.000001815 -0.000002053 -0.000000792 40 1 -0.000001259 -0.000000944 -0.000000606 41 1 0.000000123 0.000000016 0.000000067 42 1 0.000001338 0.000001467 0.000000582 43 1 0.000001656 0.000001955 0.000000709 44 1 0.000001057 0.000000635 0.000000509 45 1 0.000000606 -0.000000135 0.000000363 46 1 -0.000000860 0.000000749 -0.000000532 47 1 -0.000000843 0.000001586 -0.000000596 48 1 -0.000000395 0.000001429 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003088 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000022 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= -4.64D-11 DEPred=-3.10D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00230 0.00254 0.00342 0.00682 Eigenvalues --- 0.00855 0.01125 0.01356 0.01694 0.01737 Eigenvalues --- 0.01832 0.01872 0.01947 0.02110 0.02124 Eigenvalues --- 0.02182 0.02191 0.02221 0.02228 0.02233 Eigenvalues --- 0.02238 0.02256 0.02264 0.02270 0.02282 Eigenvalues --- 0.02300 0.02314 0.02316 0.02330 0.02416 Eigenvalues --- 0.02508 0.02612 0.02742 0.03740 0.04600 Eigenvalues --- 0.04750 0.05011 0.05368 0.05440 0.05608 Eigenvalues --- 0.05702 0.05975 0.06469 0.06741 0.07133 Eigenvalues --- 0.07583 0.08173 0.08275 0.09540 0.12788 Eigenvalues --- 0.15272 0.15580 0.15762 0.15917 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16006 Eigenvalues --- 0.16025 0.16041 0.16321 0.16624 0.17184 Eigenvalues --- 0.19120 0.19511 0.20758 0.22042 0.22240 Eigenvalues --- 0.22772 0.22889 0.23076 0.23718 0.24223 Eigenvalues --- 0.24353 0.24600 0.24867 0.24993 0.24999 Eigenvalues --- 0.25546 0.25652 0.25934 0.26081 0.27791 Eigenvalues --- 0.29534 0.29769 0.30558 0.31249 0.32168 Eigenvalues --- 0.33554 0.34617 0.34664 0.34993 0.35039 Eigenvalues --- 0.35116 0.35230 0.35415 0.35836 0.35950 Eigenvalues --- 0.35989 0.36003 0.36019 0.36037 0.36181 Eigenvalues --- 0.36449 0.36493 0.36584 0.37077 0.38458 Eigenvalues --- 0.39187 0.40652 0.41523 0.42410 0.42905 Eigenvalues --- 0.43459 0.44264 0.46117 0.46254 0.47069 Eigenvalues --- 0.47266 0.47601 0.47975 0.48299 0.48456 Eigenvalues --- 0.48834 0.50200 0.51333 0.52809 0.53102 Eigenvalues --- 0.53256 0.54081 0.55151 0.56193 0.61476 Eigenvalues --- 0.64497 0.68848 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.98552052D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79843 0.20157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.737526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090853 6.694014 2 9 0 -1.723574 11.016842 3.033700 3 9 0 2.311091 9.211230 -0.086306 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081526 11.278827 4.989413 6 7 0 2.355147 11.067811 5.378250 7 7 0 2.183446 13.004712 4.225260 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564416 4.011004 12.041778 10 6 0 2.971837 12.129534 4.897519 11 6 0 1.001216 12.430690 4.301014 12 6 0 0.044774 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252289 8.309443 4.388234 15 6 0 -1.246124 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369014 8.064577 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813716 4.524059 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191051 6.311983 10.084736 22 6 0 0.701833 5.700205 10.942723 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162974 5.231865 9.071949 25 6 0 1.260665 5.843312 8.221572 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305869 9.653690 0.684414 29 6 0 0.399081 10.549145 0.148835 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719155 10.539118 2.255740 32 1 0 4.028194 12.281063 5.043842 33 1 0 0.073631 12.798906 3.895184 34 1 0 1.028594 7.882520 5.322467 35 1 0 -2.084130 8.959719 4.117376 36 1 0 -2.727612 7.220875 8.972586 37 1 0 -1.093635 6.747483 10.489829 38 1 0 0.493910 5.647094 12.001431 39 1 0 3.079452 4.810916 8.684744 40 1 0 1.467136 5.898086 7.163144 41 1 0 1.944563 8.498208 2.371688 42 1 0 0.505972 10.884640 -0.871750 43 1 0 -1.366774 11.708194 0.598867 44 1 0 -0.910057 10.827567 5.197703 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388010 6.452608 3.714428 47 1 0 -2.155303 6.497318 3.620379 48 1 0 -1.183252 7.378024 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831682 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378448 3.429582 5.616913 3.004803 0.000000 6 N 6.182106 4.704836 5.771500 3.121707 1.348271 7 N 7.489342 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329668 12.577364 13.255323 9.032117 10.426977 10 C 7.350247 5.172890 5.813054 4.229628 2.074952 11 C 6.307640 3.321074 5.597256 4.117204 1.344296 12 C 3.965834 2.911060 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481898 5.006192 5.942429 18 C 2.538971 6.267993 8.774573 4.116115 5.455302 19 C 8.173560 11.465565 12.345007 8.002625 9.420421 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690851 8.614026 10.868139 6.119338 7.228506 22 C 6.061819 9.833711 11.685738 6.999554 8.167440 23 C 6.750437 10.111319 11.288063 6.793366 8.237102 24 C 6.282527 9.221262 9.986537 5.628550 7.375797 25 C 4.970173 7.911075 9.025913 4.496457 6.326434 26 C 5.198967 2.365698 3.614112 2.345787 2.878111 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389520 31 C 5.518316 1.357313 4.053500 3.666056 3.355978 32 H 8.263885 6.222681 6.220188 4.910166 3.112923 33 H 6.232689 2.673546 5.807745 4.648885 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119538 10.555262 6.063910 6.844133 37 H 4.413466 8.614993 11.380546 6.625195 7.451105 38 H 6.757563 10.685113 12.732580 8.021477 9.012775 39 H 7.105233 9.670412 9.842990 5.803607 7.712396 40 H 4.909900 7.309897 8.015217 3.633681 5.816027 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251840 2.556107 4.497887 5.740971 5.045337 44 H 3.700214 2.319600 6.396022 3.345315 2.052662 45 H 3.617026 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804098 5.416708 2.555040 5.203606 47 H 3.541517 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780770 11.995492 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830611 0.000000 11 C 2.202501 1.316399 5.756769 11.720945 2.080831 12 C 2.435732 3.585620 3.288214 9.919184 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886752 3.135663 10.288718 6.730883 16 C 4.957206 6.459513 1.300712 8.866631 6.176395 17 C 6.431945 8.090094 2.300827 7.744171 7.689356 18 C 5.708338 7.603123 1.376160 6.844832 7.014870 19 C 8.852880 11.076985 6.466732 1.158931 9.957798 20 C 6.183379 8.269089 2.455417 5.378752 7.478788 21 C 7.159052 9.206754 3.726275 4.819549 8.411598 22 C 7.906200 10.033709 4.865291 3.500815 9.112282 23 C 7.797011 10.015906 5.071484 2.586650 8.973895 24 C 6.909313 9.160130 4.230316 3.503487 8.102961 25 C 6.047955 8.252739 2.851618 4.822717 7.313961 26 C 3.660010 4.168026 4.416994 11.331583 4.287133 27 C 4.040344 4.525595 5.179528 11.554463 4.492811 28 C 5.013264 4.953492 6.521648 12.881407 5.162897 29 C 5.607316 5.082422 7.185223 13.935880 5.627318 30 C 5.335910 4.756029 6.661275 13.759928 5.457774 31 C 4.413720 4.287570 5.338181 12.519257 4.809557 32 H 2.093536 2.144024 6.855706 10.843435 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450932 5.364178 1.995170 8.158931 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317964 8.950328 3.339809 7.701483 8.554812 37 H 7.529115 9.441239 4.069137 5.620882 8.761761 38 H 8.758704 10.837801 5.823074 3.479429 9.931149 39 H 7.113807 9.371666 4.865504 3.484928 8.241166 40 H 5.540800 7.723237 2.495556 5.635667 6.799127 41 H 3.976287 4.878665 4.934907 10.782837 4.541106 42 H 6.520391 5.769586 8.253938 14.945238 6.396461 43 H 6.091412 5.237914 7.413481 14.645941 6.122049 44 H 3.279005 3.905812 3.767053 10.645553 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800784 46 H 5.620793 7.057153 2.928842 9.535610 6.701923 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898798 6.796931 4.135812 11.232178 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059635 4.642823 4.775276 3.903996 4.685477 18 C 6.701333 4.261537 4.243359 3.657516 4.328798 19 C 10.728988 8.843296 8.894509 8.885684 9.193778 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503618 6.289253 6.503710 6.129127 6.732221 22 C 9.460516 7.365745 7.566232 7.320385 7.834973 23 C 9.560184 7.552853 7.595950 7.511333 7.870764 24 C 8.714046 6.707591 6.562473 6.562979 6.804668 25 C 7.670179 5.508676 5.308911 5.204923 5.503907 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569939 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661542 2.620549 1.920116 2.501497 3.035403 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929055 5.585205 5.825825 4.937391 5.690510 37 H 8.659600 6.449465 6.798044 6.300345 7.019205 38 H 10.274774 8.229361 8.528025 8.252156 8.814282 39 H 9.033112 7.165572 6.900369 7.033041 7.137528 40 H 7.147292 5.020243 4.586417 4.572749 4.724584 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825088 8.127480 7.909770 12.699386 9.051039 31 C 4.495733 6.774633 6.558645 11.440326 7.717162 32 H 7.043093 8.465490 7.693704 10.053681 7.990198 33 H 5.483048 7.204111 7.028729 11.452366 8.019250 34 H 2.498466 4.243900 3.233193 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667282 3.396724 40 H 3.755352 4.025090 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672352 8.596873 13.568337 9.808872 44 H 3.049301 4.665487 4.602088 9.545811 5.747068 45 H 2.623374 3.921546 3.446822 7.860628 4.308937 46 H 2.745622 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528902 4.396531 9.376485 5.559690 48 H 3.427317 5.715039 5.377688 10.154604 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055097 9.015265 7.911964 6.700157 27 C 8.711418 9.628438 9.393110 8.173885 7.079439 28 C 10.088301 11.010349 10.757912 9.520394 8.445695 29 C 10.817760 11.836887 11.713371 10.535975 9.383831 30 C 10.270429 11.383240 11.420369 10.341301 9.107802 31 C 8.912953 10.044797 10.136569 9.106827 7.846109 32 H 8.879333 9.442942 9.191025 8.330420 7.694272 33 H 8.969993 10.022674 10.224538 9.403423 8.276894 34 H 5.160748 6.037925 5.861530 4.729842 3.552046 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914979 4.237331 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101420 8.733040 7.457225 6.460444 42 H 11.892839 12.903429 12.754391 11.557538 10.424637 43 H 10.976481 12.139622 12.262293 11.233659 9.970252 44 H 6.692575 7.867228 8.214280 7.467609 6.220821 45 H 5.283429 6.336363 6.570608 5.817242 4.652513 46 H 6.374903 7.348613 7.216851 6.058116 4.837739 47 H 6.758738 7.900338 8.039849 7.068840 5.767802 48 H 7.786845 8.873841 8.856173 7.736181 6.466000 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329212 33 H 3.348083 4.237515 4.660455 4.382063 3.515018 34 H 3.182845 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309226 9.146103 10.504752 11.118318 10.448018 38 H 10.029812 10.650169 12.032745 12.826658 12.324539 39 H 8.139321 8.219535 9.518578 10.628895 10.573996 40 H 5.883813 6.142769 7.490293 8.483727 8.304191 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756329 9.310287 8.046204 5.279225 5.197183 37 H 9.072868 9.301205 9.026160 5.700332 6.817861 38 H 10.971869 10.242497 10.818331 7.063397 8.931859 39 H 9.411365 8.364172 9.786870 4.994564 8.045868 40 H 7.099412 7.196725 7.761619 2.741967 5.591224 41 H 3.357700 5.078575 4.931270 3.150424 4.414837 42 H 3.376614 7.024975 5.155093 6.903201 5.941829 43 H 2.128704 7.013677 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351665 7.432435 6.365633 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200021 7.616004 5.753000 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147177 7.398566 5.472351 42 H 10.990459 12.196732 13.897871 11.612041 9.505213 43 H 9.597243 11.068622 13.046745 11.520537 9.212933 44 H 5.528243 6.684862 8.665976 8.017214 5.814962 45 H 4.820999 5.454494 7.177327 6.353708 4.313704 46 H 5.806220 6.818425 8.372637 6.278733 3.955085 47 H 5.431132 6.955506 8.830812 7.476256 5.102188 48 H 6.719077 8.079680 9.865094 7.988516 5.618486 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245701460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847430700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000003 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3125 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3333 2866. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000001102 -0.000000193 2 9 0.000001255 0.000001520 0.000000517 3 9 0.000000559 0.000000439 0.000000236 4 8 0.000000004 -0.000000145 -0.000000090 5 7 0.000000899 -0.000000063 0.000000562 6 7 0.000001516 -0.000001085 0.000000912 7 7 0.000001865 -0.000000840 0.000001276 8 7 -0.000000334 0.000000029 -0.000000258 9 7 -0.000002273 -0.000003104 -0.000000923 10 6 0.000001635 -0.000000781 0.000000820 11 6 0.000002111 0.000000266 0.000000859 12 6 0.000000739 0.000000055 0.000000404 13 6 0.000000311 0.000000411 0.000000142 14 6 0.000000012 0.000000983 -0.000000126 15 6 -0.000000606 0.000001211 -0.000000428 16 6 -0.000000671 0.000000903 -0.000000427 17 6 -0.000000534 0.000000495 -0.000000498 18 6 -0.000000980 -0.000000089 -0.000000005 19 6 -0.000001950 -0.000002642 -0.000000761 20 6 -0.000001114 -0.000000646 -0.000000588 21 6 -0.000001229 -0.000000876 -0.000000725 22 6 -0.000001715 -0.000001438 -0.000000615 23 6 -0.000001753 -0.000001905 -0.000000805 24 6 -0.000001599 -0.000001671 -0.000000920 25 6 -0.000001429 -0.000001028 -0.000000541 26 6 0.000000552 0.000000785 0.000000256 27 6 0.000000474 0.000000426 0.000000190 28 6 0.000000678 0.000000765 0.000000276 29 6 0.000001103 0.000001278 0.000000531 30 6 0.000001337 0.000001508 0.000000611 31 6 0.000001039 0.000001303 0.000000376 32 1 0.000001696 -0.000001628 0.000001091 33 1 0.000002072 0.000000434 0.000001086 34 1 -0.000000307 -0.000000308 -0.000000059 35 1 0.000000261 0.000001429 0.000000017 36 1 -0.000000691 0.000000543 -0.000000515 37 1 -0.000000998 -0.000000616 -0.000000482 38 1 -0.000001573 -0.000001704 -0.000000649 39 1 -0.000001769 -0.000002041 -0.000000782 40 1 -0.000001226 -0.000000925 -0.000000622 41 1 0.000000139 -0.000000004 0.000000078 42 1 0.000001338 0.000001458 0.000000595 43 1 0.000001670 0.000001945 0.000000713 44 1 0.000001060 0.000000645 0.000000508 45 1 0.000000621 -0.000000147 0.000000417 46 1 -0.000000840 0.000000736 -0.000000527 47 1 -0.000000846 0.000001584 -0.000000591 48 1 -0.000000394 0.000001433 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000065 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= -2.68D-11 DEPred=-1.74D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00132 0.00178 0.00270 0.00352 0.00697 Eigenvalues --- 0.00863 0.01133 0.01365 0.01692 0.01754 Eigenvalues --- 0.01836 0.01875 0.01948 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02221 0.02229 0.02232 Eigenvalues --- 0.02245 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02299 0.02314 0.02318 0.02331 0.02415 Eigenvalues --- 0.02508 0.02612 0.02745 0.03747 0.04599 Eigenvalues --- 0.04901 0.05009 0.05377 0.05474 0.05609 Eigenvalues --- 0.05702 0.05977 0.06484 0.06743 0.07221 Eigenvalues --- 0.07563 0.08186 0.08297 0.09543 0.12790 Eigenvalues --- 0.15383 0.15619 0.15771 0.15923 0.15992 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16026 0.16047 0.16329 0.16660 0.17198 Eigenvalues --- 0.19143 0.19534 0.20917 0.22041 0.22273 Eigenvalues --- 0.22719 0.22960 0.23099 0.23760 0.24232 Eigenvalues --- 0.24428 0.24605 0.24897 0.24994 0.25003 Eigenvalues --- 0.25563 0.25763 0.25940 0.26044 0.27837 Eigenvalues --- 0.29568 0.29771 0.30572 0.31236 0.32179 Eigenvalues --- 0.33541 0.34623 0.34678 0.34993 0.35040 Eigenvalues --- 0.35114 0.35230 0.35418 0.35838 0.35951 Eigenvalues --- 0.35990 0.36012 0.36020 0.36041 0.36183 Eigenvalues --- 0.36463 0.36495 0.36590 0.37087 0.38548 Eigenvalues --- 0.39195 0.40684 0.41666 0.42556 0.42904 Eigenvalues --- 0.43450 0.44260 0.46121 0.46344 0.47178 Eigenvalues --- 0.47270 0.47607 0.47970 0.48295 0.48561 Eigenvalues --- 0.48853 0.50252 0.51526 0.52860 0.53154 Eigenvalues --- 0.53524 0.54171 0.55076 0.56198 0.61517 Eigenvalues --- 0.64437 0.68891 1.28802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.26433540D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29583 0.70417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 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0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.558329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090853 6.694014 2 9 0 -1.723573 11.016843 3.033700 3 9 0 2.311089 9.211228 -0.086307 4 8 0 1.182471 8.320956 4.470133 5 7 0 1.081527 11.278827 4.989413 6 7 0 2.355149 11.067811 5.378250 7 7 0 2.183447 13.004712 4.225258 8 7 0 -0.474354 7.323290 6.509527 9 7 0 3.564416 4.011003 12.041778 10 6 0 2.971838 12.129534 4.897518 11 6 0 1.001218 12.430690 4.301012 12 6 0 0.044775 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252289 8.309443 4.388235 15 6 0 -1.246125 7.079328 3.480131 16 6 0 -1.420542 7.885673 5.816485 17 6 0 -2.169504 7.369013 8.064577 18 6 0 -0.874056 7.026978 7.792591 19 6 0 2.813716 4.524059 11.323207 20 6 0 0.071480 6.388578 8.713489 21 6 0 -0.191054 6.311978 10.084735 22 6 0 0.701830 5.700200 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162977 5.231870 9.071950 25 6 0 1.260667 5.843317 8.221573 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193195 1.985003 28 6 0 1.305868 9.653688 0.684414 29 6 0 0.399080 10.549144 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719155 10.539118 2.255740 32 1 0 4.028195 12.281063 5.043841 33 1 0 0.073632 12.798905 3.895182 34 1 0 1.028594 7.882520 5.322468 35 1 0 -2.084130 8.959720 4.117377 36 1 0 -2.727613 7.220874 8.972585 37 1 0 -1.093640 6.747474 10.489828 38 1 0 0.493906 5.647084 12.001430 39 1 0 3.079457 4.810926 8.684746 40 1 0 1.467140 5.898096 7.163146 41 1 0 1.944562 8.498207 2.371687 42 1 0 0.505971 10.884639 -0.871750 43 1 0 -1.366775 11.708194 0.598867 44 1 0 -0.910056 10.827568 5.197703 45 1 0 0.190133 9.913122 6.237514 46 1 0 -0.388011 6.452608 3.714428 47 1 0 -2.155303 6.497319 3.620380 48 1 0 -1.183253 7.378025 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378450 3.429582 5.616914 3.004803 0.000000 6 N 6.182107 4.704836 5.771501 3.121708 1.348271 7 N 7.489344 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514176 9 N 9.329668 12.577364 13.255324 9.032118 10.426977 10 C 7.350248 5.172890 5.813055 4.229628 2.074952 11 C 6.307641 3.321074 5.597256 4.117204 1.344296 12 C 3.965836 2.911060 5.887555 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991401 5.469758 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962738 4.296265 17 C 1.712975 6.230188 9.481898 5.006192 5.942431 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173560 11.465565 12.345008 8.002625 9.420421 20 C 3.976234 7.543411 9.508923 4.793167 6.229243 21 C 4.690851 8.614028 10.868140 6.119340 7.228511 22 C 6.061819 9.833713 11.685740 6.999556 8.167444 23 C 6.750437 10.111320 11.288063 6.793366 8.237103 24 C 6.282527 9.221261 9.986536 5.628549 7.375794 25 C 4.970173 7.911074 9.025912 4.496455 6.326430 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389520 31 C 5.518317 1.357313 4.053500 3.666056 3.355978 32 H 8.263886 6.222681 6.220189 4.910166 3.112923 33 H 6.232690 2.673546 5.807745 4.648884 2.126929 34 H 4.167090 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087049 3.347110 4.019961 36 H 2.445147 7.119539 10.555262 6.063911 6.844135 37 H 4.413466 8.614997 11.380550 6.625198 7.451113 38 H 6.757563 10.685116 12.732583 8.021480 9.012780 39 H 7.105233 9.670410 9.842988 5.803604 7.712390 40 H 4.909900 7.309894 8.015214 3.633676 5.816020 41 H 6.505838 4.498556 2.585435 2.239571 3.915248 42 H 8.755117 4.498987 2.583733 5.963711 5.902532 43 H 7.251840 2.556107 4.497887 5.740971 5.045337 44 H 3.700215 2.319600 6.396022 3.345315 2.052662 45 H 3.617027 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804098 5.416707 2.555040 5.203606 47 H 3.541516 4.577847 6.407301 3.897240 5.934151 48 H 4.647021 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780770 11.995493 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830611 0.000000 11 C 2.202501 1.316399 5.756769 11.720945 2.080831 12 C 2.435732 3.585620 3.288214 9.919184 3.463119 13 C 3.210725 4.413598 2.959807 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135663 10.288718 6.730883 16 C 4.957206 6.459513 1.300712 8.866631 6.176396 17 C 6.431947 8.090096 2.300827 7.744171 7.689358 18 C 5.708339 7.603124 1.376160 6.844832 7.014872 19 C 8.852881 11.076985 6.466732 1.158931 9.957798 20 C 6.183379 8.269090 2.455416 5.378752 7.478789 21 C 7.159057 9.206759 3.726275 4.819549 8.411603 22 C 7.906204 10.033713 4.865291 3.500815 9.112287 23 C 7.797012 10.015907 5.071484 2.586650 8.973896 24 C 6.909310 9.160126 4.230315 3.503488 8.102957 25 C 6.047951 8.252735 2.851617 4.822717 7.313957 26 C 3.660011 4.168026 4.416994 11.331584 4.287133 27 C 4.040344 4.525595 5.179529 11.554464 4.492811 28 C 5.013265 4.953492 6.521648 12.881407 5.162898 29 C 5.607317 5.082422 7.185223 13.935880 5.627318 30 C 5.335910 4.756029 6.661275 13.759929 5.457774 31 C 4.413720 4.287570 5.338181 12.519257 4.809558 32 H 2.093536 2.144024 6.855706 10.843435 1.077154 33 H 3.225135 2.145373 6.092409 12.481178 3.138842 34 H 3.450932 5.364177 1.995170 8.158932 4.689766 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317966 8.950330 3.339808 7.701483 8.554815 37 H 7.529123 9.441248 4.069137 5.620882 8.761770 38 H 8.758711 10.837808 5.823074 3.479429 9.931156 39 H 7.113800 9.371659 4.865503 3.484929 8.241159 40 H 5.540791 7.723229 2.495555 5.635667 6.799118 41 H 3.976288 4.878665 4.934907 10.782837 4.541107 42 H 6.520392 5.769586 8.253938 14.945239 6.396461 43 H 6.091412 5.237914 7.413481 14.645942 6.122049 44 H 3.279005 3.905812 3.767052 10.645553 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800784 46 H 5.620794 7.057153 2.928842 9.535610 6.701923 47 H 6.657604 7.844540 3.443107 10.479356 7.722727 48 H 5.898799 6.796931 4.135813 11.232178 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059637 4.642824 4.775277 3.903996 4.685477 18 C 6.701334 4.261538 4.243360 3.657516 4.328798 19 C 10.728989 8.843296 8.894509 8.885684 9.193778 20 C 7.539329 5.241583 5.256565 4.914256 5.440703 21 C 8.503623 6.289256 6.503712 6.129128 6.732221 22 C 9.460520 7.365748 7.566234 7.320385 7.834972 23 C 9.560184 7.552854 7.595950 7.511333 7.870764 24 C 8.714043 6.707588 6.562471 6.562979 6.804669 25 C 7.670176 5.508673 5.308910 5.204922 5.503908 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404095 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707062 5.884522 34 H 4.661542 2.620549 1.920116 2.501497 3.035403 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929057 5.585207 5.825826 4.937391 5.690509 37 H 8.659608 6.449471 6.798048 6.300346 7.019204 38 H 10.274780 8.229365 8.528028 8.252157 8.814282 39 H 9.033106 7.165568 6.900366 7.033040 7.137529 40 H 7.147285 5.020237 4.586414 4.572748 4.724586 41 H 4.480694 3.884816 2.719075 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792106 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727868 10.277351 6.743692 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471409 7.885294 11.906748 8.755039 29 C 6.521302 8.908976 8.511965 12.922799 9.527379 30 C 5.825088 8.127480 7.909771 12.699386 9.051040 31 C 4.495733 6.774634 6.558646 11.440327 7.717163 32 H 7.043094 8.465492 7.693705 10.053682 7.990199 33 H 5.483048 7.204113 7.028730 11.452367 8.019250 34 H 2.498466 4.243900 3.233194 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871968 4.619208 2.667282 3.396724 40 H 3.755351 4.025091 2.674280 4.583379 2.142896 41 H 4.854458 7.114044 6.284531 9.832548 6.940996 42 H 7.578770 9.968738 9.584197 13.946314 10.596233 43 H 6.468238 8.672353 8.596873 13.568338 9.808873 44 H 3.049301 4.665488 4.602089 9.545811 5.747068 45 H 2.623374 3.921548 3.446823 7.860628 4.308938 46 H 2.745622 4.789292 4.146994 8.477257 5.020541 47 H 2.700052 4.528901 4.396531 9.376484 5.559689 48 H 3.427317 5.715038 5.377688 10.154604 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012200 9.055099 9.015265 7.911962 6.700155 27 C 8.711420 9.628439 9.393111 8.173884 7.079437 28 C 10.088303 11.010351 10.757912 9.520393 8.445694 29 C 10.817762 11.836889 11.713372 10.535974 9.383830 30 C 10.270431 11.383242 11.420369 10.341300 9.107800 31 C 8.912955 10.044799 10.136569 9.106826 7.846107 32 H 8.879338 9.442947 9.191026 8.330415 7.694268 33 H 8.969997 10.022678 10.224539 9.403420 8.276890 34 H 5.160750 6.037927 5.861530 4.729840 3.552045 35 H 6.797326 8.060483 8.379222 7.515489 6.143620 36 H 2.914979 4.237330 5.264310 5.280519 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101422 8.733040 7.457224 6.460443 42 H 11.892840 12.903431 12.754391 11.557536 10.424636 43 H 10.976483 12.139624 12.262293 11.233658 9.970250 44 H 6.692578 7.867231 8.214280 7.467607 6.220818 45 H 5.283432 6.336366 6.570608 5.817239 4.652510 46 H 6.374903 7.348613 7.216851 6.058117 4.837740 47 H 6.758737 7.900336 8.039849 7.068842 5.767803 48 H 7.786844 8.873841 8.856173 7.736182 6.466000 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176480 5.772241 6.334912 6.329213 33 H 3.348082 4.237514 4.660454 4.382062 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309230 9.146107 10.504755 11.118321 10.448021 38 H 10.029815 10.650171 12.032748 12.826660 12.324542 39 H 8.139318 8.219533 9.518575 10.628893 10.573994 40 H 5.883809 6.142766 7.490291 8.483724 8.304188 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756329 9.310289 8.046206 5.279226 5.197182 37 H 9.072872 9.301214 9.026168 5.700336 6.817862 38 H 10.971872 10.242505 10.818337 7.063399 8.931860 39 H 9.411363 8.364164 9.786864 4.994561 8.045867 40 H 7.099408 7.196716 7.761612 2.741963 5.591223 41 H 3.357700 5.078576 4.931270 3.150424 4.414837 42 H 3.376613 7.024976 5.155093 6.903201 5.941829 43 H 2.128704 7.013678 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351665 7.432435 6.365632 2.576278 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513065 48 H 3.200021 7.616004 5.752999 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279473 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843074 10.147180 7.398563 5.472348 42 H 10.990459 12.196736 13.897874 11.612039 9.505210 43 H 9.597243 11.068625 13.046748 11.520535 9.212930 44 H 5.528244 6.684868 8.665980 8.017210 5.814957 45 H 4.821001 5.454501 7.177331 6.353703 4.313697 46 H 5.806220 6.818424 8.372637 6.278735 3.955088 47 H 5.431130 6.955503 8.830810 7.476258 5.102191 48 H 6.719076 8.079680 9.865093 7.988517 5.618488 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187559 4.648968 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707069 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245103246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846832490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000003 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2402 2194. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2908 896. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000001181 -0.000000249 2 9 0.000001239 0.000001522 0.000000522 3 9 0.000000545 0.000000456 0.000000247 4 8 -0.000000054 -0.000000148 0.000000000 5 7 0.000001281 -0.000000220 0.000000714 6 7 0.000001129 -0.000000883 0.000000675 7 7 0.000002109 -0.000000484 0.000001147 8 7 -0.000000603 0.000000123 -0.000000372 9 7 -0.000002301 -0.000003092 -0.000000945 10 6 0.000001668 -0.000001116 0.000001018 11 6 0.000001795 -0.000000090 0.000001013 12 6 0.000000854 0.000000209 0.000000431 13 6 0.000000317 0.000000432 0.000000128 14 6 -0.000000049 0.000000986 -0.000000109 15 6 -0.000000576 0.000001198 -0.000000415 16 6 -0.000000286 0.000000683 -0.000000179 17 6 -0.000000657 0.000000514 -0.000000389 18 6 -0.000000749 -0.000000012 -0.000000457 19 6 -0.000002267 -0.000002420 -0.000001066 20 6 -0.000001082 -0.000000683 -0.000000543 21 6 -0.000001171 -0.000000898 -0.000000518 22 6 -0.000001371 -0.000001562 -0.000000705 23 6 -0.000001676 -0.000001962 -0.000000705 24 6 -0.000001678 -0.000001734 -0.000000587 25 6 -0.000001296 -0.000001131 -0.000000607 26 6 0.000000636 0.000000707 0.000000256 27 6 0.000000431 0.000000447 0.000000225 28 6 0.000000718 0.000000713 0.000000326 29 6 0.000001150 0.000001268 0.000000485 30 6 0.000001299 0.000001544 0.000000576 31 6 0.000001055 0.000001249 0.000000470 32 1 0.000001744 -0.000001573 0.000001069 33 1 0.000001997 0.000000515 0.000001026 34 1 -0.000000281 -0.000000275 -0.000000146 35 1 0.000000254 0.000001423 0.000000006 36 1 -0.000000755 0.000000535 -0.000000417 37 1 -0.000001027 -0.000000564 -0.000000488 38 1 -0.000001582 -0.000001653 -0.000000731 39 1 -0.000001864 -0.000002021 -0.000000793 40 1 -0.000001275 -0.000000935 -0.000000586 41 1 0.000000107 0.000000031 0.000000055 42 1 0.000001338 0.000001470 0.000000575 43 1 0.000001646 0.000001966 0.000000702 44 1 0.000001063 0.000000628 0.000000512 45 1 0.000000597 -0.000000115 0.000000306 46 1 -0.000000880 0.000000762 -0.000000538 47 1 -0.000000841 0.000001584 -0.000000600 48 1 -0.000000395 0.000001426 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000028 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= 2.14D-11 DEPred=-3.56D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 8.89D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00226 0.00249 0.00347 0.00683 Eigenvalues --- 0.00855 0.01125 0.01356 0.01694 0.01739 Eigenvalues --- 0.01833 0.01872 0.01947 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02220 0.02229 0.02233 Eigenvalues --- 0.02239 0.02256 0.02264 0.02270 0.02282 Eigenvalues --- 0.02300 0.02314 0.02316 0.02331 0.02415 Eigenvalues --- 0.02509 0.02612 0.02744 0.03742 0.04601 Eigenvalues --- 0.04784 0.05012 0.05362 0.05454 0.05607 Eigenvalues --- 0.05702 0.05975 0.06471 0.06742 0.07188 Eigenvalues --- 0.07573 0.08181 0.08284 0.09539 0.12788 Eigenvalues --- 0.15275 0.15583 0.15760 0.15917 0.15993 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16046 0.16309 0.16623 0.17186 Eigenvalues --- 0.19118 0.19504 0.20756 0.22043 0.22257 Eigenvalues --- 0.22777 0.22915 0.23087 0.23718 0.24218 Eigenvalues --- 0.24370 0.24604 0.24869 0.24991 0.24998 Eigenvalues --- 0.25560 0.25671 0.25936 0.26076 0.27798 Eigenvalues --- 0.29568 0.29773 0.30584 0.31255 0.32172 Eigenvalues --- 0.33556 0.34625 0.34666 0.34993 0.35039 Eigenvalues --- 0.35118 0.35228 0.35416 0.35839 0.35950 Eigenvalues --- 0.35991 0.36002 0.36019 0.36039 0.36179 Eigenvalues --- 0.36447 0.36496 0.36582 0.37090 0.38578 Eigenvalues --- 0.39181 0.40643 0.41476 0.42367 0.42906 Eigenvalues --- 0.43522 0.44283 0.46120 0.46387 0.47079 Eigenvalues --- 0.47267 0.47603 0.47981 0.48307 0.48511 Eigenvalues --- 0.48834 0.50278 0.51290 0.52806 0.53179 Eigenvalues --- 0.53282 0.54098 0.55067 0.56199 0.61558 Eigenvalues --- 0.64513 0.68940 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.13601205D-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= 1.55685917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 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2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89672 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 -0.00000 -0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.767828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090857 6.694013 2 9 0 -1.723577 11.016836 3.033699 3 9 0 2.311099 9.211242 -0.086303 4 8 0 1.182474 8.320957 4.470134 5 7 0 1.081519 11.278829 4.989415 6 7 0 2.355142 11.067816 5.378250 7 7 0 2.183433 13.004719 4.225264 8 7 0 -0.474353 7.323283 6.509523 9 7 0 3.564411 4.010996 12.041778 10 6 0 2.971827 12.129542 4.897521 11 6 0 1.001205 12.430693 4.301018 12 6 0 0.044771 10.309819 5.235367 13 6 0 0.064246 9.133172 4.230340 14 6 0 -1.252287 8.309438 4.388231 15 6 0 -1.246117 7.079322 3.480128 16 6 0 -1.420540 7.885668 5.816482 17 6 0 -2.169499 7.369019 8.064577 18 6 0 -0.874053 7.026978 7.792589 19 6 0 2.813712 4.524053 11.323207 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191036 6.312010 10.084739 22 6 0 0.701846 5.700230 10.942726 23 6 0 1.886965 5.155113 10.439302 24 6 0 2.162959 5.231833 9.071945 25 6 0 1.260651 5.843283 8.221567 26 6 0 0.183188 9.635530 2.803988 27 6 0 1.216701 9.193201 1.985004 28 6 0 1.305875 9.653697 0.684416 29 6 0 0.399084 10.549150 0.148836 30 6 0 -0.633364 11.001697 0.958256 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028184 12.281075 5.043844 33 1 0 0.073618 12.798906 3.895190 34 1 0 1.028597 7.882520 5.322467 35 1 0 -2.084129 8.959712 4.117372 36 1 0 -2.727607 7.220883 8.972587 37 1 0 -1.093608 6.747535 10.489834 38 1 0 0.493934 5.647140 12.001438 39 1 0 3.079425 4.810862 8.684737 40 1 0 1.467112 5.898036 7.163136 41 1 0 1.944569 8.498215 2.371689 42 1 0 0.505976 10.884647 -0.871747 43 1 0 -1.366776 11.708193 0.598867 44 1 0 -0.910062 10.827562 5.197704 45 1 0 0.190129 9.913119 6.237514 46 1 0 -0.388002 6.452604 3.714428 47 1 0 -2.155295 6.497311 3.620374 48 1 0 -1.183242 7.378019 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378439 3.429582 5.616912 3.004804 0.000000 6 N 6.182098 4.704835 5.771495 3.121708 1.348271 7 N 7.489331 4.542712 5.744248 4.795780 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514178 9 N 9.329667 12.577365 13.255327 9.032120 10.426983 10 C 7.350238 5.172888 5.813050 4.229630 2.074951 11 C 6.307628 3.321073 5.597256 4.117207 1.344296 12 C 3.965825 2.911060 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753692 3.991401 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962738 4.296264 17 C 1.712975 6.230181 9.481898 5.006190 5.942420 18 C 2.538971 6.267990 8.774574 4.116115 5.455299 19 C 8.173559 11.465565 12.345010 8.002627 9.420425 20 C 3.976234 7.543409 9.508923 4.793167 6.229242 21 C 4.690851 8.614014 10.868133 6.119329 7.228486 22 C 6.061819 9.833702 11.685734 6.999548 8.167425 23 C 6.750436 10.111319 11.288066 6.793368 8.237105 24 C 6.282526 9.221271 9.986548 5.628561 7.375820 25 C 4.970172 7.911084 9.025923 4.496469 6.326457 26 C 5.198964 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500249 4.068766 1.341734 4.015355 4.606995 29 C 7.731217 3.612043 2.345440 4.924648 4.942606 30 C 6.820053 2.344409 3.600930 4.776706 4.389518 31 C 5.518311 1.357313 4.053500 3.666055 3.355977 32 H 8.263877 6.222679 6.220182 4.910167 3.112923 33 H 6.232675 2.673546 5.807748 4.648887 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119532 10.555263 6.063908 6.844123 37 H 4.413466 8.614973 11.380534 6.625179 7.451068 38 H 6.757563 10.685099 12.732571 8.021466 9.012748 39 H 7.105232 9.670428 9.843008 5.803626 7.712433 40 H 4.909898 7.309915 8.015236 3.633707 5.816070 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902529 43 H 7.251835 2.556107 4.497887 5.740971 5.045336 44 H 3.700202 2.319601 6.396022 3.345315 2.052662 45 H 3.617017 3.891644 6.706848 2.577472 2.053653 46 H 4.227990 4.804099 5.416713 2.555040 5.203607 47 H 3.541526 4.577846 6.407304 3.897240 5.934151 48 H 4.647027 3.727070 4.682898 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675356 0.000000 9 N 9.780779 11.995501 7.608463 0.000000 10 C 1.318584 1.356256 6.129832 10.830621 0.000000 11 C 2.202501 1.316399 5.756770 11.720951 2.080831 12 C 2.435732 3.585620 3.288215 9.919186 3.463119 13 C 3.210724 4.413599 2.959808 9.975290 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135661 10.288715 6.730883 16 C 4.957206 6.459511 1.300712 8.866630 6.176395 17 C 6.431938 8.090084 2.300827 7.744170 7.689348 18 C 5.708336 7.603119 1.376160 6.844831 7.014868 19 C 8.852888 11.076992 6.466732 1.158931 9.957807 20 C 6.183380 8.269088 2.455417 5.378751 7.478789 21 C 7.159032 9.206732 3.726273 4.819548 8.411576 22 C 7.906184 10.033691 4.865289 3.500815 9.112265 23 C 7.797018 10.015911 5.071484 2.586650 8.973902 24 C 6.909342 9.160158 4.230317 3.503487 8.102992 25 C 6.047984 8.252765 2.851620 4.822716 7.313991 26 C 3.660008 4.168026 4.416994 11.331585 4.287131 27 C 4.040340 4.525595 5.179530 11.554466 4.492808 28 C 5.013260 4.953490 6.521649 12.881410 5.162893 29 C 5.607312 5.082419 7.185224 13.935882 5.627313 30 C 5.335906 4.756026 6.661275 13.759930 5.457770 31 C 4.413717 4.287569 5.338181 12.519258 4.809555 32 H 2.093536 2.144024 6.855709 10.843448 1.077154 33 H 3.225135 2.145373 6.092410 12.481182 3.138843 34 H 3.450933 5.364180 1.995171 8.158933 4.689768 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317956 8.950315 3.339809 7.701480 8.554802 37 H 7.529076 9.441196 4.069133 5.620882 8.761720 38 H 8.758677 10.837769 5.823072 3.479428 9.931119 39 H 7.113853 9.371712 4.865507 3.484928 8.241217 40 H 5.540851 7.723286 2.495561 5.635666 6.799180 41 H 3.976283 4.878666 4.934908 10.782840 4.541104 42 H 6.520386 5.769584 8.253939 14.945241 6.396456 43 H 6.091409 5.237912 7.413481 14.645943 6.122045 44 H 3.279005 3.905811 3.767052 10.645554 4.105402 45 H 2.599796 4.192899 2.687522 8.939257 3.800784 46 H 5.620794 7.057156 2.928838 9.535606 6.701925 47 H 6.657603 7.844540 3.443106 10.479353 7.722727 48 H 5.898796 6.796932 4.135810 11.232174 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059624 4.642815 4.775273 3.903996 4.685481 18 C 6.701329 4.261533 4.243357 3.657515 4.328798 19 C 10.728993 8.843298 8.894510 8.885684 9.193775 20 C 7.539326 5.241581 5.256564 4.914256 5.440702 21 C 8.503597 6.289236 6.503700 6.129125 6.732224 22 C 9.460499 7.365732 7.566225 7.320383 7.834974 23 C 9.560187 7.552854 7.595951 7.511333 7.870761 24 C 8.714069 6.707607 6.562483 6.562981 6.804662 25 C 7.670202 5.508693 5.308922 5.204925 5.503901 26 C 3.274628 2.526941 1.516902 2.515738 3.005708 27 C 3.986441 3.631131 2.524537 3.557027 3.573423 28 C 4.569939 4.767812 3.792909 4.697815 4.577780 29 C 4.598192 5.104470 4.333103 5.071076 5.083689 30 C 3.985964 4.385458 3.832046 4.404096 4.703226 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681035 4.707063 5.884524 34 H 4.661544 2.620550 1.920116 2.501497 3.035402 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929043 5.585196 5.825822 4.937392 5.690514 37 H 8.659560 6.449434 6.798026 6.300339 7.019211 38 H 10.274745 8.229339 8.528013 8.252153 8.814286 39 H 9.033151 7.165598 6.900386 7.033045 7.137519 40 H 7.147335 5.020276 4.586439 4.572754 4.724573 41 H 4.480696 3.884816 2.719075 3.784437 3.663655 42 H 5.421532 6.151421 5.412401 6.114783 6.040625 43 H 4.453680 5.044308 4.676125 5.091554 5.453684 44 H 2.650853 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157061 2.841163 4.206707 46 H 6.165350 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711136 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743691 27 C 4.831657 7.194109 6.541546 10.561885 7.379019 28 C 6.074320 8.471408 7.885294 11.906750 8.755039 29 C 6.521302 8.908974 8.511964 12.922801 9.527378 30 C 5.825088 8.127476 7.909769 12.699387 9.051039 31 C 4.495732 6.774629 6.558643 11.440328 7.717161 32 H 7.043093 8.465483 7.693702 10.053693 7.990200 33 H 5.483045 7.204099 7.028724 11.452369 8.019247 34 H 2.498467 4.243898 3.233193 7.104563 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821043 2.725005 2.720555 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665087 3.396883 39 H 6.158815 5.871965 4.619208 2.667281 3.396724 40 H 3.755355 4.025087 2.674280 4.583378 2.142896 41 H 4.854459 7.114044 6.284531 9.832551 6.940996 42 H 7.578770 9.968737 9.584196 13.946316 10.596233 43 H 6.468237 8.672348 8.596871 13.568339 9.808871 44 H 3.049297 4.665476 4.602083 9.545811 5.747064 45 H 2.623373 3.921537 3.446818 7.860630 4.308935 46 H 2.745621 4.789295 4.146993 8.477252 5.020540 47 H 2.700053 4.528910 4.396534 9.376482 5.559691 48 H 3.427317 5.715042 5.377688 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055090 9.015266 7.911974 6.700167 27 C 8.711411 9.628432 9.393112 8.173895 7.079449 28 C 10.088294 11.010344 10.757914 9.520404 8.445706 29 C 10.817752 11.836881 11.713373 10.535985 9.383841 30 C 10.270419 11.383233 11.420370 10.341311 9.107812 31 C 8.912943 10.044789 10.136569 9.106837 7.846119 32 H 8.879311 9.442926 9.191034 8.330454 7.694305 33 H 8.969971 10.022656 10.224539 9.403443 8.276913 34 H 5.160740 6.037919 5.861531 4.729852 3.552059 35 H 6.797323 8.060480 8.379222 7.515493 6.143623 36 H 2.914982 4.237332 5.264307 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101415 8.733042 7.457236 6.460455 42 H 11.892831 12.903423 12.754392 11.557548 10.424647 43 H 10.976471 12.139614 12.262293 11.233668 9.970261 44 H 6.692557 7.867214 8.214279 7.467622 6.220835 45 H 5.283409 6.336348 6.570609 5.817258 4.652532 46 H 6.374906 7.348614 7.216848 6.058108 4.837730 47 H 6.758747 7.900344 8.039847 7.068831 5.767792 48 H 7.786846 8.873842 8.856170 7.736175 6.465994 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176858 5.176476 5.772235 6.334906 6.329207 33 H 3.348085 4.237518 4.660457 4.382065 3.515020 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105488 37 H 8.309209 9.146089 10.504737 11.118302 10.448000 38 H 10.029801 10.650159 12.032735 12.826646 12.324526 39 H 8.139338 8.219553 9.518595 10.628912 10.574013 40 H 5.883833 6.142789 7.490313 8.483746 8.304209 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359491 3.616193 4.721989 5.487681 5.324560 47 H 3.997925 4.616558 5.528319 5.915558 5.449095 48 H 2.664475 3.042592 3.799994 4.217544 3.951586 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331269 5.207683 0.000000 35 H 2.797023 7.017846 4.409608 3.507372 0.000000 36 H 7.756325 9.310277 8.046189 5.279224 5.197183 37 H 9.072850 9.301162 9.026120 5.700318 6.817854 38 H 10.971856 10.242466 10.818303 7.063387 8.931855 39 H 9.411382 8.364228 9.786904 4.994581 8.045873 40 H 7.099431 7.196782 7.761656 2.741994 5.591229 41 H 3.357700 5.078572 4.931273 3.150424 4.414838 42 H 3.376614 7.024968 5.155095 6.903201 5.941828 43 H 2.128704 7.013672 3.759007 6.533451 4.522014 44 H 2.962228 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665054 3.718578 2.379848 3.252113 46 H 4.351668 7.432437 6.365636 2.576277 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200023 7.616002 5.753002 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843058 10.147168 7.398584 5.472372 42 H 10.990457 12.196717 13.897860 11.612058 9.505231 43 H 9.597239 11.068603 13.046732 11.520554 9.212950 44 H 5.528232 6.684830 8.665954 8.017236 5.814989 45 H 4.820989 5.454460 7.177303 6.353736 4.313740 46 H 5.806224 6.818430 8.372641 6.278721 3.955070 47 H 5.431140 6.955521 8.830823 7.476241 5.102168 48 H 6.719081 8.079684 9.865096 7.988508 5.618477 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380586 6.440125 6.187562 4.648968 4.321500 47 H 4.729874 6.819841 6.074912 4.773850 4.900835 48 H 3.322963 5.107482 4.707072 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246932920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848662139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 0.000001186 -0.000000210 2 9 0.000001206 0.000001547 0.000000546 3 9 0.000000504 0.000000464 0.000000270 4 8 -0.000000038 -0.000000160 0.000000041 5 7 0.000001354 -0.000000409 0.000000800 6 7 0.000000999 -0.000000767 0.000000639 7 7 0.000002323 -0.000000464 0.000001165 8 7 -0.000000692 0.000000177 -0.000000460 9 7 -0.000002422 -0.000003010 -0.000001059 10 6 0.000001652 -0.000001081 0.000000975 11 6 0.000001729 -0.000000162 0.000001049 12 6 0.000000892 0.000000254 0.000000419 13 6 0.000000244 0.000000424 0.000000142 14 6 -0.000000020 0.000000983 -0.000000128 15 6 -0.000000579 0.000001220 -0.000000399 16 6 -0.000000098 0.000000598 -0.000000056 17 6 -0.000000765 0.000000514 -0.000000333 18 6 -0.000000721 0.000000073 -0.000000630 19 6 -0.000001927 -0.000002647 -0.000000759 20 6 -0.000001104 -0.000000705 -0.000000470 21 6 -0.000001196 -0.000000917 -0.000000429 22 6 -0.000001535 -0.000001513 -0.000000729 23 6 -0.000001756 -0.000001916 -0.000000726 24 6 -0.000001640 -0.000001693 -0.000000689 25 6 -0.000001272 -0.000001105 -0.000000719 26 6 0.000000674 0.000000650 0.000000292 27 6 0.000000472 0.000000424 0.000000190 28 6 0.000000715 0.000000732 0.000000296 29 6 0.000001196 0.000001236 0.000000478 30 6 0.000001314 0.000001554 0.000000530 31 6 0.000001012 0.000001299 0.000000449 32 1 0.000001724 -0.000001569 0.000001059 33 1 0.000001945 0.000000559 0.000000982 34 1 -0.000000274 -0.000000291 -0.000000156 35 1 0.000000234 0.000001440 -0.000000006 36 1 -0.000000756 0.000000526 -0.000000426 37 1 -0.000001033 -0.000000589 -0.000000506 38 1 -0.000001590 -0.000001679 -0.000000705 39 1 -0.000001803 -0.000002027 -0.000000807 40 1 -0.000001268 -0.000000907 -0.000000598 41 1 0.000000102 0.000000035 0.000000060 42 1 0.000001331 0.000001467 0.000000590 43 1 0.000001636 0.000001971 0.000000708 44 1 0.000001037 0.000000643 0.000000506 45 1 0.000000601 -0.000000133 0.000000303 46 1 -0.000000871 0.000000763 -0.000000537 47 1 -0.000000843 0.000001580 -0.000000595 48 1 -0.000000392 0.000001425 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003010 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000042 Search for a local minimum. Step number 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= 2.05D-11 DEPred=-3.77D-12 R=-5.43D+00 Trust test=-5.43D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00172 0.00262 0.00352 0.00684 Eigenvalues --- 0.00862 0.01128 0.01360 0.01693 0.01747 Eigenvalues --- 0.01835 0.01874 0.01947 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02221 0.02229 0.02233 Eigenvalues --- 0.02243 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02331 0.02415 Eigenvalues --- 0.02509 0.02612 0.02746 0.03745 0.04599 Eigenvalues --- 0.04875 0.05008 0.05366 0.05476 0.05607 Eigenvalues --- 0.05702 0.05975 0.06478 0.06746 0.07229 Eigenvalues --- 0.07564 0.08190 0.08302 0.09543 0.12790 Eigenvalues --- 0.15374 0.15589 0.15775 0.15918 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16026 0.16046 0.16311 0.16652 0.17176 Eigenvalues --- 0.19124 0.19513 0.20808 0.22043 0.22275 Eigenvalues --- 0.22755 0.22965 0.23097 0.23755 0.24216 Eigenvalues --- 0.24360 0.24606 0.24888 0.24989 0.25000 Eigenvalues --- 0.25568 0.25736 0.25937 0.26052 0.27822 Eigenvalues --- 0.29591 0.29794 0.30601 0.31249 0.32180 Eigenvalues --- 0.33565 0.34640 0.34688 0.34996 0.35040 Eigenvalues --- 0.35120 0.35225 0.35417 0.35843 0.35950 Eigenvalues --- 0.35994 0.36004 0.36018 0.36040 0.36184 Eigenvalues --- 0.36449 0.36497 0.36586 0.37098 0.38659 Eigenvalues --- 0.39198 0.40660 0.41616 0.42396 0.42910 Eigenvalues --- 0.43536 0.44293 0.46118 0.46371 0.47107 Eigenvalues --- 0.47270 0.47605 0.47974 0.48314 0.48503 Eigenvalues --- 0.48831 0.50319 0.51374 0.52783 0.53125 Eigenvalues --- 0.53258 0.54058 0.55095 0.56211 0.61573 Eigenvalues --- 0.64609 0.69153 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.64497486D-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= 1.59152711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 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D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.882830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900806 8.090835 6.694011 2 9 0 -1.723566 11.016855 3.033706 3 9 0 2.311075 9.211212 -0.086313 4 8 0 1.182464 8.320947 4.470130 5 7 0 1.081542 11.278818 4.989410 6 7 0 2.355163 11.067790 5.378242 7 7 0 2.183474 13.004695 4.225255 8 7 0 -0.474357 7.323298 6.509530 9 7 0 3.564431 4.011036 12.041783 10 6 0 2.971860 12.129509 4.897510 11 6 0 1.001240 12.430683 4.301013 12 6 0 0.044784 10.309820 5.235367 13 6 0 0.064243 9.133172 4.230341 14 6 0 -1.252297 8.309451 4.388239 15 6 0 -1.246145 7.079338 3.480131 16 6 0 -1.420547 7.885676 5.816488 17 6 0 -2.169515 7.368994 8.064573 18 6 0 -0.874062 7.026974 7.792591 19 6 0 2.813727 4.524084 11.323212 20 6 0 0.071477 6.388579 8.713490 21 6 0 -0.191081 6.311930 10.084729 22 6 0 0.701807 5.700160 10.942717 23 6 0 1.886974 5.155134 10.439306 24 6 0 2.163007 5.231934 9.071961 25 6 0 1.260693 5.843373 8.221583 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216687 9.193186 1.984999 28 6 0 1.305859 9.653679 0.684411 29 6 0 0.399076 10.549142 0.148834 30 6 0 -0.633363 11.001702 0.958258 31 6 0 -0.719154 10.539123 2.255744 32 1 0 4.028219 12.281029 5.043829 33 1 0 0.073655 12.798906 3.895187 34 1 0 1.028588 7.882516 5.322467 35 1 0 -2.084134 8.959734 4.117386 36 1 0 -2.727627 7.220847 8.972578 37 1 0 -1.093692 6.747381 10.489817 38 1 0 0.493862 5.647007 12.001419 39 1 0 3.079509 4.811033 8.684763 40 1 0 1.467185 5.898187 7.163161 41 1 0 1.944549 8.498193 2.371681 42 1 0 0.505966 10.884637 -0.871751 43 1 0 -1.366769 11.708205 0.598872 44 1 0 -0.910043 10.827574 5.197706 45 1 0 0.190140 9.913120 6.237514 46 1 0 -0.388031 6.452614 3.714419 47 1 0 -2.155325 6.497332 3.620385 48 1 0 -1.183281 7.378038 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378475 3.429582 5.616913 3.004802 0.000000 6 N 6.182130 4.704835 5.771498 3.121705 1.348271 7 N 7.489371 4.542714 5.744250 4.795777 2.185598 8 N 2.551627 5.223432 7.404593 2.810608 4.514169 9 N 9.329669 12.577355 13.255318 9.032111 10.426953 10 C 7.350273 5.172890 5.813053 4.229626 2.074951 11 C 6.307668 3.321075 5.597257 4.117205 1.344296 12 C 3.965859 2.911060 5.887554 2.415683 1.440250 13 C 3.993451 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753672 3.991399 5.469755 2.901695 5.033059 16 C 1.733004 4.199998 7.108102 2.962737 4.296268 17 C 1.712975 6.230199 9.481898 5.006196 5.942451 18 C 2.538971 6.267998 8.774573 4.116117 5.455308 19 C 8.173561 11.465557 12.345003 8.002620 9.420400 20 C 3.976235 7.543412 9.508921 4.793166 6.229240 21 C 4.690851 8.614044 10.868152 6.119355 7.228542 22 C 6.061819 9.833724 11.685749 6.999567 8.167464 23 C 6.750438 10.111315 11.288059 6.793362 8.237086 24 C 6.282529 9.221241 9.986519 5.628527 7.375744 25 C 4.970175 7.911055 9.025895 4.496431 6.326381 26 C 5.198975 2.365698 3.614112 2.345787 2.878111 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015355 4.606996 29 C 7.731225 3.612043 2.345440 4.924647 4.942607 30 C 6.820066 2.344410 3.600930 4.776706 4.389520 31 C 5.518327 1.357313 4.053500 3.666055 3.355978 32 H 8.263910 6.222681 6.220186 4.910163 3.112923 33 H 6.232718 2.673548 5.807748 4.648885 2.126930 34 H 4.167094 4.757821 5.715339 0.970761 3.413004 35 H 2.839178 2.352896 6.087051 3.347109 4.019960 36 H 2.445146 7.119551 10.555263 6.063915 6.844159 37 H 4.413465 8.615030 11.380572 6.625227 7.451177 38 H 6.757562 10.685136 12.732599 8.021498 9.012820 39 H 7.105236 9.670378 9.842959 5.803569 7.712311 40 H 4.909904 7.309860 8.015183 3.633628 5.815935 41 H 6.505839 4.498556 2.585435 2.239570 3.915247 42 H 8.755123 4.498988 2.583733 5.963710 5.902531 43 H 7.251852 2.556108 4.497887 5.740971 5.045337 44 H 3.700244 2.319599 6.396021 3.345315 2.052662 45 H 3.617052 3.891643 6.706850 2.577474 2.053653 46 H 4.227975 4.804094 5.416696 2.555038 5.203603 47 H 3.541493 4.577848 6.407299 3.897239 5.934150 48 H 4.647008 3.727063 4.682897 3.259816 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675347 0.000000 9 N 9.780741 11.995460 7.608463 0.000000 10 C 1.318584 1.356256 6.129820 10.830577 0.000000 11 C 2.202501 1.316399 5.756763 11.720919 2.080831 12 C 2.435731 3.585620 3.288208 9.919168 3.463119 13 C 3.210723 4.413599 2.959804 9.975281 4.228166 14 C 4.647829 5.820343 2.465272 10.012691 5.718016 15 C 5.699123 6.886752 3.135671 10.288732 6.730881 16 C 4.957208 6.459516 1.300712 8.866631 6.176398 17 C 6.431966 8.090118 2.300827 7.744173 7.689378 18 C 5.708343 7.603128 1.376160 6.844832 7.014875 19 C 8.852855 11.076957 6.466732 1.158931 9.957768 20 C 6.183374 8.269085 2.455417 5.378752 7.478784 21 C 7.159091 9.206794 3.726279 4.819548 8.411639 22 C 7.906227 10.033736 4.865293 3.500815 9.112310 23 C 7.796992 10.015885 5.071485 2.586650 8.973873 24 C 6.909248 9.160066 4.230313 3.503487 8.102891 25 C 6.047892 8.252678 2.851614 4.822717 7.313896 26 C 3.660008 4.168027 4.416992 11.331576 4.287132 27 C 4.040342 4.525596 5.179526 11.554457 4.492810 28 C 5.013263 4.953493 6.521646 12.881401 5.162896 29 C 5.607315 5.082423 7.185222 13.935873 5.627317 30 C 5.335908 4.756030 6.661273 13.759921 5.457773 31 C 4.413718 4.287571 5.338179 12.519249 4.809557 32 H 2.093536 2.144024 6.855696 10.843396 1.077154 33 H 3.225135 2.145373 6.092405 12.481154 3.138843 34 H 3.450925 5.364173 1.995167 8.158926 4.689759 35 H 5.073561 5.880971 3.315367 10.917508 6.018234 36 H 7.317990 8.950357 3.339809 7.701487 8.554840 37 H 7.529193 9.441321 4.069144 5.620880 8.761845 38 H 8.758756 10.837854 5.823078 3.479428 9.931205 39 H 7.113703 9.371563 4.865499 3.484929 8.241054 40 H 5.540689 7.723135 2.495549 5.635666 6.799014 41 H 3.976285 4.878666 4.934904 10.782832 4.541105 42 H 6.520390 5.769588 8.253937 14.945232 6.396460 43 H 6.091411 5.237915 7.413480 14.645933 6.122049 44 H 3.279005 3.905812 3.767049 10.645540 4.105402 45 H 2.599796 4.192899 2.687514 8.939238 3.800784 46 H 5.620789 7.057149 2.928855 9.535631 6.701918 47 H 6.657601 7.844540 3.443114 10.479371 7.722725 48 H 5.898799 6.796931 4.135821 11.232195 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059658 4.642842 4.775284 3.903996 4.685470 18 C 6.701339 4.261543 4.243362 3.657517 4.328800 19 C 10.728965 8.843282 8.894503 8.885685 9.193792 20 C 7.539326 5.241582 5.256564 4.914257 5.440710 21 C 8.503654 6.289282 6.503727 6.129133 6.732221 22 C 9.460541 7.365764 7.566244 7.320390 7.834975 23 C 9.560167 7.552843 7.595946 7.511335 7.870776 24 C 8.713991 6.707552 6.562451 6.562977 6.804689 25 C 7.670127 5.508637 5.308888 5.204920 5.503928 26 C 3.274629 2.526941 1.516902 2.515737 3.005704 27 C 3.986442 3.631132 2.524537 3.557025 3.573418 28 C 4.569940 4.767813 3.792909 4.697814 4.577773 29 C 4.598194 5.104470 4.333103 5.071075 5.083683 30 C 3.985966 4.385458 3.832047 4.404096 4.703220 31 C 3.274275 3.084532 2.547438 3.131009 3.707689 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707065 5.884522 34 H 4.661538 2.620546 1.920115 2.501498 3.035409 35 H 4.647659 2.757699 2.158324 1.090038 2.155043 36 H 7.929083 5.585227 5.825834 4.937391 5.690500 37 H 8.659674 6.449523 6.798078 6.300355 7.019198 38 H 10.274821 8.229396 8.528046 8.252163 8.814281 39 H 9.033025 7.165512 6.900333 7.033036 7.137555 40 H 7.147202 5.020172 4.586373 4.572742 4.724616 41 H 4.480696 3.884817 2.719074 3.784435 3.663651 42 H 5.421534 6.151422 5.412401 6.114782 6.040618 43 H 4.453682 5.044308 4.676126 5.091555 5.453679 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157062 2.841162 4.206709 46 H 6.165344 4.168771 2.766969 2.156114 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934836 3.752698 2.447982 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277344 6.743691 27 C 4.831656 7.194113 6.541547 10.561878 7.379018 28 C 6.074319 8.471411 7.885295 11.906742 8.755038 29 C 6.521303 8.908980 8.511967 12.922793 9.527378 30 C 5.825090 8.127487 7.909773 12.699379 9.051040 31 C 4.495736 6.774642 6.558649 11.440320 7.717163 32 H 7.043095 8.465512 7.693708 10.053648 7.990193 33 H 5.483054 7.204134 7.028736 11.452346 8.019248 34 H 2.498466 4.243904 3.233194 7.104557 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595803 2.931686 37 H 4.821053 2.724996 2.720558 4.572255 2.154460 38 H 6.850545 5.055449 4.635704 2.665087 3.396883 39 H 6.158810 5.871972 4.619209 2.667282 3.396724 40 H 3.755348 4.025097 2.674281 4.583378 2.142896 41 H 4.854456 7.114044 6.284530 9.832543 6.940994 42 H 7.578770 9.968743 9.584199 13.946308 10.596233 43 H 6.468241 8.672361 8.596876 13.568331 9.808873 44 H 3.049307 4.665509 4.602096 9.545799 5.747069 45 H 2.623378 3.921568 3.446829 7.860613 4.308936 46 H 2.745624 4.789288 4.147000 8.477277 5.020554 47 H 2.700049 4.528886 4.396529 9.376498 5.559693 48 H 3.427316 5.715031 5.377690 10.154620 6.478368 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012214 9.055109 9.015261 7.911943 6.700135 27 C 8.711433 9.628449 9.393107 8.173865 7.079418 28 C 10.088315 11.010360 10.757908 9.520375 8.445676 29 C 10.817775 11.836899 11.713368 10.535956 9.383812 30 C 10.270445 11.383253 11.420365 10.341281 9.107783 31 C 8.912970 10.044809 10.136564 9.106807 7.846089 32 H 8.879375 9.442972 9.191000 8.330343 7.694202 33 H 8.970027 10.022697 10.224523 9.403375 8.276848 34 H 5.160763 6.037936 5.861526 4.729821 3.552021 35 H 6.797330 8.060486 8.379222 7.515485 6.143616 36 H 2.914974 4.237329 5.264314 5.280526 4.285805 37 H 1.080935 2.127348 3.379671 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296491 9.101431 8.733036 7.457206 6.460424 42 H 11.892854 12.903441 12.754387 11.557519 10.424619 43 H 10.976498 12.139635 12.262289 11.233639 9.970233 44 H 6.692604 7.867248 8.214272 7.467576 6.220787 45 H 5.283461 6.336384 6.570596 5.817199 4.652468 46 H 6.374907 7.348621 7.216870 6.058145 4.837768 47 H 6.758726 7.900331 8.039860 7.068869 5.767830 48 H 7.786847 8.873847 8.856187 7.736202 6.466020 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772239 6.334910 6.329211 33 H 3.348085 4.237517 4.660457 4.382065 3.515021 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706001 3.936622 4.874314 4.943881 4.031682 36 H 7.235676 8.262808 9.533174 9.935405 9.105500 37 H 8.309259 9.146132 10.504780 11.118349 10.448051 38 H 10.029833 10.650188 12.032765 12.826678 12.324560 39 H 8.139286 8.219502 9.518545 10.628862 10.573963 40 H 5.883772 6.142730 7.490258 8.483692 8.304155 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252033 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359480 3.616178 4.721973 5.487665 5.324548 47 H 3.997924 4.616555 5.528315 5.915555 5.449095 48 H 2.664474 3.042592 3.799991 4.217538 3.951578 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417799 5.331260 5.207679 0.000000 35 H 2.797026 7.017845 4.409611 3.507372 0.000000 36 H 7.756338 9.310315 8.046231 5.279230 5.197182 37 H 9.072902 9.301291 9.026229 5.700361 6.817870 38 H 10.971891 10.242557 10.818375 7.063415 8.931864 39 H 9.411331 8.364048 9.786793 4.994529 8.045860 40 H 7.099374 7.196606 7.761540 2.741913 5.591215 41 H 3.357700 5.078573 4.931273 3.150425 4.414838 42 H 3.376614 7.024974 5.155096 6.903201 5.941831 43 H 2.128704 7.013677 3.759008 6.533451 4.522018 44 H 2.962226 5.150014 2.559369 3.528062 2.456503 45 H 4.131972 4.665053 3.718578 2.379845 3.252109 46 H 4.351658 7.432430 6.365630 2.576286 3.053653 47 H 4.501212 8.585660 6.689821 3.866926 2.513066 48 H 3.200017 7.616005 5.752999 3.671874 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279458 0.000000 38 H 4.693489 2.452772 0.000000 39 H 6.293876 4.941991 4.287730 0.000000 40 H 4.756035 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843098 10.147196 7.398532 5.472311 42 H 10.990463 12.196762 13.897892 11.612008 9.505179 43 H 9.597253 11.068656 13.046767 11.520504 9.212899 44 H 5.528268 6.684919 8.666010 8.017161 5.814902 45 H 4.821024 5.454559 7.177365 6.353643 4.313625 46 H 5.806215 6.818421 8.372640 6.278770 3.955129 47 H 5.431112 6.955479 8.830797 7.476297 5.102237 48 H 6.719067 8.079677 9.865096 7.988543 5.618515 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704612 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380572 6.440109 6.187551 4.648969 4.321504 47 H 4.729870 6.819838 6.074912 4.773852 4.900835 48 H 3.322967 5.107475 4.707063 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245332887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847062151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000031 -0.000017 0.000023 Rot= 1.000000 0.000001 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3001 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 0.000001230 -0.000000304 2 9 0.000001258 0.000001516 0.000000507 3 9 0.000000571 0.000000441 0.000000222 4 8 -0.000000010 -0.000000148 0.000000012 5 7 0.000001235 -0.000000009 0.000000710 6 7 0.000001266 -0.000000963 0.000000709 7 7 0.000001953 -0.000000520 0.000001145 8 7 -0.000000642 0.000000077 -0.000000145 9 7 -0.000002273 -0.000003123 -0.000000911 10 6 0.000001696 -0.000001104 0.000001042 11 6 0.000001776 -0.000000086 0.000000918 12 6 0.000000781 0.000000101 0.000000402 13 6 0.000000335 0.000000542 0.000000146 14 6 -0.000000029 0.000000985 -0.000000121 15 6 -0.000000579 0.000001177 -0.000000396 16 6 -0.000000444 0.000000740 -0.000000323 17 6 -0.000000478 0.000000484 -0.000000415 18 6 -0.000000733 -0.000000102 -0.000000343 19 6 -0.000002154 -0.000002495 -0.000000980 20 6 -0.000001120 -0.000000634 -0.000000551 21 6 -0.000001185 -0.000000876 -0.000000644 22 6 -0.000001436 -0.000001503 -0.000000688 23 6 -0.000001746 -0.000001913 -0.000000768 24 6 -0.000001729 -0.000001707 -0.000000756 25 6 -0.000001314 -0.000001143 -0.000000528 26 6 0.000000622 0.000000713 0.000000206 27 6 0.000000434 0.000000446 0.000000232 28 6 0.000000656 0.000000758 0.000000334 29 6 0.000001152 0.000001265 0.000000489 30 6 0.000001307 0.000001520 0.000000617 31 6 0.000001036 0.000001261 0.000000421 32 1 0.000001756 -0.000001569 0.000001073 33 1 0.000002115 0.000000492 0.000001077 34 1 -0.000000294 -0.000000281 -0.000000154 35 1 0.000000244 0.000001422 0.000000018 36 1 -0.000000712 0.000000518 -0.000000435 37 1 -0.000001014 -0.000000538 -0.000000487 38 1 -0.000001577 -0.000001654 -0.000000685 39 1 -0.000001843 -0.000002049 -0.000000781 40 1 -0.000001279 -0.000000954 -0.000000580 41 1 0.000000115 0.000000031 0.000000066 42 1 0.000001338 0.000001467 0.000000584 43 1 0.000001649 0.000001957 0.000000712 44 1 0.000001079 0.000000614 0.000000511 45 1 0.000000604 -0.000000130 0.000000331 46 1 -0.000000886 0.000000750 -0.000000547 47 1 -0.000000857 0.000001578 -0.000000604 48 1 -0.000000381 0.000001416 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= 2.68D-11 DEPred=-1.88D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00238 0.00253 0.00352 0.00679 Eigenvalues --- 0.00854 0.01126 0.01355 0.01694 0.01739 Eigenvalues --- 0.01834 0.01871 0.01947 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02234 Eigenvalues --- 0.02240 0.02256 0.02265 0.02271 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02331 0.02415 Eigenvalues --- 0.02509 0.02613 0.02742 0.03742 0.04604 Eigenvalues --- 0.04809 0.05014 0.05365 0.05458 0.05605 Eigenvalues --- 0.05702 0.05978 0.06467 0.06740 0.07194 Eigenvalues --- 0.07572 0.08182 0.08299 0.09542 0.12784 Eigenvalues --- 0.15265 0.15577 0.15771 0.15917 0.15995 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16047 0.16298 0.16632 0.17183 Eigenvalues --- 0.19100 0.19534 0.20745 0.22043 0.22264 Eigenvalues --- 0.22788 0.22930 0.23097 0.23719 0.24229 Eigenvalues --- 0.24345 0.24605 0.24873 0.24992 0.25000 Eigenvalues --- 0.25565 0.25697 0.25945 0.26067 0.27813 Eigenvalues --- 0.29572 0.29766 0.30612 0.31257 0.32180 Eigenvalues --- 0.33580 0.34632 0.34689 0.34995 0.35039 Eigenvalues --- 0.35121 0.35229 0.35418 0.35842 0.35951 Eigenvalues --- 0.35992 0.36001 0.36019 0.36039 0.36184 Eigenvalues --- 0.36458 0.36500 0.36602 0.37093 0.38597 Eigenvalues --- 0.39196 0.40697 0.41565 0.42400 0.42907 Eigenvalues --- 0.43509 0.44277 0.46121 0.46377 0.47076 Eigenvalues --- 0.47265 0.47606 0.48004 0.48304 0.48504 Eigenvalues --- 0.48837 0.50267 0.51387 0.52772 0.53090 Eigenvalues --- 0.53211 0.54028 0.55036 0.56225 0.61573 Eigenvalues --- 0.64457 0.68984 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.33073945D-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= 1.50869089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 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0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.894810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090854 6.694012 2 9 0 -1.723579 11.016835 3.033697 3 9 0 2.311100 9.211244 -0.086303 4 8 0 1.182474 8.320958 4.470133 5 7 0 1.081518 11.278829 4.989416 6 7 0 2.355140 11.067816 5.378253 7 7 0 2.183433 13.004720 4.225267 8 7 0 -0.474352 7.323283 6.509522 9 7 0 3.564409 4.010995 12.041779 10 6 0 2.971826 12.129543 4.897525 11 6 0 1.001206 12.430693 4.301018 12 6 0 0.044770 10.309819 5.235367 13 6 0 0.064246 9.133172 4.230339 14 6 0 -1.252287 8.309437 4.388231 15 6 0 -1.246116 7.079322 3.480127 16 6 0 -1.420540 7.885667 5.816481 17 6 0 -2.169498 7.369017 8.064577 18 6 0 -0.874052 7.026977 7.792589 19 6 0 2.813711 4.524052 11.323208 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191033 6.312016 10.084739 22 6 0 0.701849 5.700236 10.942727 23 6 0 1.886965 5.155113 10.439302 24 6 0 2.162956 5.231827 9.071944 25 6 0 1.260650 5.843277 8.221567 26 6 0 0.183188 9.635531 2.803987 27 6 0 1.216702 9.193203 1.985004 28 6 0 1.305875 9.653698 0.684416 29 6 0 0.399084 10.549151 0.148836 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719157 10.539115 2.255740 32 1 0 4.028183 12.281075 5.043849 33 1 0 0.073619 12.798906 3.895188 34 1 0 1.028598 7.882522 5.322467 35 1 0 -2.084129 8.959711 4.117372 36 1 0 -2.727606 7.220880 8.972586 37 1 0 -1.093602 6.747546 10.489835 38 1 0 0.493939 5.647151 12.001439 39 1 0 3.079420 4.810851 8.684736 40 1 0 1.467107 5.898026 7.163134 41 1 0 1.944570 8.498217 2.371689 42 1 0 0.505976 10.884648 -0.871748 43 1 0 -1.366777 11.708192 0.598866 44 1 0 -0.910063 10.827562 5.197702 45 1 0 0.190126 9.913120 6.237514 46 1 0 -0.388001 6.452604 3.714426 47 1 0 -2.155294 6.497311 3.620372 48 1 0 -1.183243 7.378020 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378439 3.429583 5.616911 3.004804 0.000000 6 N 6.182097 4.704837 5.771496 3.121707 1.348271 7 N 7.489332 4.542715 5.744248 4.795780 2.185598 8 N 2.551627 5.223433 7.404596 2.810611 4.514178 9 N 9.329666 12.577366 13.255329 9.032121 10.426984 10 C 7.350237 5.172891 5.813051 4.229629 2.074951 11 C 6.307630 3.321076 5.597255 4.117206 1.344297 12 C 3.965826 2.911061 5.887553 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753691 3.991400 5.469763 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296264 17 C 1.712975 6.230182 9.481898 5.006190 5.942420 18 C 2.538971 6.267991 8.774574 4.116114 5.455298 19 C 8.173558 11.465566 12.345012 8.002628 9.420426 20 C 3.976234 7.543410 9.508924 4.793167 6.229241 21 C 4.690851 8.614012 10.868132 6.119328 7.228481 22 C 6.061819 9.833701 11.685733 6.999547 8.167421 23 C 6.750435 10.111320 11.288067 6.793369 8.237106 24 C 6.282526 9.221274 9.986551 5.628565 7.375824 25 C 4.970172 7.911088 9.025926 4.496473 6.326462 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659863 28 C 7.500250 4.068766 1.341734 4.015355 4.606995 29 C 7.731217 3.612042 2.345440 4.924648 4.942607 30 C 6.820053 2.344409 3.600930 4.776706 4.389520 31 C 5.518312 1.357313 4.053500 3.666055 3.355978 32 H 8.263876 6.222682 6.220184 4.910166 3.112923 33 H 6.232677 2.673548 5.807746 4.648886 2.126929 34 H 4.167089 4.757821 5.715340 0.970761 3.413008 35 H 2.839176 2.352893 6.087051 3.347110 4.019961 36 H 2.445148 7.119533 10.555263 6.063908 6.844123 37 H 4.413465 8.614968 11.380531 6.625175 7.451059 38 H 6.757563 10.685096 12.732570 8.021464 9.012742 39 H 7.105232 9.670433 9.843013 5.803631 7.712441 40 H 4.909898 7.309920 8.015240 3.633713 5.816079 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902530 43 H 7.251836 2.556107 4.497887 5.740971 5.045337 44 H 3.700204 2.319601 6.396020 3.345315 2.052662 45 H 3.617016 3.891644 6.706849 2.577473 2.053653 46 H 4.227990 4.804098 5.416713 2.555041 5.203607 47 H 3.541526 4.577845 6.407305 3.897240 5.934151 48 H 4.647026 3.727068 4.682899 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675355 0.000000 9 N 9.780779 11.995501 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830621 0.000000 11 C 2.202501 1.316399 5.756770 11.720952 2.080831 12 C 2.435731 3.585620 3.288215 9.919188 3.463119 13 C 3.210724 4.413599 2.959808 9.975291 4.228167 14 C 4.647830 5.820344 2.465271 10.012690 5.718017 15 C 5.699124 6.886754 3.135662 10.288716 6.730883 16 C 4.957205 6.459511 1.300712 8.866630 6.176394 17 C 6.431936 8.090084 2.300827 7.744169 7.689346 18 C 5.708334 7.603118 1.376160 6.844831 7.014866 19 C 8.852888 11.076992 6.466732 1.158931 9.957806 20 C 6.183377 8.269087 2.455417 5.378751 7.478786 21 C 7.159025 9.206725 3.726273 4.819548 8.411569 22 C 7.906178 10.033685 4.865289 3.500814 9.112258 23 C 7.797017 10.015911 5.071484 2.586650 8.973901 24 C 6.909346 9.160162 4.230318 3.503487 8.102995 25 C 6.047988 8.252770 2.851621 4.822716 7.313995 26 C 3.660009 4.168027 4.416994 11.331587 4.287132 27 C 4.040341 4.525595 5.179530 11.554468 4.492809 28 C 5.013261 4.953491 6.521649 12.881412 5.162895 29 C 5.607314 5.082422 7.185224 13.935884 5.627317 30 C 5.335908 4.756030 6.661275 13.759932 5.457773 31 C 4.413719 4.287571 5.338181 12.519260 4.809558 32 H 2.093536 2.144024 6.855707 10.843447 1.077154 33 H 3.225135 2.145373 6.092410 12.481183 3.138843 34 H 3.450931 5.364178 1.995171 8.158934 4.689765 35 H 5.073563 5.880971 3.315368 10.917510 6.018235 36 H 7.317954 8.950316 3.339809 7.701478 8.554801 37 H 7.529065 9.441186 4.069131 5.620882 8.761708 38 H 8.758668 10.837761 5.823071 3.479428 9.931109 39 H 7.113861 9.371721 4.865508 3.484928 8.241225 40 H 5.540861 7.723295 2.495563 5.635666 6.799189 41 H 3.976283 4.878665 4.934908 10.782842 4.541104 42 H 6.520389 5.769586 8.253939 14.945243 6.396459 43 H 6.091411 5.237916 7.413481 14.645945 6.122049 44 H 3.279005 3.905811 3.767053 10.645557 4.105402 45 H 2.599796 4.192899 2.687522 8.939259 3.800784 46 H 5.620794 7.057156 2.928840 9.535608 6.701925 47 H 6.657603 7.844541 3.443107 10.479354 7.722727 48 H 5.898797 6.796932 4.135811 11.232176 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642815 4.775273 3.903996 4.685481 18 C 6.701328 4.261534 4.243357 3.657515 4.328799 19 C 10.728994 8.843300 8.894511 8.885684 9.193776 20 C 7.539326 5.241581 5.256564 4.914256 5.440704 21 C 8.503592 6.289233 6.503698 6.129124 6.732226 22 C 9.460495 7.365729 7.566224 7.320383 7.834976 23 C 9.560187 7.552856 7.595952 7.511334 7.870763 24 C 8.714074 6.707611 6.562486 6.562983 6.804663 25 C 7.670207 5.508698 5.308926 5.204927 5.503902 26 C 3.274628 2.526941 1.516902 2.515738 3.005707 27 C 3.986440 3.631131 2.524537 3.557027 3.573424 28 C 4.569938 4.767812 3.792909 4.697816 4.577780 29 C 4.598192 5.104470 4.333103 5.071076 5.083689 30 C 3.985965 4.385458 3.832047 4.404096 4.703225 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827094 3.681035 4.707063 5.884523 34 H 4.661542 2.620549 1.920116 2.501498 3.035404 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585197 5.825822 4.937392 5.690515 37 H 8.659551 6.449427 6.798022 6.300338 7.019212 38 H 10.274738 8.229335 8.528011 8.252152 8.814288 39 H 9.033159 7.165606 6.900391 7.033047 7.137520 40 H 7.147344 5.020284 4.586445 4.572756 4.724573 41 H 4.480694 3.884815 2.719075 3.784438 3.663656 42 H 5.421533 6.151421 5.412401 6.114783 6.040624 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157062 2.841162 4.206708 46 H 6.165350 4.168772 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598854 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757452 2.478330 3.711136 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831657 7.194109 6.541546 10.561887 7.379020 28 C 6.074320 8.471408 7.885294 11.906751 8.755040 29 C 6.521302 8.908974 8.511964 12.922803 9.527379 30 C 5.825088 8.127477 7.909769 12.699389 9.051039 31 C 4.495732 6.774629 6.558644 11.440329 7.717162 32 H 7.043092 8.465480 7.693700 10.053690 7.990197 33 H 5.483046 7.204101 7.028724 11.452370 8.019247 34 H 2.498467 4.243898 3.233193 7.104564 3.827134 35 H 2.116813 4.256527 4.325155 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821041 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055453 4.635703 2.665087 3.396883 39 H 6.158816 5.871964 4.619208 2.667281 3.396724 40 H 3.755356 4.025086 2.674280 4.583378 2.142896 41 H 4.854459 7.114044 6.284531 9.832552 6.940997 42 H 7.578770 9.968737 9.584197 13.946317 10.596233 43 H 6.468237 8.672349 8.596871 13.568340 9.808872 44 H 3.049299 4.665478 4.602084 9.545814 5.747066 45 H 2.623372 3.921536 3.446818 7.860632 4.308935 46 H 2.745622 4.789296 4.146994 8.477254 5.020541 47 H 2.700054 4.528910 4.396535 9.376483 5.559692 48 H 3.427317 5.715042 5.377688 10.154602 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015267 7.911977 6.700170 27 C 8.711410 9.628431 9.393114 8.173899 7.079452 28 C 10.088293 11.010343 10.757915 9.520408 8.445709 29 C 10.817750 11.836880 11.713374 10.535988 9.383844 30 C 10.270418 11.383232 11.420371 10.341314 9.107815 31 C 8.912941 10.044788 10.136570 9.106840 7.846122 32 H 8.879303 9.442917 9.191032 8.330457 7.694308 33 H 8.969968 10.022654 10.224540 9.403447 8.276918 34 H 5.160739 6.037918 5.861532 4.729855 3.552062 35 H 6.797322 8.060480 8.379222 7.515494 6.143625 36 H 2.914982 4.237331 5.264306 5.280512 4.285791 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296470 9.101414 8.733044 7.457239 6.460458 42 H 11.892829 12.903422 12.754394 11.557551 10.424650 43 H 10.976469 12.139613 12.262295 11.233672 9.970264 44 H 6.692555 7.867213 8.214282 7.467627 6.220840 45 H 5.283406 6.336346 6.570610 5.817264 4.652538 46 H 6.374908 7.348617 7.216850 6.058109 4.837732 47 H 6.758750 7.900346 8.039848 7.068831 5.767791 48 H 7.786848 8.873844 8.856172 7.736177 6.465996 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176860 5.176477 5.772237 6.334909 6.329212 33 H 3.348084 4.237516 4.660455 4.382064 3.515020 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105489 37 H 8.309205 9.146085 10.504734 11.118299 10.447996 38 H 10.029799 10.650157 12.032733 12.826644 12.324524 39 H 8.139343 8.219558 9.518600 10.628917 10.574018 40 H 5.883839 6.142795 7.490318 8.483751 8.304214 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359490 3.616193 4.721989 5.487679 5.324559 47 H 3.997925 4.616559 5.528319 5.915557 5.449095 48 H 2.664475 3.042593 3.799995 4.217544 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797023 7.017847 4.409609 3.507373 0.000000 36 H 7.756325 9.310275 8.046192 5.279224 5.197182 37 H 9.072846 9.301149 9.026113 5.700315 6.817852 38 H 10.971854 10.242454 10.818298 7.063385 8.931854 39 H 9.411387 8.364237 9.786911 4.994586 8.045875 40 H 7.099436 7.196791 7.761664 2.742001 5.591232 41 H 3.357700 5.078572 4.931271 3.150425 4.414839 42 H 3.376614 7.024973 5.155094 6.903202 5.941829 43 H 2.128704 7.013677 3.759008 6.533451 4.522015 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718578 2.379847 3.252111 46 H 4.351667 7.432437 6.365635 2.576280 3.053653 47 H 4.501211 8.585662 6.689819 3.866925 2.513064 48 H 3.200022 7.616004 5.753001 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279486 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469164 0.000000 41 H 8.187347 8.843055 10.147167 7.398589 5.472377 42 H 10.990457 12.196713 13.897858 11.612063 9.505236 43 H 9.597239 11.068599 13.046729 11.520559 9.212956 44 H 5.528234 6.684825 8.665952 8.017244 5.814997 45 H 4.820989 5.454452 7.177299 6.353744 4.313750 46 H 5.806225 6.818433 8.372644 6.278722 3.955070 47 H 5.431140 6.955524 8.830826 7.476240 5.102166 48 H 6.719081 8.079684 9.865098 7.988510 5.618478 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380586 6.440124 6.187561 4.648969 4.321501 47 H 4.729875 6.819841 6.074911 4.773850 4.900835 48 H 3.322965 5.107481 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245709525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847438780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000036 0.000017 -0.000024 Rot= 1.000000 -0.000001 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2410 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 0.000001165 -0.000000181 2 9 0.000001234 0.000001530 0.000000534 3 9 0.000000560 0.000000442 0.000000226 4 8 0.000000037 -0.000000147 0.000000018 5 7 0.000001133 -0.000000313 0.000000638 6 7 0.000001151 -0.000000804 0.000000780 7 7 0.000002192 -0.000000607 0.000001205 8 7 -0.000000595 0.000000091 -0.000000432 9 7 -0.000002385 -0.000003024 -0.000001024 10 6 0.000001742 -0.000000960 0.000000876 11 6 0.000001796 -0.000000116 0.000001094 12 6 0.000000827 0.000000148 0.000000362 13 6 0.000000178 0.000000472 0.000000096 14 6 0.000000060 0.000001002 -0.000000126 15 6 -0.000000612 0.000001255 -0.000000383 16 6 -0.000000313 0.000000687 -0.000000192 17 6 -0.000000709 0.000000470 -0.000000382 18 6 -0.000000752 0.000000060 -0.000000343 19 6 -0.000001867 -0.000002700 -0.000000701 20 6 -0.000001106 -0.000000693 -0.000000556 21 6 -0.000001198 -0.000000880 -0.000000607 22 6 -0.000001644 -0.000001470 -0.000000699 23 6 -0.000001747 -0.000001913 -0.000000763 24 6 -0.000001651 -0.000001663 -0.000000811 25 6 -0.000001409 -0.000001059 -0.000000634 26 6 0.000000628 0.000000694 0.000000269 27 6 0.000000463 0.000000394 0.000000240 28 6 0.000000637 0.000000770 0.000000323 29 6 0.000001213 0.000001243 0.000000455 30 6 0.000001307 0.000001521 0.000000615 31 6 0.000001022 0.000001317 0.000000434 32 1 0.000001724 -0.000001580 0.000001063 33 1 0.000002004 0.000000540 0.000001008 34 1 -0.000000277 -0.000000342 -0.000000130 35 1 0.000000228 0.000001435 -0.000000005 36 1 -0.000000749 0.000000536 -0.000000457 37 1 -0.000001015 -0.000000596 -0.000000481 38 1 -0.000001575 -0.000001684 -0.000000659 39 1 -0.000001780 -0.000002044 -0.000000792 40 1 -0.000001246 -0.000000914 -0.000000614 41 1 0.000000113 0.000000032 0.000000064 42 1 0.000001334 0.000001464 0.000000590 43 1 0.000001642 0.000001965 0.000000710 44 1 0.000001033 0.000000668 0.000000501 45 1 0.000000640 -0.000000151 0.000000341 46 1 -0.000000846 0.000000756 -0.000000528 47 1 -0.000000834 0.000001583 -0.000000589 48 1 -0.000000383 0.000001420 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003024 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000039 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= -1.86D-11 DEPred=-2.89D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00182 0.00257 0.00352 0.00686 Eigenvalues --- 0.00860 0.01128 0.01361 0.01693 0.01747 Eigenvalues --- 0.01836 0.01875 0.01948 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02221 0.02229 0.02234 Eigenvalues --- 0.02243 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02331 0.02415 Eigenvalues --- 0.02510 0.02612 0.02752 0.03745 0.04601 Eigenvalues --- 0.04876 0.05010 0.05369 0.05479 0.05606 Eigenvalues --- 0.05703 0.05975 0.06475 0.06744 0.07228 Eigenvalues --- 0.07576 0.08186 0.08304 0.09544 0.12789 Eigenvalues --- 0.15346 0.15590 0.15784 0.15921 0.15995 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16049 0.16302 0.16664 0.17187 Eigenvalues --- 0.19121 0.19522 0.20808 0.22043 0.22283 Eigenvalues --- 0.22766 0.22967 0.23112 0.23758 0.24231 Eigenvalues --- 0.24363 0.24605 0.24894 0.24993 0.25000 Eigenvalues --- 0.25574 0.25760 0.25943 0.26058 0.27828 Eigenvalues --- 0.29612 0.29792 0.30628 0.31258 0.32190 Eigenvalues --- 0.33579 0.34644 0.34690 0.34996 0.35040 Eigenvalues --- 0.35119 0.35230 0.35417 0.35843 0.35951 Eigenvalues --- 0.35993 0.36006 0.36019 0.36040 0.36185 Eigenvalues --- 0.36460 0.36500 0.36592 0.37115 0.38615 Eigenvalues --- 0.39200 0.40714 0.41693 0.42514 0.42907 Eigenvalues --- 0.43521 0.44280 0.46120 0.46391 0.47105 Eigenvalues --- 0.47267 0.47608 0.47993 0.48312 0.48510 Eigenvalues --- 0.48838 0.50298 0.51462 0.52787 0.53113 Eigenvalues --- 0.53230 0.53979 0.55033 0.56223 0.61562 Eigenvalues --- 0.64507 0.69146 1.28933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.26480619D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64777 0.35223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 0.00000 -0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 0.00000 -0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 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-0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.304621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090854 6.694014 2 9 0 -1.723574 11.016842 3.033699 3 9 0 2.311092 9.211231 -0.086305 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081525 11.278828 4.989413 6 7 0 2.355147 11.067812 5.378251 7 7 0 2.183445 13.004713 4.225259 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564416 4.011003 12.041777 10 6 0 2.971836 12.129535 4.897520 11 6 0 1.001216 12.430691 4.301013 12 6 0 0.044774 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252289 8.309443 4.388234 15 6 0 -1.246124 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369014 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813716 4.524058 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191050 6.311984 10.084736 22 6 0 0.701834 5.700206 10.942723 23 6 0 1.886967 5.155116 10.439302 24 6 0 2.162973 5.231863 9.071949 25 6 0 1.260664 5.843310 8.221572 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305870 9.653690 0.684415 29 6 0 0.399082 10.549145 0.148835 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028193 12.281064 5.043843 33 1 0 0.073630 12.798906 3.895183 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084130 8.959719 4.117376 36 1 0 -2.727611 7.220876 8.972586 37 1 0 -1.093634 6.747486 10.489829 38 1 0 0.493912 5.647096 12.001431 39 1 0 3.079450 4.810913 8.684743 40 1 0 1.467134 5.898084 7.163143 41 1 0 1.944563 8.498209 2.371688 42 1 0 0.505973 10.884640 -0.871750 43 1 0 -1.366775 11.708193 0.598866 44 1 0 -0.910058 10.827567 5.197703 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388009 6.452608 3.714428 47 1 0 -2.155302 6.497317 3.620379 48 1 0 -1.183252 7.378024 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831682 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378448 3.429583 5.616913 3.004803 0.000000 6 N 6.182105 4.704836 5.771500 3.121707 1.348271 7 N 7.489342 4.542714 5.744248 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329668 12.577364 13.255322 9.032117 10.426978 10 C 7.350246 5.172890 5.813054 4.229628 2.074951 11 C 6.307639 3.321075 5.597255 4.117204 1.344296 12 C 3.965833 2.911060 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481898 5.006191 5.942428 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465565 12.345006 8.002625 9.420421 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690851 8.614026 10.868138 6.119337 7.228506 22 C 6.061819 9.833711 11.685738 6.999554 8.167440 23 C 6.750437 10.111320 11.288062 6.793366 8.237103 24 C 6.282527 9.221263 9.986537 5.628551 7.375799 25 C 4.970173 7.911076 9.025913 4.496457 6.326435 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942608 30 C 6.820056 2.344409 3.600930 4.776706 4.389520 31 C 5.518316 1.357313 4.053500 3.666055 3.355978 32 H 8.263884 6.222681 6.220188 4.910165 3.112923 33 H 6.232688 2.673546 5.807744 4.648884 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119538 10.555262 6.063910 6.844133 37 H 4.413466 8.614993 11.380546 6.625194 7.451104 38 H 6.757563 10.685113 12.732579 8.021476 9.012773 39 H 7.105233 9.670413 9.842990 5.803608 7.712398 40 H 4.909900 7.309898 8.015217 3.633682 5.816029 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251840 2.556107 4.497887 5.740971 5.045338 44 H 3.700213 2.319600 6.396021 3.345315 2.052662 45 H 3.617025 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804098 5.416707 2.555040 5.203606 47 H 3.541518 4.577847 6.407301 3.897239 5.934151 48 H 4.647023 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780770 11.995493 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830611 0.000000 11 C 2.202501 1.316399 5.756769 11.720946 2.080831 12 C 2.435732 3.585620 3.288215 9.919185 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135662 10.288717 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431944 8.090094 2.300827 7.744171 7.689355 18 C 5.708337 7.603122 1.376160 6.844831 7.014870 19 C 8.852881 11.076985 6.466732 1.158931 9.957798 20 C 6.183378 8.269089 2.455416 5.378752 7.478788 21 C 7.159051 9.206753 3.726275 4.819549 8.411597 22 C 7.906199 10.033708 4.865290 3.500815 9.112281 23 C 7.797012 10.015907 5.071484 2.586650 8.973896 24 C 6.909315 9.160132 4.230316 3.503487 8.102962 25 C 6.047957 8.252740 2.851618 4.822716 7.313963 26 C 3.660010 4.168026 4.416994 11.331583 4.287133 27 C 4.040344 4.525594 5.179528 11.554463 4.492811 28 C 5.013265 4.953491 6.521648 12.881406 5.162897 29 C 5.607317 5.082421 7.185223 13.935879 5.627318 30 C 5.335910 4.756029 6.661275 13.759928 5.457774 31 C 4.413720 4.287570 5.338181 12.519257 4.809558 32 H 2.093536 2.144024 6.855706 10.843435 1.077154 33 H 3.225135 2.145373 6.092410 12.481179 3.138843 34 H 3.450932 5.364177 1.995170 8.158931 4.689765 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317963 8.950327 3.339809 7.701482 8.554811 37 H 7.529112 9.441238 4.069136 5.620881 8.761759 38 H 8.758703 10.837800 5.823074 3.479429 9.931147 39 H 7.113809 9.371669 4.865504 3.484928 8.241169 40 H 5.540802 7.723240 2.495556 5.635666 6.799129 41 H 3.976287 4.878664 4.934906 10.782836 4.541106 42 H 6.520391 5.769586 8.253938 14.945238 6.396461 43 H 6.091412 5.237915 7.413481 14.645941 6.122050 44 H 3.279005 3.905812 3.767053 10.645554 4.105402 45 H 2.599795 4.192899 2.687522 8.939256 3.800783 46 H 5.620793 7.057153 2.928841 9.535609 6.701923 47 H 6.657603 7.844540 3.443106 10.479355 7.722727 48 H 5.898799 6.796931 4.135812 11.232177 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059635 4.642823 4.775276 3.903996 4.685478 18 C 6.701333 4.261537 4.243359 3.657516 4.328798 19 C 10.728989 8.843297 8.894509 8.885684 9.193777 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503618 6.289253 6.503709 6.129127 6.732221 22 C 9.460516 7.365745 7.566232 7.320385 7.834972 23 C 9.560184 7.552854 7.595950 7.511333 7.870763 24 C 8.714048 6.707592 6.562473 6.562979 6.804667 25 C 7.670181 5.508678 5.308912 5.204923 5.503906 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661542 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929055 5.585205 5.825825 4.937391 5.690510 37 H 8.659599 6.449464 6.798043 6.300345 7.019205 38 H 10.274773 8.229360 8.528025 8.252156 8.814282 39 H 9.033114 7.165574 6.900370 7.033041 7.137527 40 H 7.147295 5.020245 4.586419 4.572749 4.724583 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379018 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825089 8.127480 7.909770 12.699385 9.051039 31 C 4.495733 6.774633 6.558645 11.440326 7.717162 32 H 7.043093 8.465489 7.693703 10.053681 7.990198 33 H 5.483048 7.204111 7.028730 11.452367 8.019250 34 H 2.498466 4.243899 3.233193 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672352 8.596873 13.568337 9.808872 44 H 3.049301 4.665486 4.602089 9.545812 5.747068 45 H 2.623374 3.921545 3.446822 7.860629 4.308937 46 H 2.745622 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528903 4.396531 9.376483 5.559689 48 H 3.427317 5.715039 5.377688 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055097 9.015265 7.911964 6.700157 27 C 8.711418 9.628437 9.393110 8.173885 7.079439 28 C 10.088300 11.010349 10.757911 9.520394 8.445695 29 C 10.817760 11.836887 11.713371 10.535975 9.383831 30 C 10.270428 11.383240 11.420369 10.341301 9.107802 31 C 8.912953 10.044797 10.136569 9.106828 7.846110 32 H 8.879331 9.442941 9.191026 8.330421 7.694274 33 H 8.969993 10.022674 10.224539 9.403425 8.276895 34 H 5.160747 6.037925 5.861529 4.729842 3.552047 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264310 5.280518 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101419 8.733039 7.457225 6.460444 42 H 11.892838 12.903429 12.754390 11.557538 10.424637 43 H 10.976481 12.139622 12.262293 11.233660 9.970252 44 H 6.692575 7.867229 8.214281 7.467611 6.220823 45 H 5.283428 6.336363 6.570609 5.817244 4.652515 46 H 6.374903 7.348613 7.216851 6.058115 4.837738 47 H 6.758738 7.900337 8.039848 7.068839 5.767801 48 H 7.786845 8.873841 8.856173 7.736180 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329212 33 H 3.348082 4.237514 4.660454 4.382062 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235669 8.262804 9.533170 9.935400 9.105492 37 H 8.309226 9.146103 10.504751 11.118317 10.448017 38 H 10.029812 10.650168 12.032744 12.826657 12.324538 39 H 8.139322 8.219536 9.518578 10.628895 10.573997 40 H 5.883814 6.142770 7.490294 8.483728 8.304192 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310285 8.046203 5.279225 5.197183 37 H 9.072868 9.301202 9.026159 5.700331 6.817860 38 H 10.971869 10.242495 10.818331 7.063396 8.931859 39 H 9.411366 8.364175 9.786872 4.994565 8.045868 40 H 7.099413 7.196728 7.761621 2.741969 5.591224 41 H 3.357700 5.078574 4.931270 3.150424 4.414838 42 H 3.376614 7.024975 5.155092 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351665 7.432435 6.365632 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513065 48 H 3.200021 7.616004 5.752999 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293865 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843070 10.147176 7.398566 5.472351 42 H 10.990459 12.196732 13.897870 11.612041 9.505213 43 H 9.597243 11.068621 13.046745 11.520538 9.212934 44 H 5.528243 6.684861 8.665976 8.017216 5.814964 45 H 4.820999 5.454493 7.177326 6.353711 4.313706 46 H 5.806221 6.818425 8.372637 6.278732 3.955084 47 H 5.431132 6.955507 8.830812 7.476254 5.102186 48 H 6.719077 8.079680 9.865094 7.988515 5.618485 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187559 4.648968 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245979592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847708826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2613 29. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 0.000001145 -0.000000189 2 9 0.000001206 0.000001534 0.000000545 3 9 0.000000515 0.000000466 0.000000274 4 8 -0.000000025 -0.000000137 -0.000000038 5 7 0.000001222 -0.000000282 0.000000767 6 7 0.000001220 -0.000000922 0.000000691 7 7 0.000002131 -0.000000579 0.000001238 8 7 -0.000000486 0.000000115 -0.000000409 9 7 -0.000002356 -0.000003059 -0.000000992 10 6 0.000001608 -0.000000992 0.000000934 11 6 0.000001908 0.000000041 0.000000911 12 6 0.000000817 0.000000171 0.000000413 13 6 0.000000341 0.000000412 0.000000179 14 6 -0.000000034 0.000000973 -0.000000123 15 6 -0.000000588 0.000001197 -0.000000421 16 6 -0.000000393 0.000000731 -0.000000230 17 6 -0.000000714 0.000000542 -0.000000410 18 6 -0.000000921 0.000000017 -0.000000400 19 6 -0.000002154 -0.000002494 -0.000000974 20 6 -0.000001114 -0.000000668 -0.000000495 21 6 -0.000001163 -0.000000928 -0.000000383 22 6 -0.000001363 -0.000001557 -0.000000740 23 6 -0.000001766 -0.000001911 -0.000000728 24 6 -0.000001648 -0.000001759 -0.000000544 25 6 -0.000001189 -0.000001173 -0.000000644 26 6 0.000000618 0.000000702 0.000000298 27 6 0.000000497 0.000000429 0.000000154 28 6 0.000000717 0.000000734 0.000000278 29 6 0.000001146 0.000001257 0.000000515 30 6 0.000001337 0.000001538 0.000000521 31 6 0.000001014 0.000001307 0.000000413 32 1 0.000001710 -0.000001590 0.000001074 33 1 0.000001972 0.000000508 0.000001021 34 1 -0.000000300 -0.000000287 -0.000000110 35 1 0.000000244 0.000001441 0.000000003 36 1 -0.000000719 0.000000537 -0.000000457 37 1 -0.000001021 -0.000000554 -0.000000508 38 1 -0.000001578 -0.000001646 -0.000000748 39 1 -0.000001858 -0.000002032 -0.000000807 40 1 -0.000001279 -0.000000932 -0.000000647 41 1 0.000000117 0.000000018 0.000000071 42 1 0.000001334 0.000001464 0.000000597 43 1 0.000001650 0.000001957 0.000000713 44 1 0.000001039 0.000000641 0.000000508 45 1 0.000000601 -0.000000138 0.000000355 46 1 -0.000000859 0.000000749 -0.000000530 47 1 -0.000000849 0.000001583 -0.000000595 48 1 -0.000000395 0.000001433 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003059 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000035 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= -1.36D-12 DEPred=-9.30D-12 R= 1.47D-01 Trust test= 1.47D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00142 0.00237 0.00258 0.00355 0.00677 Eigenvalues --- 0.00856 0.01126 0.01357 0.01694 0.01741 Eigenvalues --- 0.01835 0.01873 0.01947 0.02110 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02235 Eigenvalues --- 0.02240 0.02256 0.02265 0.02272 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02331 0.02416 Eigenvalues --- 0.02509 0.02612 0.02745 0.03742 0.04604 Eigenvalues --- 0.04816 0.05012 0.05365 0.05466 0.05605 Eigenvalues --- 0.05703 0.05977 0.06467 0.06741 0.07221 Eigenvalues --- 0.07579 0.08183 0.08303 0.09542 0.12786 Eigenvalues --- 0.15237 0.15582 0.15783 0.15916 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16051 0.16292 0.16644 0.17189 Eigenvalues --- 0.19108 0.19528 0.20746 0.22044 0.22273 Eigenvalues --- 0.22795 0.22948 0.23103 0.23746 0.24235 Eigenvalues --- 0.24368 0.24606 0.24885 0.24992 0.25000 Eigenvalues --- 0.25578 0.25725 0.25943 0.26064 0.27816 Eigenvalues --- 0.29594 0.29777 0.30623 0.31260 0.32184 Eigenvalues --- 0.33569 0.34648 0.34687 0.34998 0.35041 Eigenvalues --- 0.35119 0.35231 0.35418 0.35843 0.35950 Eigenvalues --- 0.35992 0.36002 0.36019 0.36044 0.36184 Eigenvalues --- 0.36457 0.36499 0.36587 0.37110 0.38609 Eigenvalues --- 0.39204 0.40690 0.41613 0.42402 0.42915 Eigenvalues --- 0.43516 0.44315 0.46123 0.46374 0.47156 Eigenvalues --- 0.47271 0.47610 0.47982 0.48301 0.48512 Eigenvalues --- 0.48834 0.50264 0.51382 0.52784 0.53103 Eigenvalues --- 0.53196 0.53949 0.55008 0.56226 0.61552 Eigenvalues --- 0.64438 0.69082 1.28923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.53631848D-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= 1.42437525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 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A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 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D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.976928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900788 8.090858 6.694012 2 9 0 -1.723580 11.016832 3.033696 3 9 0 2.311106 9.211249 -0.086299 4 8 0 1.182475 8.320960 4.470135 5 7 0 1.081514 11.278830 4.989417 6 7 0 2.355136 11.067820 5.378254 7 7 0 2.183426 13.004724 4.225269 8 7 0 -0.474352 7.323280 6.509521 9 7 0 3.564408 4.010990 12.041776 10 6 0 2.971820 12.129548 4.897527 11 6 0 1.001199 12.430695 4.301020 12 6 0 0.044767 10.309819 5.235367 13 6 0 0.064246 9.133172 4.230340 14 6 0 -1.252286 8.309435 4.388230 15 6 0 -1.246112 7.079319 3.480126 16 6 0 -1.420539 7.885665 5.816480 17 6 0 -2.169497 7.369021 8.064577 18 6 0 -0.874051 7.026978 7.792588 19 6 0 2.813710 4.524048 11.323206 20 6 0 0.071483 6.388576 8.713486 21 6 0 -0.191024 6.312031 10.084741 22 6 0 0.701858 5.700250 10.942728 23 6 0 1.886965 5.155109 10.439301 24 6 0 2.162948 5.231808 9.071940 25 6 0 1.260641 5.843260 8.221563 26 6 0 0.183189 9.635531 2.803988 27 6 0 1.216705 9.193205 1.985006 28 6 0 1.305879 9.653701 0.684418 29 6 0 0.399087 10.549152 0.148837 30 6 0 -0.633364 11.001696 0.958255 31 6 0 -0.719157 10.539114 2.255739 32 1 0 4.028176 12.281082 5.043852 33 1 0 0.073612 12.798906 3.895190 34 1 0 1.028599 7.882522 5.322468 35 1 0 -2.084129 8.959708 4.117369 36 1 0 -2.727603 7.220885 8.972587 37 1 0 -1.093586 6.747575 10.489838 38 1 0 0.493955 5.647177 12.001442 39 1 0 3.079404 4.810820 8.684730 40 1 0 1.467093 5.897997 7.163129 41 1 0 1.944573 8.498220 2.371692 42 1 0 0.505980 10.884649 -0.871747 43 1 0 -1.366777 11.708190 0.598865 44 1 0 -0.910067 10.827560 5.197701 45 1 0 0.190123 9.913120 6.237514 46 1 0 -0.387996 6.452603 3.714427 47 1 0 -2.155289 6.497307 3.620371 48 1 0 -1.183236 7.378017 2.435284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831673 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378433 3.429583 5.616911 3.004804 0.000000 6 N 6.182092 4.704836 5.771494 3.121707 1.348271 7 N 7.489326 4.542715 5.744247 4.795780 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514179 9 N 9.329666 12.577367 13.255327 9.032121 10.426987 10 C 7.350232 5.172890 5.813049 4.229629 2.074951 11 C 6.307623 3.321076 5.597255 4.117206 1.344297 12 C 3.965820 2.911061 5.887553 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790720 2.436165 3.824311 15 C 3.753695 3.991401 5.469764 2.901693 5.033060 16 C 1.733004 4.199991 7.108105 2.962737 4.296263 17 C 1.712975 6.230180 9.481898 5.006188 5.942415 18 C 2.538970 6.267990 8.774573 4.116113 5.455296 19 C 8.173558 11.465567 12.345010 8.002628 9.420429 20 C 3.976234 7.543409 9.508923 4.793166 6.229241 21 C 4.690852 8.614008 10.868127 6.119322 7.228470 22 C 6.061819 9.833697 11.685728 6.999542 8.167412 23 C 6.750435 10.111321 11.288065 6.793368 8.237108 24 C 6.282525 9.221279 9.986553 5.628569 7.375837 25 C 4.970171 7.911093 9.025929 4.496478 6.326475 26 C 5.198963 2.365698 3.614112 2.345787 2.878111 27 C 6.351665 3.615334 2.342722 2.633980 3.659863 28 C 7.500250 4.068766 1.341734 4.015355 4.606995 29 C 7.731216 3.612043 2.345440 4.924648 4.942606 30 C 6.820052 2.344409 3.600930 4.776706 4.389519 31 C 5.518310 1.357313 4.053500 3.666056 3.355978 32 H 8.263870 6.222681 6.220182 4.910167 3.112923 33 H 6.232670 2.673548 5.807746 4.648886 2.126929 34 H 4.167087 4.757822 5.715339 0.970761 3.413010 35 H 2.839177 2.352892 6.087051 3.347110 4.019961 36 H 2.445148 7.119530 10.555263 6.063906 6.844117 37 H 4.413466 8.614959 11.380523 6.625166 7.451038 38 H 6.757564 10.685090 12.732563 8.021457 9.012727 39 H 7.105231 9.670441 9.843018 5.803640 7.712462 40 H 4.909897 7.309930 8.015248 3.633727 5.816103 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755115 4.498987 2.583733 5.963711 5.902530 43 H 7.251834 2.556107 4.497887 5.740971 5.045337 44 H 3.700197 2.319601 6.396020 3.345315 2.052662 45 H 3.617010 3.891645 6.706848 2.577473 2.053653 46 H 4.227993 4.804099 5.416715 2.555040 5.203607 47 H 3.541532 4.577845 6.407306 3.897240 5.934151 48 H 4.647030 3.727069 4.682900 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675357 0.000000 9 N 9.780783 11.995506 7.608463 0.000000 10 C 1.318584 1.356256 6.129832 10.830625 0.000000 11 C 2.202501 1.316399 5.756771 11.720955 2.080831 12 C 2.435732 3.585620 3.288216 9.919190 3.463119 13 C 3.210724 4.413599 2.959808 9.975291 4.228167 14 C 4.647830 5.820344 2.465270 10.012689 5.718017 15 C 5.699124 6.886754 3.135660 10.288712 6.730883 16 C 4.957204 6.459511 1.300712 8.866630 6.176394 17 C 6.431932 8.090078 2.300828 7.744169 7.689341 18 C 5.708333 7.603116 1.376160 6.844831 7.014865 19 C 8.852892 11.076996 6.466732 1.158931 9.957810 20 C 6.183378 8.269087 2.455417 5.378750 7.478787 21 C 7.159014 9.206713 3.726272 4.819548 8.411556 22 C 7.906169 10.033675 4.865288 3.500814 9.112248 23 C 7.797020 10.015913 5.071484 2.586649 8.973904 24 C 6.909362 9.160178 4.230319 3.503487 8.103012 25 C 6.048004 8.252785 2.851622 4.822716 7.314011 26 C 3.660008 4.168027 4.416994 11.331586 4.287132 27 C 4.040340 4.525595 5.179530 11.554467 4.492808 28 C 5.013260 4.953491 6.521649 12.881410 5.162893 29 C 5.607313 5.082421 7.185224 13.935883 5.627315 30 C 5.335907 4.756028 6.661275 13.759932 5.457772 31 C 4.413718 4.287571 5.338181 12.519260 4.809557 32 H 2.093536 2.144024 6.855709 10.843452 1.077154 33 H 3.225135 2.145373 6.092411 12.481186 3.138843 34 H 3.450933 5.364180 1.995171 8.158934 4.689767 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317949 8.950309 3.339809 7.701478 8.554795 37 H 7.529043 9.441162 4.069129 5.620882 8.761684 38 H 8.758652 10.837743 5.823070 3.479428 9.931091 39 H 7.113887 9.371746 4.865509 3.484927 8.241254 40 H 5.540890 7.723323 2.495564 5.635666 6.799219 41 H 3.976282 4.878665 4.934908 10.782840 4.541104 42 H 6.520387 5.769585 8.253939 14.945242 6.396457 43 H 6.091410 5.237914 7.413481 14.645945 6.122048 44 H 3.279005 3.905811 3.767054 10.645559 4.105402 45 H 2.599796 4.192899 2.687524 8.939261 3.800784 46 H 5.620794 7.057156 2.928837 9.535603 6.701925 47 H 6.657603 7.844541 3.443104 10.479350 7.722727 48 H 5.898796 6.796933 4.135809 11.232172 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368308 2.891597 2.505335 1.499263 2.477734 17 C 7.059619 4.642810 4.775271 3.903996 4.685484 18 C 6.701326 4.261532 4.243356 3.657515 4.328799 19 C 10.728996 8.843301 8.894511 8.885683 9.193773 20 C 7.539326 5.241581 5.256564 4.914256 5.440702 21 C 8.503581 6.289224 6.503693 6.129123 6.732227 22 C 9.460486 7.365723 7.566219 7.320381 7.834976 23 C 9.560189 7.552857 7.595952 7.511333 7.870760 24 C 8.714087 6.707621 6.562491 6.562983 6.804658 25 C 7.670220 5.508708 5.308931 5.204927 5.503896 26 C 3.274629 2.526941 1.516902 2.515738 3.005708 27 C 3.986441 3.631131 2.524537 3.557028 3.573424 28 C 4.569938 4.767812 3.792909 4.697816 4.577781 29 C 4.598192 5.104470 4.333103 5.071076 5.083690 30 C 3.985965 4.385458 3.832047 4.404096 4.703226 31 C 3.274275 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827094 3.681035 4.707063 5.884524 34 H 4.661544 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929037 5.585191 5.825820 4.937392 5.690517 37 H 8.659530 6.449411 6.798012 6.300335 7.019215 38 H 10.274723 8.229324 8.528004 8.252150 8.814289 39 H 9.033181 7.165621 6.900399 7.033048 7.137512 40 H 7.147368 5.020303 4.586457 4.572758 4.724564 41 H 4.480694 3.884815 2.719075 3.784438 3.663657 42 H 5.421532 6.151421 5.412401 6.114783 6.040626 43 H 4.453681 5.044309 4.676126 5.091554 5.453684 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157062 2.841162 4.206707 46 H 6.165350 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598854 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219823 0.000000 21 C 4.712333 3.018716 2.496325 3.709326 1.398252 22 C 5.963139 4.394682 3.763918 2.447066 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521083 4.934828 3.752697 2.447982 2.416780 25 C 4.140600 3.757451 2.478330 3.711136 1.397661 26 C 3.835242 6.192415 5.727865 10.277353 6.743691 27 C 4.831657 7.194108 6.541545 10.561886 7.379019 28 C 6.074320 8.471408 7.885293 11.906750 8.755039 29 C 6.521302 8.908973 8.511964 12.922802 9.527378 30 C 5.825088 8.127475 7.909768 12.699388 9.051039 31 C 4.495732 6.774628 6.558643 11.440329 7.717161 32 H 7.043092 8.465475 7.693698 10.053695 7.990198 33 H 5.483045 7.204095 7.028722 11.452373 8.019247 34 H 2.498466 4.243897 3.233192 7.104564 3.827133 35 H 2.116813 4.256528 4.325155 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595793 2.931682 37 H 4.821040 2.725008 2.720555 4.572257 2.154459 38 H 6.850538 5.055455 4.635703 2.665087 3.396883 39 H 6.158817 5.871963 4.619208 2.667281 3.396724 40 H 3.755357 4.025084 2.674280 4.583378 2.142896 41 H 4.854459 7.114043 6.284530 9.832551 6.940996 42 H 7.578770 9.968736 9.584196 13.946316 10.596233 43 H 6.468237 8.672347 8.596870 13.568340 9.808871 44 H 3.049297 4.665473 4.602082 9.545815 5.747065 45 H 2.623371 3.921531 3.446815 7.860634 4.308935 46 H 2.745622 4.789298 4.146993 8.477249 5.020539 47 H 2.700054 4.528914 4.396535 9.376479 5.559691 48 H 3.427317 5.715044 5.377688 10.154598 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012182 9.055085 9.015267 7.911981 6.700175 27 C 8.711405 9.628427 9.393112 8.173902 7.079456 28 C 10.088288 11.010338 10.757914 9.520411 8.445712 29 C 10.817746 11.836875 11.713373 10.535992 9.383848 30 C 10.270413 11.383228 11.420371 10.341318 9.107819 31 C 8.912936 10.044784 10.136570 9.106845 7.846127 32 H 8.879289 9.442907 9.191036 8.330476 7.694326 33 H 8.969957 10.022645 10.224542 9.403459 8.276929 34 H 5.160733 6.037914 5.861531 4.729860 3.552068 35 H 6.797321 8.060479 8.379222 7.515495 6.143626 36 H 2.914985 4.237333 5.264306 5.280510 4.285789 37 H 1.080935 2.127350 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296465 9.101409 8.733042 7.457242 6.460462 42 H 11.892825 12.903418 12.754393 11.557554 10.424653 43 H 10.976465 12.139609 12.262295 11.233676 9.970268 44 H 6.692547 7.867207 8.214283 7.467636 6.220849 45 H 5.283395 6.336338 6.570612 5.817274 4.652549 46 H 6.374908 7.348616 7.216845 6.058102 4.837724 47 H 6.758753 7.900349 8.039845 7.068823 5.767783 48 H 7.786848 8.873843 8.856169 7.736172 6.465990 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176476 5.772235 6.334907 6.329210 33 H 3.348085 4.237517 4.660456 4.382064 3.515020 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235665 8.262803 9.533169 9.935398 9.105487 37 H 8.309196 9.146077 10.504726 11.118290 10.447987 38 H 10.029791 10.650149 12.032726 12.826637 12.324517 39 H 8.139351 8.219565 9.518607 10.628924 10.574026 40 H 5.883849 6.142804 7.490326 8.483759 8.304223 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359491 3.616194 4.721990 5.487681 5.324560 47 H 3.997925 4.616560 5.528320 5.915558 5.449096 48 H 2.664475 3.042593 3.799996 4.217545 3.951586 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331269 5.207683 0.000000 35 H 2.797023 7.017846 4.409609 3.507373 0.000000 36 H 7.756324 9.310269 8.046185 5.279222 5.197183 37 H 9.072836 9.301124 9.026093 5.700306 6.817850 38 H 10.971847 10.242435 10.818283 7.063378 8.931852 39 H 9.411395 8.364268 9.786930 4.994593 8.045877 40 H 7.099445 7.196822 7.761685 2.742015 5.591234 41 H 3.357700 5.078571 4.931272 3.150424 4.414838 42 H 3.376613 7.024970 5.155095 6.903202 5.941829 43 H 2.128704 7.013675 3.759008 6.533451 4.522015 44 H 2.962227 5.150014 2.559368 3.528065 2.456504 45 H 4.131972 4.665054 3.718578 2.379849 3.252112 46 H 4.351668 7.432437 6.365636 2.576277 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200023 7.616003 5.753002 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279493 0.000000 38 H 4.693501 2.452775 0.000000 39 H 6.293855 4.941992 4.287730 0.000000 40 H 4.756012 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843047 10.147159 7.398596 5.472387 42 H 10.990457 12.196705 13.897851 11.612070 9.505243 43 H 9.597238 11.068590 13.046723 11.520567 9.212964 44 H 5.528228 6.684809 8.665941 8.017257 5.815013 45 H 4.820983 5.454433 7.177287 6.353761 4.313771 46 H 5.806227 6.818435 8.372644 6.278712 3.955058 47 H 5.431145 6.955533 8.830831 7.476228 5.102151 48 H 6.719084 8.079686 9.865098 7.988503 5.618470 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380587 6.440126 6.187563 4.648968 4.321500 47 H 4.729876 6.819842 6.074912 4.773850 4.900834 48 H 3.322965 5.107483 4.707072 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246443602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848172844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000027 0.000008 -0.000012 Rot= 1.000000 -0.000000 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 0.000001222 -0.000000254 2 9 0.000001283 0.000001522 0.000000505 3 9 0.000000584 0.000000431 0.000000199 4 8 -0.000000018 -0.000000167 0.000000075 5 7 0.000001240 -0.000000232 0.000000622 6 7 0.000001026 -0.000000782 0.000000744 7 7 0.000002194 -0.000000538 0.000001155 8 7 -0.000000764 0.000000145 -0.000000360 9 7 -0.000002335 -0.000003062 -0.000000980 10 6 0.000001783 -0.000001046 0.000000945 11 6 0.000001677 -0.000000241 0.000001140 12 6 0.000000878 0.000000201 0.000000401 13 6 0.000000156 0.000000490 0.000000048 14 6 0.000000015 0.000001009 -0.000000119 15 6 -0.000000590 0.000001243 -0.000000377 16 6 -0.000000129 0.000000601 -0.000000115 17 6 -0.000000632 0.000000458 -0.000000371 18 6 -0.000000551 -0.000000017 -0.000000455 19 6 -0.000001911 -0.000002668 -0.000000732 20 6 -0.000001049 -0.000000715 -0.000000536 21 6 -0.000001234 -0.000000841 -0.000000792 22 6 -0.000001719 -0.000001435 -0.000000659 23 6 -0.000001656 -0.000001967 -0.000000725 24 6 -0.000001680 -0.000001623 -0.000000939 25 6 -0.000001539 -0.000000987 -0.000000633 26 6 0.000000634 0.000000713 0.000000212 27 6 0.000000393 0.000000430 0.000000301 28 6 0.000000650 0.000000747 0.000000366 29 6 0.000001200 0.000001258 0.000000436 30 6 0.000001277 0.000001527 0.000000662 31 6 0.000001067 0.000001236 0.000000490 32 1 0.000001748 -0.000001569 0.000001061 33 1 0.000002038 0.000000537 0.000001016 34 1 -0.000000259 -0.000000308 -0.000000163 35 1 0.000000249 0.000001419 0.000000007 36 1 -0.000000769 0.000000532 -0.000000416 37 1 -0.000001016 -0.000000615 -0.000000473 38 1 -0.000001584 -0.000001700 -0.000000614 39 1 -0.000001761 -0.000002045 -0.000000787 40 1 -0.000001249 -0.000000922 -0.000000519 41 1 0.000000104 0.000000043 0.000000048 42 1 0.000001338 0.000001470 0.000000568 43 1 0.000001637 0.000001973 0.000000701 44 1 0.000001070 0.000000639 0.000000506 45 1 0.000000627 -0.000000124 0.000000291 46 1 -0.000000882 0.000000771 -0.000000545 47 1 -0.000000833 0.000001576 -0.000000599 48 1 -0.000000387 0.000001410 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000055 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= -3.91D-11 DEPred=-7.98D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00170 0.00262 0.00354 0.00686 Eigenvalues --- 0.00862 0.01130 0.01365 0.01693 0.01749 Eigenvalues --- 0.01836 0.01875 0.01947 0.02110 0.02123 Eigenvalues --- 0.02182 0.02191 0.02221 0.02229 0.02234 Eigenvalues --- 0.02245 0.02256 0.02265 0.02272 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02415 Eigenvalues --- 0.02510 0.02612 0.02754 0.03746 0.04602 Eigenvalues --- 0.04901 0.05009 0.05372 0.05486 0.05604 Eigenvalues --- 0.05703 0.05977 0.06476 0.06746 0.07231 Eigenvalues --- 0.07575 0.08188 0.08305 0.09542 0.12788 Eigenvalues --- 0.15352 0.15586 0.15789 0.15922 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16051 0.16293 0.16677 0.17186 Eigenvalues --- 0.19114 0.19536 0.20835 0.22044 0.22286 Eigenvalues --- 0.22765 0.22978 0.23113 0.23756 0.24225 Eigenvalues --- 0.24362 0.24607 0.24887 0.24992 0.25001 Eigenvalues --- 0.25579 0.25743 0.25945 0.26053 0.27827 Eigenvalues --- 0.29604 0.29803 0.30638 0.31256 0.32196 Eigenvalues --- 0.33588 0.34652 0.34694 0.34997 0.35041 Eigenvalues --- 0.35121 0.35229 0.35418 0.35845 0.35952 Eigenvalues --- 0.35993 0.36006 0.36023 0.36038 0.36187 Eigenvalues --- 0.36462 0.36501 0.36598 0.37123 0.38618 Eigenvalues --- 0.39208 0.40724 0.41687 0.42658 0.42910 Eigenvalues --- 0.43534 0.44275 0.46121 0.46444 0.47110 Eigenvalues --- 0.47267 0.47609 0.48003 0.48319 0.48498 Eigenvalues --- 0.48842 0.50320 0.51490 0.52755 0.53095 Eigenvalues --- 0.53208 0.53910 0.55030 0.56227 0.61548 Eigenvalues --- 0.64533 0.69271 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.50143689D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36825 0.63175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 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0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.520339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090858 6.694014 2 9 0 -1.723577 11.016838 3.033697 3 9 0 2.311098 9.211236 -0.086302 4 8 0 1.182473 8.320959 4.470135 5 7 0 1.081520 11.278829 4.989415 6 7 0 2.355141 11.067816 5.378255 7 7 0 2.183438 13.004717 4.225262 8 7 0 -0.474354 7.323285 6.509524 9 7 0 3.564413 4.010996 12.041775 10 6 0 2.971830 12.129541 4.897524 11 6 0 1.001210 12.430692 4.301014 12 6 0 0.044770 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252288 8.309440 4.388233 15 6 0 -1.246119 7.079324 3.480130 16 6 0 -1.420541 7.885670 5.816483 17 6 0 -2.169500 7.369018 8.064578 18 6 0 -0.874054 7.026979 7.792590 19 6 0 2.813714 4.524053 11.323205 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191040 6.312000 10.084738 22 6 0 0.701843 5.700221 10.942724 23 6 0 1.886967 5.155113 10.439300 24 6 0 2.162964 5.231842 9.071944 25 6 0 1.260656 5.843292 8.221568 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216700 9.193199 1.985005 28 6 0 1.305874 9.653693 0.684416 29 6 0 0.399084 10.549146 0.148835 30 6 0 -0.633364 11.001695 0.958254 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028186 12.281072 5.043850 33 1 0 0.073624 12.798905 3.895182 34 1 0 1.028595 7.882522 5.322468 35 1 0 -2.084130 8.959715 4.117373 36 1 0 -2.727608 7.220882 8.972588 37 1 0 -1.093616 6.747518 10.489833 38 1 0 0.493928 5.647124 12.001435 39 1 0 3.079433 4.810879 8.684737 40 1 0 1.467119 5.898053 7.163137 41 1 0 1.944567 8.498213 2.371691 42 1 0 0.505976 10.884642 -0.871749 43 1 0 -1.366775 11.708191 0.598864 44 1 0 -0.910062 10.827566 5.197701 45 1 0 0.190126 9.913123 6.237514 46 1 0 -0.388004 6.452607 3.714429 47 1 0 -2.155296 6.497313 3.620377 48 1 0 -1.183245 7.378021 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378441 3.429583 5.616913 3.004803 0.000000 6 N 6.182098 4.704837 5.771500 3.121707 1.348271 7 N 7.489335 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514178 9 N 9.329667 12.577366 13.255322 9.032118 10.426982 10 C 7.350239 5.172891 5.813054 4.229628 2.074951 11 C 6.307632 3.321075 5.597254 4.117204 1.344296 12 C 3.965827 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753691 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296264 17 C 1.712975 6.230185 9.481897 5.006190 5.942422 18 C 2.538971 6.267993 8.774572 4.116114 5.455300 19 C 8.173559 11.465566 12.345006 8.002625 9.420425 20 C 3.976234 7.543411 9.508921 4.793166 6.229242 21 C 4.690852 8.614020 10.868133 6.119331 7.228493 22 C 6.061819 9.833707 11.685733 6.999548 8.167430 23 C 6.750436 10.111321 11.288062 6.793366 8.237105 24 C 6.282526 9.221269 9.986541 5.628557 7.375813 25 C 4.970172 7.911083 9.025917 4.496464 6.326450 26 C 5.198965 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731218 3.612043 2.345440 4.924648 4.942608 30 C 6.820055 2.344409 3.600930 4.776706 4.389520 31 C 5.518314 1.357313 4.053500 3.666056 3.355979 32 H 8.263877 6.222683 6.220188 4.910166 3.112923 33 H 6.232682 2.673547 5.807743 4.648884 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119535 10.555262 6.063908 6.844126 37 H 4.413466 8.614982 11.380537 6.625183 7.451080 38 H 6.757563 10.685105 12.732572 8.021468 9.012757 39 H 7.105232 9.670424 9.842998 5.803619 7.712422 40 H 4.909899 7.309910 8.015227 3.633698 5.816057 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251838 2.556107 4.497887 5.740971 5.045338 44 H 3.700206 2.319600 6.396021 3.345315 2.052662 45 H 3.617017 3.891644 6.706849 2.577473 2.053653 46 H 4.227990 4.804098 5.416710 2.555040 5.203606 47 H 3.541524 4.577847 6.407302 3.897240 5.934151 48 H 4.647026 3.727069 4.682898 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675356 0.000000 9 N 9.780775 11.995498 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830616 0.000000 11 C 2.202501 1.316399 5.756771 11.720950 2.080831 12 C 2.435732 3.585620 3.288216 9.919188 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012689 5.718017 15 C 5.699125 6.886753 3.135660 10.288713 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176394 17 C 6.431938 8.090087 2.300827 7.744170 7.689348 18 C 5.708335 7.603120 1.376160 6.844831 7.014867 19 C 8.852884 11.076990 6.466732 1.158931 9.957802 20 C 6.183378 8.269089 2.455417 5.378751 7.478787 21 C 7.159037 9.206739 3.726274 4.819548 8.411581 22 C 7.906187 10.033697 4.865290 3.500814 9.112268 23 C 7.797014 10.015910 5.071484 2.586650 8.973899 24 C 6.909332 9.160149 4.230317 3.503487 8.102980 25 C 6.047974 8.252757 2.851619 4.822716 7.313980 26 C 3.660011 4.168026 4.416994 11.331584 4.287133 27 C 4.040344 4.525594 5.179528 11.554463 4.492811 28 C 5.013265 4.953491 6.521648 12.881406 5.162897 29 C 5.607317 5.082421 7.185223 13.935880 5.627319 30 C 5.335911 4.756029 6.661275 13.759929 5.457775 31 C 4.413721 4.287571 5.338181 12.519258 4.809559 32 H 2.093536 2.144024 6.855707 10.843440 1.077154 33 H 3.225135 2.145373 6.092411 12.481183 3.138843 34 H 3.450933 5.364178 1.995170 8.158932 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317955 8.950319 3.339809 7.701481 8.554803 37 H 7.529086 9.441211 4.069134 5.620882 8.761731 38 H 8.758683 10.837780 5.823072 3.479428 9.931126 39 H 7.113838 9.371697 4.865505 3.484928 8.241200 40 H 5.540835 7.723270 2.495559 5.635666 6.799162 41 H 3.976287 4.878664 4.934906 10.782836 4.541106 42 H 6.520392 5.769586 8.253938 14.945238 6.396461 43 H 6.091413 5.237915 7.413481 14.645943 6.122051 44 H 3.279005 3.905812 3.767055 10.645558 4.105402 45 H 2.599795 4.192899 2.687523 8.939259 3.800783 46 H 5.620794 7.057153 2.928838 9.535605 6.701923 47 H 6.657603 7.844540 3.443104 10.479351 7.722727 48 H 5.898799 6.796931 4.135810 11.232173 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059629 4.642818 4.775274 3.903996 4.685480 18 C 6.701331 4.261536 4.243358 3.657515 4.328797 19 C 10.728993 8.843299 8.894510 8.885683 9.193774 20 C 7.539328 5.241583 5.256564 4.914255 5.440701 21 C 8.503605 6.289243 6.503703 6.129126 6.732223 22 C 9.460506 7.365738 7.566227 7.320383 7.834973 23 C 9.560187 7.552856 7.595951 7.511333 7.870760 24 C 8.714063 6.707604 6.562480 6.562980 6.804662 25 C 7.670195 5.508690 5.308919 5.204924 5.503901 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631132 2.524537 3.557026 3.573422 28 C 4.569937 4.767812 3.792909 4.697815 4.577778 29 C 4.598191 5.104470 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703225 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929048 5.585199 5.825823 4.937392 5.690513 37 H 8.659575 6.449445 6.798032 6.300341 7.019209 38 H 10.274756 8.229348 8.528017 8.252154 8.814284 39 H 9.033139 7.165592 6.900380 7.033043 7.137519 40 H 7.147321 5.020267 4.586432 4.572752 4.724574 41 H 4.480692 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040623 43 H 4.453681 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711136 1.397661 26 C 3.835243 6.192417 5.727866 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511964 12.922799 9.527378 30 C 5.825088 8.127478 7.909770 12.699386 9.051039 31 C 4.495733 6.774631 6.558645 11.440327 7.717162 32 H 7.043092 8.465482 7.693700 10.053686 7.990197 33 H 5.483047 7.204106 7.028728 11.452371 8.019250 34 H 2.498466 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572256 2.154459 38 H 6.850540 5.055453 4.635703 2.665087 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284529 9.832547 6.940994 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672351 8.596872 13.568338 9.808872 44 H 3.049300 4.665482 4.602087 9.545815 5.747069 45 H 2.623372 3.921539 3.446820 7.860632 4.308937 46 H 2.745621 4.789294 4.146993 8.477251 5.020539 47 H 2.700053 4.528907 4.396532 9.376480 5.559689 48 H 3.427317 5.715041 5.377687 10.154599 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012192 9.055092 9.015265 7.911970 6.700163 27 C 8.711413 9.628432 9.393110 8.173890 7.079444 28 C 10.088295 11.010344 10.757911 9.520399 8.445700 29 C 10.817754 11.836882 11.713371 10.535980 9.383836 30 C 10.270423 11.383236 11.420369 10.341307 9.107808 31 C 8.912947 10.044792 10.136569 9.106834 7.846116 32 H 8.879315 9.442927 9.191028 8.330441 7.694292 33 H 8.969982 10.022666 10.224542 9.403438 8.276909 34 H 5.160742 6.037920 5.861530 4.729848 3.552054 35 H 6.797324 8.060481 8.379222 7.515492 6.143622 36 H 2.914982 4.237332 5.264309 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101414 8.733039 7.457230 6.460449 42 H 11.892833 12.903424 12.754390 11.557543 10.424642 43 H 10.976476 12.139618 12.262294 11.233665 9.970258 44 H 6.692566 7.867223 8.214283 7.467621 6.220834 45 H 5.283417 6.336355 6.570611 5.817256 4.652529 46 H 6.374904 7.348612 7.216847 6.058108 4.837731 47 H 6.758743 7.900340 8.039845 7.068831 5.767792 48 H 7.786845 8.873841 8.856170 7.736175 6.465994 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772241 6.334912 6.329214 33 H 3.348082 4.237513 4.660452 4.382061 3.515017 34 H 3.182845 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235667 8.262803 9.533170 9.935399 9.105490 37 H 8.309215 9.146093 10.504742 11.118308 10.448007 38 H 10.029804 10.650160 12.032737 12.826649 12.324531 39 H 8.139331 8.219545 9.518587 10.628904 10.574007 40 H 5.883826 6.142781 7.490304 8.483738 8.304202 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359489 3.616190 4.721986 5.487677 5.324557 47 H 3.997925 4.616557 5.528318 5.915557 5.449095 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774533 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756327 9.310277 8.046197 5.279223 5.197183 37 H 9.072857 9.301172 9.026138 5.700322 6.817857 38 H 10.971861 10.242472 10.818316 7.063389 8.931857 39 H 9.411376 8.364208 9.786894 4.994575 8.045871 40 H 7.099424 7.196762 7.761644 2.741985 5.591227 41 H 3.357700 5.078575 4.931268 3.150424 4.414838 42 H 3.376614 7.024976 5.155091 6.903201 5.941829 43 H 2.128704 7.013679 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379849 3.252111 46 H 4.351666 7.432435 6.365632 2.576276 3.053653 47 H 4.501212 8.585662 6.689818 3.866922 2.513064 48 H 3.200022 7.616004 5.752999 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693498 2.452774 0.000000 39 H 6.293862 4.941991 4.287730 0.000000 40 H 4.756019 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843061 10.147169 7.398575 5.472363 42 H 10.990458 12.196722 13.897863 11.612050 9.505223 43 H 9.597242 11.068611 13.046737 11.520548 9.212944 44 H 5.528237 6.684844 8.665965 8.017232 5.814983 45 H 4.820992 5.454472 7.177313 6.353730 4.313731 46 H 5.806223 6.818428 8.372638 6.278722 3.955072 47 H 5.431137 6.955515 8.830818 7.476242 5.102171 48 H 6.719080 8.079682 9.865094 7.988508 5.618478 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380583 6.440121 6.187560 4.648968 4.321500 47 H 4.729873 6.819840 6.074912 4.773851 4.900834 48 H 3.322964 5.107480 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246356602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848085834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1811. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2355 2183. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1811. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2552 488. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 0.000001147 -0.000000203 2 9 0.000001227 0.000001529 0.000000528 3 9 0.000000540 0.000000455 0.000000254 4 8 -0.000000032 -0.000000142 -0.000000029 5 7 0.000001227 -0.000000223 0.000000694 6 7 0.000001230 -0.000000932 0.000000729 7 7 0.000002090 -0.000000602 0.000001211 8 7 -0.000000504 0.000000087 -0.000000359 9 7 -0.000002361 -0.000003053 -0.000001002 10 6 0.000001641 -0.000000993 0.000000945 11 6 0.000001863 0.000000047 0.000000952 12 6 0.000000810 0.000000164 0.000000412 13 6 0.000000313 0.000000401 0.000000145 14 6 -0.000000036 0.000000976 -0.000000123 15 6 -0.000000587 0.000001212 -0.000000412 16 6 -0.000000408 0.000000763 -0.000000280 17 6 -0.000000650 0.000000522 -0.000000423 18 6 -0.000000865 -0.000000025 -0.000000286 19 6 -0.000001856 -0.000002699 -0.000000681 20 6 -0.000001104 -0.000000672 -0.000000525 21 6 -0.000001226 -0.000000854 -0.000000600 22 6 -0.000001633 -0.000001432 -0.000000630 23 6 -0.000001791 -0.000001891 -0.000000797 24 6 -0.000001621 -0.000001720 -0.000000867 25 6 -0.000001373 -0.000001080 -0.000000644 26 6 0.000000603 0.000000723 0.000000279 27 6 0.000000474 0.000000439 0.000000176 28 6 0.000000695 0.000000743 0.000000301 29 6 0.000001144 0.000001261 0.000000511 30 6 0.000001331 0.000001531 0.000000552 31 6 0.000001033 0.000001283 0.000000424 32 1 0.000001717 -0.000001592 0.000001072 33 1 0.000002007 0.000000494 0.000001038 34 1 -0.000000292 -0.000000289 -0.000000111 35 1 0.000000254 0.000001431 0.000000009 36 1 -0.000000711 0.000000541 -0.000000469 37 1 -0.000000995 -0.000000568 -0.000000490 38 1 -0.000001562 -0.000001662 -0.000000655 39 1 -0.000001793 -0.000002075 -0.000000798 40 1 -0.000001265 -0.000000950 -0.000000609 41 1 0.000000121 0.000000015 0.000000068 42 1 0.000001334 0.000001466 0.000000592 43 1 0.000001650 0.000001958 0.000000710 44 1 0.000001048 0.000000637 0.000000509 45 1 0.000000606 -0.000000132 0.000000360 46 1 -0.000000861 0.000000748 -0.000000533 47 1 -0.000000845 0.000001583 -0.000000597 48 1 -0.000000396 0.000001431 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000035 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= 2.23D-11 DEPred=-1.52D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00134 0.00241 0.00273 0.00361 0.00678 Eigenvalues --- 0.00855 0.01126 0.01358 0.01695 0.01740 Eigenvalues --- 0.01835 0.01872 0.01947 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02236 Eigenvalues --- 0.02240 0.02256 0.02265 0.02274 0.02282 Eigenvalues --- 0.02300 0.02315 0.02315 0.02332 0.02417 Eigenvalues --- 0.02510 0.02612 0.02749 0.03742 0.04605 Eigenvalues --- 0.04800 0.05013 0.05367 0.05464 0.05604 Eigenvalues --- 0.05703 0.05978 0.06465 0.06740 0.07215 Eigenvalues --- 0.07591 0.08180 0.08304 0.09541 0.12786 Eigenvalues --- 0.15204 0.15581 0.15789 0.15917 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16027 0.16053 0.16280 0.16652 0.17196 Eigenvalues --- 0.19103 0.19530 0.20730 0.22044 0.22272 Eigenvalues --- 0.22811 0.22942 0.23107 0.23747 0.24241 Eigenvalues --- 0.24372 0.24607 0.24886 0.24992 0.25001 Eigenvalues --- 0.25582 0.25717 0.25943 0.26069 0.27819 Eigenvalues --- 0.29592 0.29783 0.30627 0.31263 0.32187 Eigenvalues --- 0.33577 0.34654 0.34684 0.34997 0.35041 Eigenvalues --- 0.35120 0.35228 0.35418 0.35843 0.35951 Eigenvalues --- 0.35991 0.36010 0.36020 0.36041 0.36186 Eigenvalues --- 0.36462 0.36501 0.36591 0.37126 0.38548 Eigenvalues --- 0.39210 0.40729 0.41726 0.42564 0.42912 Eigenvalues --- 0.43490 0.44285 0.46119 0.46285 0.47117 Eigenvalues --- 0.47270 0.47610 0.47988 0.48304 0.48534 Eigenvalues --- 0.48831 0.50242 0.51345 0.52778 0.53084 Eigenvalues --- 0.53164 0.53880 0.54990 0.56229 0.61530 Eigenvalues --- 0.64386 0.69117 1.28953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.06596917D-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= 1.34484503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 -0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 -0.00000 -0.00000 1.20135 D6 -0.89672 0.00000 0.00000 -0.00000 -0.00000 -0.89672 D7 -2.97702 -0.00000 0.00000 -0.00000 -0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 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-0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.249817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900785 8.090858 6.694010 2 9 0 -1.723583 11.016827 3.033695 3 9 0 2.311114 9.211261 -0.086296 4 8 0 1.182477 8.320959 4.470134 5 7 0 1.081508 11.278831 4.989419 6 7 0 2.355132 11.067823 5.378253 7 7 0 2.183412 13.004731 4.225275 8 7 0 -0.474351 7.323275 6.509518 9 7 0 3.564404 4.010985 12.041778 10 6 0 2.971811 12.129555 4.897528 11 6 0 1.001188 12.430698 4.301027 12 6 0 0.044764 10.309815 5.235368 13 6 0 0.064247 9.133170 4.230339 14 6 0 -1.252283 8.309430 4.388226 15 6 0 -1.246106 7.079315 3.480123 16 6 0 -1.420538 7.885660 5.816477 17 6 0 -2.169494 7.369023 8.064576 18 6 0 -0.874049 7.026977 7.792586 19 6 0 2.813707 4.524044 11.323207 20 6 0 0.071484 6.388575 8.713485 21 6 0 -0.191009 6.312059 10.084744 22 6 0 0.701871 5.700278 10.942733 23 6 0 1.886963 5.155107 10.439301 24 6 0 2.162932 5.231777 9.071936 25 6 0 1.260627 5.843230 8.221558 26 6 0 0.183190 9.635531 2.803988 27 6 0 1.216709 9.193210 1.985007 28 6 0 1.305884 9.653709 0.684420 29 6 0 0.399091 10.549158 0.148839 30 6 0 -0.633363 11.001698 0.958256 31 6 0 -0.719156 10.539113 2.255739 32 1 0 4.028167 12.281092 5.043851 33 1 0 0.073599 12.798908 3.895200 34 1 0 1.028601 7.882521 5.322467 35 1 0 -2.084127 8.959701 4.117365 36 1 0 -2.727599 7.220889 8.972587 37 1 0 -1.093558 6.747629 10.489843 38 1 0 0.493979 5.647228 12.001450 39 1 0 3.079377 4.810765 8.684723 40 1 0 1.467068 5.897945 7.163120 41 1 0 1.944579 8.498226 2.371693 42 1 0 0.505984 10.884658 -0.871743 43 1 0 -1.366777 11.708190 0.598866 44 1 0 -0.910071 10.827554 5.197702 45 1 0 0.190121 9.913116 6.237515 46 1 0 -0.387990 6.452600 3.714425 47 1 0 -2.155282 6.497301 3.620365 48 1 0 -1.183228 7.378013 2.435281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831667 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378425 3.429582 5.616908 3.004806 0.000000 6 N 6.182087 4.704834 5.771486 3.121707 1.348271 7 N 7.489317 4.542713 5.744247 4.795784 2.185598 8 N 2.551628 5.223433 7.404598 2.810612 4.514180 9 N 9.329665 12.577368 13.255331 9.032123 10.426991 10 C 7.350225 5.172887 5.813043 4.229631 2.074951 11 C 6.307613 3.321075 5.597257 4.117210 1.344297 12 C 3.965813 2.911061 5.887552 2.415683 1.440250 13 C 3.993433 2.859450 4.867016 1.402721 2.492967 14 C 2.842880 3.063801 5.790721 2.436165 3.824311 15 C 3.753699 3.991401 5.469767 2.901692 5.033060 16 C 1.733004 4.199990 7.108106 2.962737 4.296262 17 C 1.712975 6.230174 9.481899 5.006187 5.942407 18 C 2.538970 6.267987 8.774574 4.116112 5.455293 19 C 8.173558 11.465567 12.345014 8.002630 9.420432 20 C 3.976233 7.543407 9.508924 4.793166 6.229239 21 C 4.690852 8.613995 10.868121 6.119313 7.228448 22 C 6.061819 9.833687 11.685724 6.999535 8.167394 23 C 6.750434 10.111320 11.288068 6.793370 8.237109 24 C 6.282524 9.221288 9.986564 5.628580 7.375858 25 C 4.970170 7.911102 9.025940 4.496491 6.326497 26 C 5.198961 2.365698 3.614112 2.345787 2.878110 27 C 6.351665 3.615334 2.342722 2.633980 3.659862 28 C 7.500249 4.068766 1.341734 4.015355 4.606992 29 C 7.731215 3.612042 2.345440 4.924648 4.942603 30 C 6.820049 2.344409 3.600930 4.776706 4.389517 31 C 5.518306 1.357313 4.053500 3.666055 3.355976 32 H 8.263865 6.222678 6.220173 4.910168 3.112923 33 H 6.232658 2.673549 5.807753 4.648891 2.126929 34 H 4.167087 4.757822 5.715340 0.970761 3.413011 35 H 2.839176 2.352891 6.087051 3.347110 4.019961 36 H 2.445149 7.119525 10.555263 6.063905 6.844109 37 H 4.413466 8.614936 11.380510 6.625149 7.450998 38 H 6.757564 10.685074 12.732554 8.021446 9.012698 39 H 7.105230 9.670457 9.843037 5.803659 7.712499 40 H 4.909895 7.309948 8.015267 3.633753 5.816147 41 H 6.505838 4.498556 2.585435 2.239571 3.915245 42 H 8.755114 4.498987 2.583733 5.963711 5.902526 43 H 7.251831 2.556107 4.497887 5.740971 5.045334 44 H 3.700187 2.319602 6.396020 3.345315 2.052662 45 H 3.617004 3.891645 6.706847 2.577473 2.053653 46 H 4.227997 4.804099 5.416720 2.555040 5.203608 47 H 3.541538 4.577845 6.407309 3.897239 5.934151 48 H 4.647033 3.727070 4.682903 3.259806 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675359 0.000000 9 N 9.780791 11.995513 7.608463 0.000000 10 C 1.318584 1.356256 6.129834 10.830635 0.000000 11 C 2.202501 1.316399 5.756772 11.720959 2.080831 12 C 2.435732 3.585620 3.288216 9.919191 3.463119 13 C 3.210723 4.413601 2.959808 9.975293 4.228167 14 C 4.647830 5.820344 2.465270 10.012690 5.718017 15 C 5.699123 6.886756 3.135659 10.288712 6.730883 16 C 4.957204 6.459509 1.300712 8.866630 6.176393 17 C 6.431927 8.090070 2.300828 7.744168 7.689335 18 C 5.708332 7.603113 1.376160 6.844831 7.014863 19 C 8.852899 11.077001 6.466732 1.158931 9.957818 20 C 6.183379 8.269086 2.455417 5.378751 7.478788 21 C 7.158993 9.206688 3.726269 4.819549 8.411533 22 C 7.906153 10.033655 4.865286 3.500815 9.112230 23 C 7.797025 10.015917 5.071484 2.586650 8.973910 24 C 6.909390 9.160205 4.230321 3.503487 8.103043 25 C 6.048032 8.252812 2.851625 4.822716 7.314042 26 C 3.660004 4.168028 4.416995 11.331589 4.287129 27 C 4.040334 4.525595 5.179531 11.554470 4.492804 28 C 5.013252 4.953490 6.521650 12.881414 5.162887 29 C 5.607305 5.082418 7.185225 13.935886 5.627308 30 C 5.335901 4.756026 6.661275 13.759934 5.457766 31 C 4.413714 4.287569 5.338181 12.519261 4.809553 32 H 2.093536 2.144024 6.855712 10.843464 1.077154 33 H 3.225135 2.145374 6.092410 12.481188 3.138843 34 H 3.450934 5.364183 1.995172 8.158936 4.689769 35 H 5.073562 5.880970 3.315368 10.917510 6.018234 36 H 7.317943 8.950298 3.339809 7.701475 8.554788 37 H 7.529003 9.441116 4.069125 5.620883 8.761640 38 H 8.758623 10.837709 5.823068 3.479429 9.931058 39 H 7.113933 9.371793 4.865512 3.484928 8.241304 40 H 5.540942 7.723372 2.495569 5.635667 6.799273 41 H 3.976277 4.878667 4.934909 10.782844 4.541101 42 H 6.520379 5.769582 8.253940 14.945245 6.396449 43 H 6.091404 5.237910 7.413481 14.645946 6.122042 44 H 3.279005 3.905811 3.767052 10.645558 4.105402 45 H 2.599798 4.192899 2.687524 8.939262 3.800785 46 H 5.620793 7.057159 2.928835 9.535602 6.701926 47 H 6.657603 7.844542 3.443104 10.479350 7.722727 48 H 5.898794 6.796934 4.135808 11.232172 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861870 3.896584 2.549151 1.529011 0.000000 16 C 5.368307 2.891596 2.505334 1.499263 2.477735 17 C 7.059610 4.642803 4.775269 3.903997 4.685487 18 C 6.701322 4.261527 4.243355 3.657515 4.328800 19 C 10.728999 8.843302 8.894513 8.885684 9.193773 20 C 7.539323 5.241578 5.256563 4.914255 5.440703 21 C 8.503556 6.289205 6.503682 6.129120 6.732231 22 C 9.460466 7.365707 7.566211 7.320379 7.834980 23 C 9.560190 7.552856 7.595952 7.511333 7.870759 24 C 8.714109 6.707635 6.562500 6.562986 6.804653 25 C 7.670242 5.508724 5.308942 5.204930 5.503892 26 C 3.274631 2.526941 1.516902 2.515739 3.005709 27 C 3.986443 3.631130 2.524537 3.557029 3.573427 28 C 4.569940 4.767811 3.792909 4.697817 4.577784 29 C 4.598193 5.104469 4.333103 5.071077 5.083693 30 C 3.985965 4.385458 3.832047 4.404096 4.703228 31 C 3.274275 3.084532 2.547438 3.131008 3.707694 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827094 3.681038 4.707063 5.884526 34 H 4.661546 2.620550 1.920116 2.501498 3.035402 35 H 4.647658 2.757702 2.158325 1.090038 2.155043 36 H 7.929026 5.585184 5.825817 4.937392 5.690521 37 H 8.659486 6.449377 6.797993 6.300329 7.019221 38 H 10.274690 8.229301 8.527991 8.252147 8.814295 39 H 9.033219 7.165646 6.900415 7.033052 7.137505 40 H 7.147411 5.020336 4.586479 4.572763 4.724554 41 H 4.480698 3.884815 2.719075 3.784440 3.663659 42 H 5.421533 6.151420 5.412401 6.114784 6.040629 43 H 4.453680 5.044308 4.676126 5.091555 5.453686 44 H 2.650851 1.086822 2.180831 2.667078 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206708 46 H 6.165353 4.168771 2.766973 2.156115 1.088133 47 H 6.755132 4.688679 3.499455 2.165371 1.088582 48 H 5.812255 4.236026 2.803391 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598853 5.685904 0.000000 20 C 3.586091 2.530680 1.466167 4.219824 0.000000 21 C 4.712331 3.018717 2.496325 3.709327 1.398252 22 C 5.963138 4.394682 3.763918 2.447067 2.416751 23 C 6.306028 5.195727 4.258190 1.427720 2.792104 24 C 5.521084 4.934826 3.752697 2.447982 2.416780 25 C 4.140602 3.757448 2.478330 3.711137 1.397661 26 C 3.835242 6.192412 5.727864 10.277355 6.743690 27 C 4.831658 7.194108 6.541545 10.561889 7.379020 28 C 6.074321 8.471407 7.885294 11.906753 8.755040 29 C 6.521302 8.908972 8.511963 12.922804 9.527378 30 C 5.825087 8.127473 7.909767 12.699390 9.051038 31 C 4.495731 6.774625 6.558641 11.440330 7.717160 32 H 7.043092 8.465471 7.693698 10.053706 7.990200 33 H 5.483042 7.204083 7.028716 11.452373 8.019242 34 H 2.498467 4.243896 3.233191 7.104566 3.827133 35 H 2.116813 4.256527 4.325155 9.776911 5.690490 36 H 3.480139 1.076062 2.205822 6.595791 2.931680 37 H 4.821036 2.725012 2.720554 4.572258 2.154458 38 H 6.850536 5.055457 4.635703 2.665087 3.396883 39 H 6.158819 5.871960 4.619208 2.667281 3.396724 40 H 3.755359 4.025080 2.674279 4.583379 2.142896 41 H 4.854460 7.114044 6.284531 9.832554 6.940997 42 H 7.578770 9.968735 9.584196 13.946319 10.596233 43 H 6.468236 8.672344 8.596868 13.568341 9.808870 44 H 3.049294 4.665463 4.602076 9.545814 5.747061 45 H 2.623370 3.921523 3.446811 7.860634 4.308931 46 H 2.745622 4.789301 4.146994 8.477249 5.020539 47 H 2.700056 4.528920 4.396538 9.376480 5.559693 48 H 3.427318 5.715047 5.377689 10.154598 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012172 9.055077 9.015267 7.911991 6.700185 27 C 8.711397 9.628421 9.393115 8.173913 7.079468 28 C 10.088280 11.010332 10.757916 9.520421 8.445723 29 C 10.817737 11.836868 11.713375 10.536002 9.383858 30 C 10.270403 11.383219 11.420371 10.341328 9.107829 31 C 8.912926 10.044775 10.136571 9.106854 7.846136 32 H 8.879267 9.442889 9.191044 8.330510 7.694359 33 H 8.969932 10.022624 10.224541 9.403477 8.276948 34 H 5.160725 6.037907 5.861532 4.729870 3.552080 35 H 6.797317 8.060476 8.379223 7.515498 6.143629 36 H 2.914988 4.237334 5.264303 5.280505 4.285784 37 H 1.080935 2.127350 3.379672 3.861735 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861356 3.385481 2.138126 1.079769 41 H 8.296459 9.101405 8.733045 7.457253 6.460474 42 H 11.892816 12.903411 12.754394 11.557564 10.424663 43 H 10.976454 12.139600 12.262295 11.233685 9.970278 44 H 6.692527 7.867191 8.214281 7.467647 6.220862 45 H 5.283374 6.336321 6.570611 5.817290 4.652567 46 H 6.374913 7.348620 7.216845 6.058096 4.837718 47 H 6.758763 7.900357 8.039845 7.068815 5.767774 48 H 7.786850 8.873845 8.856168 7.736169 6.465987 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176855 5.176470 5.772227 6.334898 6.329202 33 H 3.348090 4.237523 4.660462 4.382070 3.515024 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235662 8.262802 9.533169 9.935396 9.105484 37 H 8.309178 9.146061 10.504710 11.118273 10.447968 38 H 10.029779 10.650139 12.032715 12.826625 12.324503 39 H 8.139368 8.219583 9.518625 10.628942 10.574043 40 H 5.883870 6.142825 7.490346 8.483778 8.304242 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359493 3.616198 4.721995 5.487685 5.324563 47 H 3.997926 4.616562 5.528323 5.915561 5.449097 48 H 2.664476 3.042595 3.799998 4.217548 3.951588 31 32 33 34 35 31 C 0.000000 32 H 5.774525 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417800 5.331271 5.207685 0.000000 35 H 2.797023 7.017845 4.409608 3.507373 0.000000 36 H 7.756320 9.310263 8.046171 5.279221 5.197183 37 H 9.072816 9.301081 9.026048 5.700291 6.817842 38 H 10.971833 10.242402 10.818250 7.063368 8.931848 39 H 9.411411 8.364325 9.786964 4.994610 8.045882 40 H 7.099465 7.196880 7.761723 2.742042 5.591239 41 H 3.357700 5.078567 4.931278 3.150425 4.414839 42 H 3.376613 7.024960 5.155100 6.903202 5.941829 43 H 2.128704 7.013667 3.759011 6.533451 4.522014 44 H 2.962228 5.150013 2.559366 3.528064 2.456504 45 H 4.131972 4.665055 3.718577 2.379848 3.252114 46 H 4.351670 7.432438 6.365640 2.576277 3.053654 47 H 4.501212 8.585662 6.689820 3.866923 2.513063 48 H 3.200024 7.616001 5.753006 3.671860 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279503 0.000000 38 H 4.693505 2.452776 0.000000 39 H 6.293850 4.941992 4.287730 0.000000 40 H 4.756005 4.283205 4.941578 2.469166 0.000000 41 H 8.187347 8.843033 10.147150 7.398614 5.472409 42 H 10.990455 12.196688 13.897839 11.612087 9.505262 43 H 9.597234 11.068570 13.046708 11.520583 9.212983 44 H 5.528218 6.684774 8.665917 8.017279 5.815040 45 H 4.820975 5.454396 7.177261 6.353787 4.313807 46 H 5.806230 6.818442 8.372650 6.278703 3.955044 47 H 5.431152 6.955548 8.830844 7.476214 5.102133 48 H 6.719088 8.079690 9.865102 7.988497 5.618463 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474887 7.182285 6.118871 1.768567 0.000000 46 H 3.380591 6.440130 6.187565 4.648968 4.321500 47 H 4.729878 6.819844 6.074912 4.773849 4.900835 48 H 3.322966 5.107486 4.707074 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392853 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247078791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848808029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000038 0.000008 -0.000014 Rot= 1.000000 -0.000000 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2571 2441. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000340 0.000001256 -0.000000241 2 9 0.000001262 0.000001531 0.000000534 3 9 0.000000564 0.000000435 0.000000207 4 8 0.000000032 -0.000000178 0.000000106 5 7 0.000001142 -0.000000275 0.000000663 6 7 0.000001039 -0.000000757 0.000000761 7 7 0.000002230 -0.000000532 0.000001201 8 7 -0.000000801 0.000000149 -0.000000372 9 7 -0.000002395 -0.000003025 -0.000001030 10 6 0.000001791 -0.000001009 0.000000884 11 6 0.000001693 -0.000000320 0.000001113 12 6 0.000000885 0.000000177 0.000000382 13 6 0.000000109 0.000000564 0.000000067 14 6 0.000000104 0.000001010 -0.000000124 15 6 -0.000000607 0.000001243 -0.000000368 16 6 -0.000000122 0.000000542 -0.000000045 17 6 -0.000000626 0.000000441 -0.000000381 18 6 -0.000000564 0.000000038 -0.000000525 19 6 -0.000001935 -0.000002647 -0.000000778 20 6 -0.000001074 -0.000000698 -0.000000553 21 6 -0.000001143 -0.000000912 -0.000000667 22 6 -0.000001591 -0.000001495 -0.000000768 23 6 -0.000001736 -0.000001914 -0.000000756 24 6 -0.000001734 -0.000001614 -0.000000764 25 6 -0.000001429 -0.000001055 -0.000000597 26 6 0.000000660 0.000000671 0.000000216 27 6 0.000000422 0.000000390 0.000000309 28 6 0.000000624 0.000000772 0.000000341 29 6 0.000001246 0.000001235 0.000000420 30 6 0.000001282 0.000001517 0.000000670 31 6 0.000001038 0.000001286 0.000000457 32 1 0.000001763 -0.000001564 0.000001064 33 1 0.000002033 0.000000565 0.000000995 34 1 -0.000000258 -0.000000322 -0.000000180 35 1 0.000000212 0.000001442 -0.000000007 36 1 -0.000000788 0.000000524 -0.000000396 37 1 -0.000001048 -0.000000606 -0.000000469 38 1 -0.000001581 -0.000001703 -0.000000664 39 1 -0.000001787 -0.000002022 -0.000000777 40 1 -0.000001246 -0.000000907 -0.000000550 41 1 0.000000096 0.000000059 0.000000055 42 1 0.000001338 0.000001466 0.000000577 43 1 0.000001629 0.000001975 0.000000706 44 1 0.000001052 0.000000657 0.000000497 45 1 0.000000647 -0.000000144 0.000000275 46 1 -0.000000874 0.000000778 -0.000000542 47 1 -0.000000839 0.000001570 -0.000000593 48 1 -0.000000375 0.000001406 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000062 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= 5.91D-11 DEPred=-1.25D-11 R=-4.73D+00 Trust test=-4.73D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00146 0.00171 0.00264 0.00358 0.00685 Eigenvalues --- 0.00861 0.01131 0.01367 0.01694 0.01749 Eigenvalues --- 0.01835 0.01873 0.01948 0.02111 0.02123 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02235 Eigenvalues --- 0.02245 0.02256 0.02266 0.02274 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02415 Eigenvalues --- 0.02510 0.02611 0.02752 0.03746 0.04602 Eigenvalues --- 0.04913 0.05010 0.05374 0.05491 0.05602 Eigenvalues --- 0.05703 0.05978 0.06476 0.06745 0.07235 Eigenvalues --- 0.07588 0.08189 0.08316 0.09542 0.12787 Eigenvalues --- 0.15308 0.15596 0.15792 0.15922 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16053 0.16282 0.16691 0.17184 Eigenvalues --- 0.19109 0.19542 0.20828 0.22044 0.22293 Eigenvalues --- 0.22761 0.22985 0.23113 0.23762 0.24217 Eigenvalues --- 0.24371 0.24608 0.24891 0.24992 0.25002 Eigenvalues --- 0.25588 0.25751 0.25943 0.26054 0.27831 Eigenvalues --- 0.29615 0.29810 0.30646 0.31250 0.32193 Eigenvalues --- 0.33594 0.34660 0.34691 0.34998 0.35041 Eigenvalues --- 0.35122 0.35224 0.35420 0.35847 0.35951 Eigenvalues --- 0.35994 0.36008 0.36022 0.36041 0.36188 Eigenvalues --- 0.36462 0.36499 0.36591 0.37133 0.38636 Eigenvalues --- 0.39213 0.40710 0.41733 0.42610 0.42910 Eigenvalues --- 0.43534 0.44285 0.46123 0.46471 0.47135 Eigenvalues --- 0.47270 0.47611 0.48010 0.48311 0.48507 Eigenvalues --- 0.48843 0.50319 0.51440 0.52750 0.53059 Eigenvalues --- 0.53192 0.53845 0.54996 0.56229 0.61525 Eigenvalues --- 0.64515 0.69275 1.29017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.01449556D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37044 0.62956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 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2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13789 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 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 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.476146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090864 6.694015 2 9 0 -1.723580 11.016833 3.033694 3 9 0 2.311105 9.211243 -0.086299 4 8 0 1.182475 8.320962 4.470137 5 7 0 1.081514 11.278833 4.989416 6 7 0 2.355135 11.067823 5.378258 7 7 0 2.183428 13.004723 4.225265 8 7 0 -0.474353 7.323281 6.509522 9 7 0 3.564409 4.010985 12.041773 10 6 0 2.971821 12.129549 4.897528 11 6 0 1.001201 12.430695 4.301015 12 6 0 0.044766 10.309822 5.235367 13 6 0 0.064246 9.133174 4.230340 14 6 0 -1.252286 8.309437 4.388231 15 6 0 -1.246112 7.079320 3.480129 16 6 0 -1.420540 7.885668 5.816482 17 6 0 -2.169496 7.369025 8.064580 18 6 0 -0.874052 7.026980 7.792590 19 6 0 2.813711 4.524044 11.323203 20 6 0 0.071483 6.388576 8.713486 21 6 0 -0.191028 6.312021 10.084740 22 6 0 0.701854 5.700239 10.942726 23 6 0 1.886965 5.155107 10.439299 24 6 0 2.162951 5.231816 9.071939 25 6 0 1.260644 5.843268 8.221563 26 6 0 0.183188 9.635530 2.803988 27 6 0 1.216704 9.193203 1.985007 28 6 0 1.305878 9.653697 0.684418 29 6 0 0.399087 10.549148 0.148836 30 6 0 -0.633364 11.001694 0.958253 31 6 0 -0.719157 10.539114 2.255738 32 1 0 4.028176 12.281084 5.043854 33 1 0 0.073615 12.798905 3.895182 34 1 0 1.028597 7.882523 5.322469 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727603 7.220891 8.972590 37 1 0 -1.093593 6.747558 10.489838 38 1 0 0.493948 5.647159 12.001440 39 1 0 3.079411 4.810833 8.684729 40 1 0 1.467099 5.898013 7.163130 41 1 0 1.944573 8.498219 2.371694 42 1 0 0.505980 10.884644 -0.871748 43 1 0 -1.366776 11.708187 0.598862 44 1 0 -0.910067 10.827563 5.197700 45 1 0 0.190123 9.913123 6.237514 46 1 0 -0.387996 6.452605 3.714431 47 1 0 -2.155288 6.497307 3.620375 48 1 0 -1.183236 7.378016 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831673 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378431 3.429583 5.616912 3.004803 0.000000 6 N 6.182089 4.704837 5.771499 3.121708 1.348271 7 N 7.489325 4.542715 5.744246 4.795778 2.185598 8 N 2.551627 5.223435 7.404595 2.810611 4.514181 9 N 9.329667 12.577369 13.255322 9.032119 10.426990 10 C 7.350229 5.172891 5.813053 4.229629 2.074951 11 C 6.307622 3.321075 5.597253 4.117204 1.344297 12 C 3.965818 2.911061 5.887554 2.415682 1.440250 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790719 2.436165 3.824311 15 C 3.753696 3.991402 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296263 17 C 1.712975 6.230181 9.481897 5.006188 5.942415 18 C 2.538970 6.267991 8.774572 4.116113 5.455297 19 C 8.173559 11.465569 12.345006 8.002626 9.420432 20 C 3.976234 7.543411 9.508921 4.793165 6.229243 21 C 4.690852 8.614013 10.868127 6.119324 7.228479 22 C 6.061819 9.833702 11.685728 6.999543 8.167420 23 C 6.750436 10.111322 11.288062 6.793367 8.237110 24 C 6.282525 9.221277 9.986547 5.628565 7.375833 25 C 4.970171 7.911090 9.025923 4.496474 6.326470 26 C 5.198963 2.365698 3.614112 2.345787 2.878112 27 C 6.351665 3.615334 2.342722 2.633980 3.659864 28 C 7.500249 4.068766 1.341734 4.015355 4.606996 29 C 7.731216 3.612043 2.345440 4.924648 4.942607 30 C 6.820052 2.344409 3.600930 4.776706 4.389520 31 C 5.518310 1.357313 4.053500 3.666056 3.355979 32 H 8.263868 6.222682 6.220187 4.910166 3.112923 33 H 6.232671 2.673547 5.807742 4.648884 2.126930 34 H 4.167086 4.757822 5.715339 0.970761 3.413011 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119531 10.555261 6.063905 6.844116 37 H 4.413467 8.614968 11.380526 6.625170 7.451052 38 H 6.757564 10.685096 12.732564 8.021459 9.012739 39 H 7.105231 9.670437 9.843009 5.803633 7.712454 40 H 4.909897 7.309924 8.015239 3.633718 5.816092 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755115 4.498988 2.583733 5.963711 5.902531 43 H 7.251835 2.556107 4.497887 5.740971 5.045337 44 H 3.700196 2.319601 6.396021 3.345315 2.052662 45 H 3.617008 3.891645 6.706848 2.577472 2.053653 46 H 4.227994 4.804099 5.416713 2.555040 5.203606 47 H 3.541533 4.577846 6.407304 3.897240 5.934151 48 H 4.647031 3.727070 4.682899 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827769 6.675358 0.000000 9 N 9.780784 11.995509 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830627 0.000000 11 C 2.202501 1.316399 5.756773 11.720959 2.080831 12 C 2.435732 3.585620 3.288218 9.919193 3.463119 13 C 3.210725 4.413598 2.959809 9.975291 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699125 6.886753 3.135658 10.288709 6.730883 16 C 4.957204 6.459510 1.300712 8.866630 6.176393 17 C 6.431930 8.090079 2.300828 7.744170 7.689340 18 C 5.708333 7.603118 1.376160 6.844831 7.014865 19 C 8.852893 11.076999 6.466732 1.158931 9.957812 20 C 6.183379 8.269089 2.455416 5.378751 7.478788 21 C 7.159021 9.206723 3.726272 4.819549 8.411565 22 C 7.906176 10.033685 4.865288 3.500815 9.112256 23 C 7.797021 10.015916 5.071484 2.586650 8.973906 24 C 6.909356 9.160173 4.230317 3.503487 8.103007 25 C 6.047998 8.252779 2.851621 4.822717 7.314005 26 C 3.660011 4.168026 4.416994 11.331586 4.287133 27 C 4.040344 4.525594 5.179529 11.554464 4.492810 28 C 5.013264 4.953490 6.521648 12.881407 5.162896 29 C 5.607317 5.082420 7.185224 13.935881 5.627317 30 C 5.335910 4.756028 6.661275 13.759931 5.457774 31 C 4.413721 4.287570 5.338182 12.519260 4.809558 32 H 2.093536 2.144024 6.855710 10.843453 1.077154 33 H 3.225135 2.145373 6.092413 12.481191 3.138843 34 H 3.450935 5.364180 1.995170 8.158933 4.689768 35 H 5.073564 5.880971 3.315368 10.917510 6.018236 36 H 7.317946 8.950309 3.339809 7.701480 8.554793 37 H 7.529055 9.441178 4.069131 5.620882 8.761698 38 H 8.758662 10.837757 5.823071 3.479429 9.931103 39 H 7.113877 9.371736 4.865507 3.484928 8.241242 40 H 5.540877 7.723309 2.495562 5.635667 6.799205 41 H 3.976287 4.878663 4.934907 10.782837 4.541105 42 H 6.520391 5.769584 8.253939 14.945240 6.396460 43 H 6.091413 5.237914 7.413482 14.645945 6.122050 44 H 3.279005 3.905812 3.767056 10.645562 4.105402 45 H 2.599795 4.192899 2.687526 8.939265 3.800783 46 H 5.620794 7.057154 2.928834 9.535598 6.701924 47 H 6.657604 7.844540 3.443102 10.479346 7.722727 48 H 5.898799 6.796931 4.135807 11.232168 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896583 2.549150 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059620 4.642810 4.775271 3.903996 4.685483 18 C 6.701328 4.261533 4.243357 3.657515 4.328797 19 C 10.729000 8.843304 8.894512 8.885683 9.193770 20 C 7.539329 5.241583 5.256564 4.914255 5.440699 21 C 8.503591 6.289231 6.503696 6.129123 6.732223 22 C 9.460495 7.365729 7.566222 7.320381 7.834972 23 C 9.560193 7.552859 7.595952 7.511332 7.870756 24 C 8.714083 6.707618 6.562487 6.562981 6.804654 25 C 7.670215 5.508705 5.308927 5.204925 5.503894 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631131 2.524537 3.557027 3.573423 28 C 4.569936 4.767812 3.792909 4.697815 4.577780 29 C 4.598190 5.104470 4.333103 5.071076 5.083690 30 C 3.985963 4.385459 3.832047 4.404096 4.703226 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126782 6.639812 7.571109 33 H 1.077356 2.827095 3.681033 4.707062 5.884522 34 H 4.661544 2.620551 1.920116 2.501496 3.035400 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585191 5.825820 4.937392 5.690517 37 H 8.659546 6.449422 6.798019 6.300337 7.019212 38 H 10.274736 8.229334 8.528008 8.252151 8.814285 39 H 9.033172 7.165615 6.900393 7.033045 7.137509 40 H 7.147356 5.020294 4.586449 4.572754 4.724562 41 H 4.480692 3.884816 2.719074 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114783 6.040625 43 H 4.453680 5.044309 4.676125 5.091554 5.453684 44 H 2.650853 1.086822 2.180831 2.667079 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394682 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727865 10.277352 6.743691 27 C 4.831656 7.194108 6.541544 10.561884 7.379018 28 C 6.074320 8.471407 7.885293 11.906747 8.755037 29 C 6.521302 8.908973 8.511964 12.922800 9.527377 30 C 5.825088 8.127476 7.909769 12.699388 9.051039 31 C 4.495732 6.774628 6.558644 11.440329 7.717162 32 H 7.043092 8.465474 7.693698 10.053696 7.990198 33 H 5.483046 7.204098 7.028725 11.452378 8.019251 34 H 2.498465 4.243896 3.233191 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931682 37 H 4.821041 2.725007 2.720555 4.572257 2.154459 38 H 6.850539 5.055455 4.635703 2.665088 3.396883 39 H 6.158815 5.871964 4.619208 2.667281 3.396724 40 H 3.755355 4.025085 2.674279 4.583379 2.142896 41 H 4.854458 7.114042 6.284529 9.832547 6.940994 42 H 7.578770 9.968736 9.584196 13.946314 10.596232 43 H 6.468237 8.672348 8.596871 13.568341 9.808872 44 H 3.049298 4.665474 4.602084 9.545819 5.747068 45 H 2.623371 3.921531 3.446817 7.860637 4.308938 46 H 2.745621 4.789297 4.146991 8.477245 5.020535 47 H 2.700054 4.528913 4.396533 9.376475 5.559687 48 H 3.427317 5.715044 5.377687 10.154595 6.478356 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012185 9.055087 9.015266 7.911977 6.700171 27 C 8.711406 9.628427 9.393110 8.173897 7.079451 28 C 10.088289 11.010339 10.757912 9.520405 8.445707 29 C 10.817748 11.836877 11.713372 10.535987 9.383843 30 C 10.270417 11.383230 11.420370 10.341314 9.107815 31 C 8.912940 10.044787 10.136571 9.106841 7.846123 32 H 8.879297 9.442914 9.191036 8.330469 7.694319 33 H 8.969968 10.022656 10.224547 9.403456 8.276926 34 H 5.160735 6.037915 5.861530 4.729856 3.552063 35 H 6.797322 8.060480 8.379223 7.515493 6.143624 36 H 2.914984 4.237333 5.264307 5.280512 4.285791 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296465 9.101409 8.733039 7.457236 6.460456 42 H 11.892827 12.903419 12.754391 11.557549 10.424648 43 H 10.976469 12.139613 12.262295 11.233672 9.970265 44 H 6.692555 7.867215 8.214286 7.467634 6.220847 45 H 5.283404 6.336346 6.570615 5.817272 4.652546 46 H 6.374904 7.348611 7.216841 6.058098 4.837721 47 H 6.758748 7.900343 8.039841 7.068820 5.767781 48 H 7.786845 8.873839 8.856165 7.736168 6.465988 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176479 5.772240 6.334911 6.329213 33 H 3.348081 4.237512 4.660452 4.382060 3.515016 34 H 3.182845 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235665 8.262802 9.533169 9.935397 9.105488 37 H 8.309202 9.146081 10.504730 11.118296 10.447994 38 H 10.029796 10.650152 12.032728 12.826641 12.324522 39 H 8.139344 8.219557 9.518598 10.628916 10.574019 40 H 5.883841 6.142795 7.490318 8.483751 8.304216 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125373 5.452863 46 H 3.359490 3.616192 4.721989 5.487680 5.324560 47 H 3.997925 4.616559 5.528319 5.915558 5.449096 48 H 2.664475 3.042592 3.799994 4.217545 3.951586 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331270 5.207682 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756324 9.310266 8.046187 5.279221 5.197183 37 H 9.072844 9.301138 9.026110 5.700310 6.817853 38 H 10.971852 10.242447 10.818298 7.063381 8.931855 39 H 9.411389 8.364255 9.786923 4.994588 8.045874 40 H 7.099438 7.196808 7.761675 2.742006 5.591230 41 H 3.357700 5.078574 4.931268 3.150424 4.414838 42 H 3.376614 7.024974 5.155090 6.903201 5.941829 43 H 2.128704 7.013678 3.759004 6.533451 4.522015 44 H 2.962228 5.150014 2.559370 3.528066 2.456504 45 H 4.131972 4.665053 3.718580 2.379850 3.252112 46 H 4.351667 7.432437 6.365633 2.576274 3.053653 47 H 4.501212 8.585663 6.689818 3.866921 2.513064 48 H 3.200023 7.616004 5.753000 3.671860 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279489 0.000000 38 H 4.693501 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756014 4.283206 4.941578 2.469165 0.000000 41 H 8.187345 8.843050 10.147160 7.398587 5.472377 42 H 10.990456 12.196710 13.897854 11.612062 9.505235 43 H 9.597239 11.068598 13.046728 11.520560 9.212957 44 H 5.528228 6.684821 8.665951 8.017253 5.815006 45 H 4.820982 5.454446 7.177297 6.353755 4.313762 46 H 5.806226 6.818431 8.372639 6.278709 3.955056 47 H 5.431145 6.955526 8.830824 7.476226 5.102152 48 H 6.719084 8.079684 9.865094 7.988499 5.618468 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380585 6.440124 6.187562 4.648968 4.321500 47 H 4.729874 6.819841 6.074912 4.773850 4.900834 48 H 3.322964 5.107482 4.707072 4.427745 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246693052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848422273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000030 -0.000004 0.000008 Rot= 1.000000 0.000000 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 0.000001186 -0.000000271 2 9 0.000001239 0.000001530 0.000000524 3 9 0.000000542 0.000000452 0.000000246 4 8 -0.000000047 -0.000000142 -0.000000017 5 7 0.000001294 -0.000000146 0.000000670 6 7 0.000001202 -0.000000924 0.000000703 7 7 0.000001995 -0.000000513 0.000001151 8 7 -0.000000607 0.000000099 -0.000000235 9 7 -0.000002291 -0.000003101 -0.000000935 10 6 0.000001680 -0.000001135 0.000001034 11 6 0.000001809 -0.000000016 0.000000960 12 6 0.000000792 0.000000170 0.000000436 13 6 0.000000349 0.000000430 0.000000133 14 6 -0.000000058 0.000000978 -0.000000107 15 6 -0.000000576 0.000001198 -0.000000427 16 6 -0.000000344 0.000000734 -0.000000262 17 6 -0.000000525 0.000000472 -0.000000407 18 6 -0.000000767 -0.000000045 -0.000000360 19 6 -0.000002111 -0.000002526 -0.000000916 20 6 -0.000001122 -0.000000653 -0.000000582 21 6 -0.000001171 -0.000000892 -0.000000613 22 6 -0.000001511 -0.000001504 -0.000000665 23 6 -0.000001741 -0.000001912 -0.000000801 24 6 -0.000001663 -0.000001705 -0.000000740 25 6 -0.000001352 -0.000001102 -0.000000548 26 6 0.000000622 0.000000721 0.000000249 27 6 0.000000442 0.000000447 0.000000208 28 6 0.000000717 0.000000709 0.000000333 29 6 0.000001137 0.000001272 0.000000489 30 6 0.000001305 0.000001544 0.000000573 31 6 0.000001053 0.000001255 0.000000453 32 1 0.000001748 -0.000001572 0.000001069 33 1 0.000002046 0.000000488 0.000001047 34 1 -0.000000289 -0.000000279 -0.000000129 35 1 0.000000253 0.000001430 0.000000007 36 1 -0.000000747 0.000000538 -0.000000438 37 1 -0.000001021 -0.000000581 -0.000000482 38 1 -0.000001576 -0.000001675 -0.000000699 39 1 -0.000001837 -0.000002026 -0.000000778 40 1 -0.000001258 -0.000000932 -0.000000587 41 1 0.000000108 0.000000026 0.000000054 42 1 0.000001336 0.000001469 0.000000579 43 1 0.000001652 0.000001960 0.000000707 44 1 0.000001065 0.000000628 0.000000510 45 1 0.000000603 -0.000000124 0.000000332 46 1 -0.000000871 0.000000757 -0.000000535 47 1 -0.000000848 0.000001582 -0.000000596 48 1 -0.000000398 0.000001430 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000016 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= -7.73D-11 DEPred=-2.48D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00146 0.00221 0.00250 0.00351 0.00683 Eigenvalues --- 0.00858 0.01128 0.01364 0.01695 0.01745 Eigenvalues --- 0.01835 0.01874 0.01948 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02236 Eigenvalues --- 0.02243 0.02256 0.02266 0.02274 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02416 Eigenvalues --- 0.02510 0.02612 0.02750 0.03744 0.04605 Eigenvalues --- 0.04844 0.05012 0.05370 0.05472 0.05604 Eigenvalues --- 0.05703 0.05978 0.06470 0.06742 0.07219 Eigenvalues --- 0.07593 0.08181 0.08300 0.09542 0.12788 Eigenvalues --- 0.15254 0.15585 0.15804 0.15920 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16007 Eigenvalues --- 0.16026 0.16056 0.16273 0.16670 0.17197 Eigenvalues --- 0.19114 0.19531 0.20801 0.22045 0.22275 Eigenvalues --- 0.22790 0.22959 0.23099 0.23745 0.24236 Eigenvalues --- 0.24382 0.24608 0.24886 0.24994 0.25002 Eigenvalues --- 0.25590 0.25703 0.25945 0.26086 0.27816 Eigenvalues --- 0.29592 0.29789 0.30642 0.31262 0.32188 Eigenvalues --- 0.33599 0.34661 0.34675 0.34997 0.35041 Eigenvalues --- 0.35121 0.35226 0.35419 0.35846 0.35951 Eigenvalues --- 0.35993 0.36006 0.36021 0.36041 0.36187 Eigenvalues --- 0.36465 0.36500 0.36590 0.37146 0.38593 Eigenvalues --- 0.39213 0.40705 0.41682 0.42557 0.42910 Eigenvalues --- 0.43517 0.44285 0.46125 0.46417 0.47137 Eigenvalues --- 0.47270 0.47611 0.48035 0.48302 0.48514 Eigenvalues --- 0.48840 0.50251 0.51314 0.52779 0.53047 Eigenvalues --- 0.53168 0.53827 0.54970 0.56219 0.61503 Eigenvalues --- 0.64388 0.69206 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.88132900D-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= 1.45838151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 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-0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.513019D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900789 8.090860 6.694014 2 9 0 -1.723577 11.016836 3.033697 3 9 0 2.311101 9.211240 -0.086302 4 8 0 1.182475 8.320959 4.470135 5 7 0 1.081517 11.278831 4.989415 6 7 0 2.355140 11.067819 5.378251 7 7 0 2.183430 13.004722 4.225264 8 7 0 -0.474353 7.323283 6.509523 9 7 0 3.564410 4.010991 12.041776 10 6 0 2.971824 12.129546 4.897522 11 6 0 1.001203 12.430695 4.301017 12 6 0 0.044770 10.309820 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252286 8.309438 4.388232 15 6 0 -1.246115 7.079322 3.480129 16 6 0 -1.420540 7.885668 5.816482 17 6 0 -2.169498 7.369021 8.064578 18 6 0 -0.874053 7.026979 7.792590 19 6 0 2.813711 4.524049 11.323205 20 6 0 0.071482 6.388576 8.713487 21 6 0 -0.191034 6.312013 10.084739 22 6 0 0.701849 5.700233 10.942726 23 6 0 1.886965 5.155110 10.439300 24 6 0 2.162956 5.231827 9.071942 25 6 0 1.260649 5.843277 8.221566 26 6 0 0.183188 9.635530 2.803988 27 6 0 1.216702 9.193201 1.985005 28 6 0 1.305876 9.653696 0.684417 29 6 0 0.399086 10.549149 0.148836 30 6 0 -0.633363 11.001696 0.958255 31 6 0 -0.719155 10.539115 2.255740 32 1 0 4.028181 12.281080 5.043846 33 1 0 0.073615 12.798906 3.895188 34 1 0 1.028597 7.882521 5.322468 35 1 0 -2.084129 8.959711 4.117371 36 1 0 -2.727606 7.220885 8.972588 37 1 0 -1.093603 6.747542 10.489835 38 1 0 0.493939 5.647146 12.001438 39 1 0 3.079420 4.810852 8.684734 40 1 0 1.467107 5.898028 7.163134 41 1 0 1.944570 8.498215 2.371691 42 1 0 0.505978 10.884645 -0.871748 43 1 0 -1.366775 11.708191 0.598866 44 1 0 -0.910064 10.827562 5.197703 45 1 0 0.190128 9.913121 6.237514 46 1 0 -0.387999 6.452605 3.714429 47 1 0 -2.155292 6.497309 3.620375 48 1 0 -1.183240 7.378018 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378436 3.429581 5.616912 3.004804 0.000000 6 N 6.182096 4.704834 5.771496 3.121708 1.348271 7 N 7.489329 4.542711 5.744249 4.795780 2.185598 8 N 2.551627 5.223434 7.404596 2.810612 4.514180 9 N 9.329667 12.577366 13.255325 9.032119 10.426986 10 C 7.350235 5.172887 5.813051 4.229630 2.074951 11 C 6.307626 3.321072 5.597257 4.117206 1.344296 12 C 3.965823 2.911060 5.887554 2.415682 1.440250 13 C 3.993437 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753693 3.991402 5.469761 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962738 4.296264 17 C 1.712975 6.230182 9.481898 5.006189 5.942419 18 C 2.538971 6.267991 8.774573 4.116114 5.455299 19 C 8.173559 11.465566 12.345008 8.002626 9.420429 20 C 3.976234 7.543410 9.508922 4.793166 6.229243 21 C 4.690851 8.614014 10.868131 6.119327 7.228484 22 C 6.061819 9.833702 11.685731 6.999546 8.167424 23 C 6.750436 10.111320 11.288064 6.793367 8.237108 24 C 6.282525 9.221273 9.986547 5.628562 7.375825 25 C 4.970171 7.911086 9.025923 4.496470 6.326462 26 C 5.198964 2.365698 3.614112 2.345787 2.878111 27 C 6.351665 3.615334 2.342722 2.633980 3.659864 28 C 7.500249 4.068766 1.341734 4.015355 4.606996 29 C 7.731216 3.612043 2.345440 4.924648 4.942606 30 C 6.820053 2.344409 3.600930 4.776706 4.389518 31 C 5.518311 1.357313 4.053500 3.666056 3.355977 32 H 8.263874 6.222678 6.220184 4.910167 3.112923 33 H 6.232673 2.673545 5.807749 4.648887 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413011 35 H 2.839177 2.352893 6.087049 3.347110 4.019961 36 H 2.445148 7.119532 10.555262 6.063907 6.844122 37 H 4.413466 8.614971 11.380531 6.625176 7.451063 38 H 6.757564 10.685098 12.732568 8.021464 9.012746 39 H 7.105232 9.670431 9.843007 5.803628 7.712441 40 H 4.909898 7.309918 8.015236 3.633710 5.816078 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498988 2.583733 5.963711 5.902530 43 H 7.251835 2.556107 4.497887 5.740971 5.045335 44 H 3.700199 2.319601 6.396022 3.345315 2.052662 45 H 3.617014 3.891644 6.706848 2.577472 2.053653 46 H 4.227992 4.804099 5.416712 2.555039 5.203607 47 H 3.541529 4.577847 6.407303 3.897239 5.934151 48 H 4.647028 3.727070 4.682898 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675358 0.000000 9 N 9.780783 11.995505 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830626 0.000000 11 C 2.202501 1.316399 5.756772 11.720955 2.080831 12 C 2.435732 3.585620 3.288216 9.919189 3.463119 13 C 3.210724 4.413599 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699124 6.886753 3.135659 10.288712 6.730883 16 C 4.957206 6.459511 1.300712 8.866630 6.176395 17 C 6.431937 8.090083 2.300827 7.744170 7.689346 18 C 5.708336 7.603119 1.376160 6.844831 7.014869 19 C 8.852892 11.076996 6.466732 1.158931 9.957811 20 C 6.183381 8.269090 2.455416 5.378751 7.478791 21 C 7.159030 9.206730 3.726273 4.819549 8.411574 22 C 7.906183 10.033690 4.865289 3.500815 9.112264 23 C 7.797021 10.015914 5.071484 2.586650 8.973906 24 C 6.909348 9.160164 4.230317 3.503487 8.102999 25 C 6.047990 8.252772 2.851620 4.822716 7.313998 26 C 3.660008 4.168026 4.416994 11.331585 4.287131 27 C 4.040341 4.525596 5.179529 11.554465 4.492809 28 C 5.013261 4.953491 6.521648 12.881409 5.162894 29 C 5.607312 5.082420 7.185224 13.935882 5.627314 30 C 5.335906 4.756026 6.661275 13.759931 5.457770 31 C 4.413717 4.287568 5.338181 12.519259 4.809555 32 H 2.093536 2.144024 6.855711 10.843453 1.077154 33 H 3.225135 2.145373 6.092411 12.481186 3.138843 34 H 3.450935 5.364181 1.995171 8.158933 4.689769 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317954 8.950314 3.339809 7.701480 8.554801 37 H 7.529071 9.441191 4.069132 5.620882 8.761714 38 H 8.758674 10.837767 5.823071 3.479429 9.931115 39 H 7.113863 9.371722 4.865507 3.484928 8.241228 40 H 5.540861 7.723295 2.495561 5.635667 6.799190 41 H 3.976285 4.878667 4.934907 10.782838 4.541106 42 H 6.520387 5.769584 8.253939 14.945240 6.396456 43 H 6.091408 5.237911 7.413481 14.645944 6.122045 44 H 3.279005 3.905811 3.767053 10.645557 4.105402 45 H 2.599796 4.192899 2.687524 8.939260 3.800784 46 H 5.620793 7.057155 2.928837 9.535602 6.701924 47 H 6.657603 7.844540 3.443103 10.479349 7.722727 48 H 5.898797 6.796932 4.135809 11.232172 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059623 4.642814 4.775273 3.903996 4.685482 18 C 6.701329 4.261534 4.243357 3.657515 4.328797 19 C 10.728996 8.843300 8.894511 8.885683 9.193772 20 C 7.539328 5.241582 5.256564 4.914255 5.440701 21 C 8.503595 6.289235 6.503699 6.129124 6.732223 22 C 9.460498 7.365731 7.566224 7.320382 7.834973 23 C 9.560190 7.552856 7.595951 7.511332 7.870759 24 C 8.714075 6.707611 6.562484 6.562981 6.804658 25 C 7.670207 5.508697 5.308924 5.204924 5.503898 26 C 3.274628 2.526941 1.516902 2.515738 3.005707 27 C 3.986442 3.631132 2.524537 3.557027 3.573422 28 C 4.569939 4.767812 3.792909 4.697815 4.577779 29 C 4.598192 5.104470 4.333103 5.071076 5.083689 30 C 3.985963 4.385458 3.832047 4.404096 4.703226 31 C 3.274273 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827095 3.681035 4.707062 5.884523 34 H 4.661545 2.620551 1.920116 2.501497 3.035400 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929041 5.585195 5.825821 4.937392 5.690515 37 H 8.659556 6.449430 6.798024 6.300339 7.019211 38 H 10.274742 8.229338 8.528012 8.252152 8.814285 39 H 9.033159 7.165604 6.900388 7.033044 7.137515 40 H 7.147343 5.020282 4.586443 4.572754 4.724568 41 H 4.480696 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114783 6.040625 43 H 4.453679 5.044308 4.676125 5.091554 5.453684 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165349 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688678 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934829 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743691 27 C 4.831656 7.194108 6.541545 10.561884 7.379018 28 C 6.074319 8.471407 7.885293 11.906749 8.755038 29 C 6.521302 8.908974 8.511964 12.922801 9.527378 30 C 5.825088 8.127476 7.909769 12.699387 9.051039 31 C 4.495732 6.774629 6.558644 11.440328 7.717161 32 H 7.043093 8.465481 7.693703 10.053697 7.990202 33 H 5.483045 7.204098 7.028724 11.452373 8.019248 34 H 2.498466 4.243897 3.233192 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931682 37 H 4.821042 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665088 3.396883 39 H 6.158815 5.871964 4.619208 2.667281 3.396724 40 H 3.755354 4.025086 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968736 9.584196 13.946315 10.596232 43 H 6.468237 8.672349 8.596871 13.568339 9.808872 44 H 3.049297 4.665475 4.602083 9.545814 5.747065 45 H 2.623372 3.921536 3.446818 7.860632 4.308936 46 H 2.745621 4.789296 4.146992 8.477249 5.020538 47 H 2.700053 4.528910 4.396533 9.376478 5.559688 48 H 3.427317 5.715042 5.377687 10.154598 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015266 7.911974 6.700168 27 C 8.711409 9.628430 9.393111 8.173895 7.079449 28 C 10.088292 11.010342 10.757913 9.520404 8.445706 29 C 10.817751 11.836879 11.713372 10.535985 9.383841 30 C 10.270418 11.383232 11.420370 10.341311 9.107812 31 C 8.912942 10.044788 10.136570 9.106838 7.846120 32 H 8.879309 9.442924 9.191038 8.330462 7.694312 33 H 8.969970 10.022656 10.224542 9.403448 8.276918 34 H 5.160738 6.037917 5.861530 4.729853 3.552060 35 H 6.797323 8.060480 8.379222 7.515493 6.143623 36 H 2.914983 4.237332 5.264307 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101412 8.733040 7.457235 6.460455 42 H 11.892829 12.903421 12.754391 11.557547 10.424647 43 H 10.976470 12.139614 12.262294 11.233669 9.970262 44 H 6.692556 7.867214 8.214282 7.467626 6.220838 45 H 5.283408 6.336348 6.570611 5.817263 4.652537 46 H 6.374905 7.348613 7.216845 6.058103 4.837726 47 H 6.758746 7.900342 8.039843 7.068826 5.767787 48 H 7.786845 8.873840 8.856168 7.736172 6.465991 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772236 6.334906 6.329207 33 H 3.348085 4.237518 4.660458 4.382065 3.515019 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262802 9.533169 9.935398 9.105488 37 H 8.309207 9.146086 10.504735 11.118300 10.447998 38 H 10.029799 10.650156 12.032732 12.826644 12.324525 39 H 8.139340 8.219554 9.518596 10.628913 10.574015 40 H 5.883835 6.142791 7.490314 8.483747 8.304211 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359490 3.616191 4.721988 5.487680 5.324559 47 H 3.997925 4.616558 5.528318 5.915558 5.449096 48 H 2.664475 3.042592 3.799994 4.217544 3.951586 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331271 5.207684 0.000000 35 H 2.797023 7.017846 4.409608 3.507372 0.000000 36 H 7.756325 9.310275 8.046189 5.279223 5.197183 37 H 9.072848 9.301156 9.026117 5.700315 6.817854 38 H 10.971855 10.242462 10.818301 7.063385 8.931855 39 H 9.411384 8.364240 9.786911 4.994582 8.045873 40 H 7.099433 7.196793 7.761663 2.741998 5.591229 41 H 3.357700 5.078574 4.931274 3.150424 4.414837 42 H 3.376614 7.024969 5.155095 6.903201 5.941828 43 H 2.128704 7.013672 3.759006 6.533451 4.522015 44 H 2.962228 5.150014 2.559369 3.528065 2.456504 45 H 4.131972 4.665054 3.718579 2.379848 3.252113 46 H 4.351667 7.432436 6.365635 2.576275 3.053653 47 H 4.501212 8.585662 6.689819 3.866921 2.513064 48 H 3.200023 7.616003 5.753002 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279486 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293859 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187346 8.843055 10.147165 7.398584 5.472373 42 H 10.990457 12.196715 13.897858 11.612059 9.505232 43 H 9.597239 11.068602 13.046731 11.520556 9.212952 44 H 5.528230 6.684827 8.665953 8.017242 5.814994 45 H 4.820988 5.454456 7.177302 6.353742 4.313747 46 H 5.806225 6.818430 8.372640 6.278716 3.955064 47 H 5.431141 6.955522 8.830822 7.476234 5.102161 48 H 6.719082 8.079683 9.865095 7.988504 5.618473 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704615 0.000000 45 H 4.474887 7.182286 6.118871 1.768568 0.000000 46 H 3.380584 6.440124 6.187562 4.648968 4.321500 47 H 4.729873 6.819841 6.074913 4.773850 4.900834 48 H 3.322963 5.107482 4.707072 4.427745 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246742793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848472013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2410 1386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1215 316. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 0.000001152 -0.000000209 2 9 0.000001210 0.000001528 0.000000533 3 9 0.000000518 0.000000470 0.000000276 4 8 -0.000000023 -0.000000138 -0.000000051 5 7 0.000001221 -0.000000170 0.000000647 6 7 0.000001340 -0.000000920 0.000000804 7 7 0.000001959 -0.000000597 0.000001133 8 7 -0.000000441 0.000000021 -0.000000241 9 7 -0.000002314 -0.000003087 -0.000000964 10 6 0.000001622 -0.000001109 0.000001017 11 6 0.000001918 0.000000140 0.000000907 12 6 0.000000778 0.000000118 0.000000420 13 6 0.000000368 0.000000377 0.000000175 14 6 -0.000000039 0.000000962 -0.000000131 15 6 -0.000000591 0.000001198 -0.000000424 16 6 -0.000000516 0.000000827 -0.000000362 17 6 -0.000000547 0.000000501 -0.000000421 18 6 -0.000000883 -0.000000061 -0.000000201 19 6 -0.000001838 -0.000002714 -0.000000645 20 6 -0.000001133 -0.000000645 -0.000000582 21 6 -0.000001233 -0.000000835 -0.000000705 22 6 -0.000001722 -0.000001397 -0.000000582 23 6 -0.000001785 -0.000001886 -0.000000856 24 6 -0.000001614 -0.000001706 -0.000000969 25 6 -0.000001429 -0.000001056 -0.000000575 26 6 0.000000631 0.000000705 0.000000277 27 6 0.000000497 0.000000434 0.000000150 28 6 0.000000727 0.000000717 0.000000299 29 6 0.000001134 0.000001259 0.000000516 30 6 0.000001327 0.000001536 0.000000529 31 6 0.000000997 0.000001322 0.000000422 32 1 0.000001721 -0.000001581 0.000001075 33 1 0.000002023 0.000000477 0.000001039 34 1 -0.000000306 -0.000000276 -0.000000116 35 1 0.000000246 0.000001444 0.000000004 36 1 -0.000000708 0.000000551 -0.000000492 37 1 -0.000000983 -0.000000585 -0.000000480 38 1 -0.000001560 -0.000001680 -0.000000629 39 1 -0.000001782 -0.000002070 -0.000000781 40 1 -0.000001251 -0.000000946 -0.000000602 41 1 0.000000117 0.000000021 0.000000073 42 1 0.000001334 0.000001464 0.000000591 43 1 0.000001652 0.000001953 0.000000712 44 1 0.000001029 0.000000653 0.000000506 45 1 0.000000606 -0.000000141 0.000000379 46 1 -0.000000851 0.000000746 -0.000000526 47 1 -0.000000846 0.000001589 -0.000000593 48 1 -0.000000395 0.000001436 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000047 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 Trust test= 0.00D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00131 0.00235 0.00287 0.00360 0.00680 Eigenvalues --- 0.00854 0.01127 0.01357 0.01694 0.01740 Eigenvalues --- 0.01835 0.01870 0.01949 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02236 Eigenvalues --- 0.02241 0.02256 0.02265 0.02273 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02415 Eigenvalues --- 0.02510 0.02612 0.02750 0.03742 0.04604 Eigenvalues --- 0.04828 0.05010 0.05374 0.05470 0.05602 Eigenvalues --- 0.05703 0.05979 0.06466 0.06739 0.07225 Eigenvalues --- 0.07592 0.08185 0.08318 0.09541 0.12782 Eigenvalues --- 0.15197 0.15591 0.15792 0.15921 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16026 0.16056 0.16268 0.16679 0.17213 Eigenvalues --- 0.19103 0.19540 0.20739 0.22043 0.22278 Eigenvalues --- 0.22792 0.22952 0.23110 0.23744 0.24222 Eigenvalues --- 0.24410 0.24610 0.24896 0.24993 0.25002 Eigenvalues --- 0.25597 0.25728 0.25943 0.26043 0.27845 Eigenvalues --- 0.29602 0.29774 0.30648 0.31243 0.32188 Eigenvalues --- 0.33594 0.34655 0.34687 0.34994 0.35041 Eigenvalues --- 0.35119 0.35220 0.35419 0.35843 0.35952 Eigenvalues --- 0.35992 0.36012 0.36021 0.36040 0.36188 Eigenvalues --- 0.36471 0.36499 0.36591 0.37151 0.38578 Eigenvalues --- 0.39207 0.40740 0.41749 0.42678 0.42907 Eigenvalues --- 0.43485 0.44260 0.46124 0.46312 0.47106 Eigenvalues --- 0.47267 0.47610 0.48019 0.48290 0.48545 Eigenvalues --- 0.48833 0.50252 0.51359 0.52792 0.52970 Eigenvalues --- 0.53169 0.53805 0.54902 0.56226 0.61493 Eigenvalues --- 0.64291 0.69042 1.28948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.25182227D-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= 1.31298562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08048 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89672 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97702 -0.00000 0.00000 0.00000 0.00000 -2.97702 D8 0.00637 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37886 -0.00000 0.00000 -0.00001 -0.00001 -1.37886 D15 2.76644 -0.00000 0.00000 -0.00001 -0.00001 2.76643 D16 0.71756 -0.00000 0.00000 -0.00001 -0.00001 0.71755 D17 1.67709 -0.00000 0.00000 -0.00001 -0.00001 1.67708 D18 -0.46080 -0.00000 0.00000 -0.00001 -0.00001 -0.46081 D19 -2.50968 -0.00000 0.00000 -0.00001 -0.00001 -2.50969 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D25 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 -3.14092 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.246159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900779 8.090877 6.694019 2 9 0 -1.723587 11.016823 3.033686 3 9 0 2.311116 9.211252 -0.086293 4 8 0 1.182479 8.320971 4.470141 5 7 0 1.081504 11.278841 4.989417 6 7 0 2.355124 11.067838 5.378268 7 7 0 2.183415 13.004732 4.225264 8 7 0 -0.474350 7.323279 6.509521 9 7 0 3.564400 4.010959 12.041766 10 6 0 2.971808 12.129565 4.897537 11 6 0 1.001191 12.430699 4.301010 12 6 0 0.044759 10.309826 5.235365 13 6 0 0.064246 9.133177 4.230341 14 6 0 -1.252282 8.309434 4.388230 15 6 0 -1.246100 7.079315 3.480132 16 6 0 -1.420536 7.885669 5.816482 17 6 0 -2.169488 7.369039 8.064584 18 6 0 -0.874047 7.026984 7.792591 19 6 0 2.813704 4.524024 11.323198 20 6 0 0.071485 6.388576 8.713487 21 6 0 -0.191012 6.312046 10.084744 22 6 0 0.701867 5.700257 10.942729 23 6 0 1.886961 5.155094 10.439295 24 6 0 2.162935 5.231779 9.071932 25 6 0 1.260631 5.843238 8.221557 26 6 0 0.183190 9.635532 2.803988 27 6 0 1.216710 9.193208 1.985010 28 6 0 1.305885 9.653701 0.684421 29 6 0 0.399089 10.549145 0.148834 30 6 0 -0.633366 11.001687 0.958248 31 6 0 -0.719159 10.539109 2.255734 32 1 0 4.028161 12.281105 5.043871 33 1 0 0.073605 12.798903 3.895168 34 1 0 1.028601 7.882530 5.322473 35 1 0 -2.084127 8.959702 4.117366 36 1 0 -2.727593 7.220910 8.972597 37 1 0 -1.093563 6.747608 10.489845 38 1 0 0.493972 5.647196 12.001445 39 1 0 3.079382 4.810772 8.684717 40 1 0 1.467074 5.897964 7.163121 41 1 0 1.944582 8.498229 2.371700 42 1 0 0.505982 10.884640 -0.871750 43 1 0 -1.366782 11.708175 0.598854 44 1 0 -0.910076 10.827564 5.197694 45 1 0 0.190113 9.913130 6.237514 46 1 0 -0.387982 6.452603 3.714437 47 1 0 -2.155275 6.497299 3.620375 48 1 0 -1.183223 7.378009 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831664 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655274 4.216189 4.777815 0.000000 5 N 5.378416 3.429588 5.616912 3.004802 0.000000 6 N 6.182072 4.704843 5.771506 3.121710 1.348271 7 N 7.489309 4.542720 5.744243 4.795775 2.185598 8 N 2.551627 5.223437 7.404595 2.810613 4.514185 9 N 9.329666 12.577379 13.255323 9.032124 10.427009 10 C 7.350213 5.172898 5.813057 4.229628 2.074951 11 C 6.307608 3.321079 5.597247 4.117201 1.344297 12 C 3.965804 2.911062 5.887553 2.415682 1.440250 13 C 3.993429 2.859450 4.867016 1.402721 2.492967 14 C 2.842881 3.063801 5.790720 2.436166 3.824311 15 C 3.753704 3.991401 5.469765 2.901693 5.033060 16 C 1.733004 4.199991 7.108105 2.962737 4.296260 17 C 1.712975 6.230176 9.481897 5.006184 5.942403 18 C 2.538970 6.267991 8.774572 4.116112 5.455295 19 C 8.173559 11.465578 12.345007 8.002630 9.420449 20 C 3.976233 7.543414 9.508920 4.793166 6.229247 21 C 4.690852 8.614008 10.868120 6.119316 7.228465 22 C 6.061819 9.833700 11.685722 6.999537 8.167413 23 C 6.750435 10.111329 11.288062 6.793370 8.237124 24 C 6.282524 9.221291 9.986553 5.628577 7.375865 25 C 4.970170 7.911103 9.025930 4.496487 6.326500 26 C 5.198958 2.365698 3.614112 2.345787 2.878113 27 C 6.351663 3.615334 2.342722 2.633980 3.659864 28 C 7.500248 4.068766 1.341734 4.015355 4.606997 29 C 7.731214 3.612043 2.345440 4.924648 4.942609 30 C 6.820047 2.344409 3.600930 4.776707 4.389523 31 C 5.518304 1.357313 4.053500 3.666056 3.355982 32 H 8.263850 6.222689 6.220195 4.910167 3.112923 33 H 6.232659 2.673548 5.807730 4.648879 2.126929 34 H 4.167082 4.757823 5.715338 0.970761 3.413012 35 H 2.839176 2.352892 6.087051 3.347110 4.019962 36 H 2.445148 7.119525 10.555261 6.063901 6.844102 37 H 4.413467 8.614954 11.380513 6.625155 7.451020 38 H 6.757565 10.685091 12.732554 8.021450 9.012722 39 H 7.105230 9.670457 9.843022 5.803653 7.712501 40 H 4.909894 7.309943 8.015253 3.633744 5.816140 41 H 6.505836 4.498556 2.585435 2.239571 3.915245 42 H 8.755113 4.498987 2.583733 5.963711 5.902533 43 H 7.251829 2.556107 4.497887 5.740971 5.045341 44 H 3.700181 2.319601 6.396019 3.345315 2.052662 45 H 3.616990 3.891645 6.706849 2.577474 2.053653 46 H 4.228001 4.804099 5.416717 2.555041 5.203607 47 H 3.541547 4.577845 6.407306 3.897240 5.934151 48 H 4.647039 3.727069 4.682900 3.259808 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827772 6.675362 0.000000 9 N 9.780803 11.995532 7.608463 0.000000 10 C 1.318584 1.356256 6.129836 10.830648 0.000000 11 C 2.202501 1.316399 5.756778 11.720981 2.080831 12 C 2.435732 3.585620 3.288224 9.919209 3.463119 13 C 3.210728 4.413597 2.959811 9.975298 4.228168 14 C 4.647832 5.820343 2.465270 10.012688 5.718018 15 C 5.699127 6.886753 3.135653 10.288698 6.730885 16 C 4.957201 6.459508 1.300712 8.866630 6.176390 17 C 6.431914 8.090067 2.300827 7.744169 7.689325 18 C 5.708327 7.603115 1.376160 6.844831 7.014860 19 C 8.852909 11.077019 6.466732 1.158931 9.957830 20 C 6.183379 8.269093 2.455416 5.378751 7.478789 21 C 7.159000 9.206707 3.726270 4.819550 8.411544 22 C 7.906163 10.033677 4.865287 3.500816 9.112243 23 C 7.797033 10.015931 5.071483 2.586650 8.973919 24 C 6.909391 9.160208 4.230318 3.503487 8.103043 25 C 6.048030 8.252811 2.851622 4.822717 7.314038 26 C 3.660016 4.168026 4.416996 11.331591 4.287137 27 C 4.040350 4.525591 5.179530 11.554467 4.492814 28 C 5.013271 4.953488 6.521649 12.881410 5.162902 29 C 5.607325 5.082422 7.185225 13.935886 5.627325 30 C 5.335918 4.756032 6.661277 13.759938 5.457782 31 C 4.413728 4.287574 5.338183 12.519267 4.809565 32 H 2.093536 2.144024 6.855712 10.843474 1.077154 33 H 3.225135 2.145373 6.092418 12.481213 3.138843 34 H 3.450937 5.364178 1.995172 8.158937 4.689768 35 H 5.073565 5.880972 3.315369 10.917511 6.018237 36 H 7.317927 8.950294 3.339808 7.701478 8.554774 37 H 7.529014 9.441142 4.069128 5.620884 8.761656 38 H 8.758637 10.837737 5.823069 3.479429 9.931077 39 H 7.113932 9.371790 4.865509 3.484928 8.241300 40 H 5.540932 7.723360 2.495565 5.635667 6.799260 41 H 3.976291 4.878658 4.934907 10.782838 4.541107 42 H 6.520399 5.769586 8.253939 14.945244 6.396468 43 H 6.091421 5.237921 7.413483 14.645953 6.122059 44 H 3.279005 3.905813 3.767063 10.645580 4.105402 45 H 2.599794 4.192899 2.687532 8.939283 3.800783 46 H 5.620797 7.057154 2.928827 9.535584 6.701926 47 H 6.657605 7.844540 3.443096 10.479332 7.722729 48 H 5.898802 6.796931 4.135803 11.232157 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896583 2.549151 1.529011 0.000000 16 C 5.368307 2.891596 2.505334 1.499263 2.477734 17 C 7.059611 4.642801 4.775267 3.903997 4.685488 18 C 6.701328 4.261533 4.243356 3.657515 4.328796 19 C 10.729019 8.843319 8.894517 8.885683 9.193760 20 C 7.539334 5.241588 5.256565 4.914254 5.440694 21 C 8.503579 6.289222 6.503689 6.129121 6.732222 22 C 9.460491 7.365726 7.566218 7.320379 7.834969 23 C 9.560208 7.552871 7.595956 7.511331 7.870747 24 C 8.714115 6.707643 6.562500 6.562981 6.804641 25 C 7.670245 5.508730 5.308940 5.204926 5.503881 26 C 3.274624 2.526941 1.516902 2.515738 3.005708 27 C 3.986434 3.631131 2.524537 3.557028 3.573425 28 C 4.569932 4.767812 3.792909 4.697816 4.577782 29 C 4.598188 5.104470 4.333103 5.071076 5.083691 30 C 3.985964 4.385459 3.832047 4.404096 4.703226 31 C 3.274274 3.084533 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126783 6.639813 7.571112 33 H 1.077356 2.827094 3.681029 4.707061 5.884519 34 H 4.661543 2.620553 1.920117 2.501496 3.035398 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929026 5.585180 5.825815 4.937392 5.690522 37 H 8.659516 6.449398 6.798004 6.300333 7.019215 38 H 10.274721 8.229323 8.528001 8.252149 8.814284 39 H 9.033220 7.165651 6.900412 7.033047 7.137492 40 H 7.147402 5.020334 4.586472 4.572756 4.724544 41 H 4.480686 3.884815 2.719074 3.784439 3.663658 42 H 5.421529 6.151422 5.412401 6.114783 6.040626 43 H 4.453683 5.044309 4.676126 5.091554 5.453684 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157062 2.841161 4.206706 46 H 6.165347 4.168771 2.766973 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367168 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530680 1.466166 4.219824 0.000000 21 C 4.712333 3.018716 2.496325 3.709328 1.398252 22 C 5.963139 4.394682 3.763918 2.447068 2.416751 23 C 6.306027 5.195728 4.258190 1.427721 2.792105 24 C 5.521082 4.934827 3.752697 2.447983 2.416780 25 C 4.140600 3.757449 2.478329 3.711137 1.397661 26 C 3.835242 6.192411 5.727865 10.277357 6.743692 27 C 4.831657 7.194106 6.541544 10.561886 7.379018 28 C 6.074320 8.471406 7.885292 11.906750 8.755037 29 C 6.521302 8.908971 8.511963 12.922804 9.527378 30 C 5.825087 8.127473 7.909768 12.699394 9.051040 31 C 4.495731 6.774625 6.558643 11.440336 7.717163 32 H 7.043088 8.465457 7.693692 10.053714 7.990198 33 H 5.483044 7.204091 7.028727 11.452397 8.019257 34 H 2.498465 4.243892 3.233189 7.104567 3.827133 35 H 2.116813 4.256528 4.325156 9.776913 5.690490 36 H 3.480138 1.076062 2.205822 6.595794 2.931681 37 H 4.821039 2.725010 2.720554 4.572258 2.154459 38 H 6.850538 5.055456 4.635703 2.665088 3.396883 39 H 6.158816 5.871961 4.619208 2.667281 3.396724 40 H 3.755356 4.025082 2.674279 4.583379 2.142895 41 H 4.854459 7.114041 6.284528 9.832549 6.940993 42 H 7.578770 9.968734 9.584195 13.946318 10.596232 43 H 6.468236 8.672345 8.596871 13.568347 9.808874 44 H 3.049297 4.665466 4.602086 9.545835 5.747075 45 H 2.623367 3.921518 3.446816 7.860654 4.308943 46 H 2.745621 4.789300 4.146988 8.477232 5.020528 47 H 2.700055 4.528921 4.396532 9.376462 5.559682 48 H 3.427317 5.715048 5.377685 10.154585 6.478351 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397042 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012178 9.055083 9.015270 7.911988 6.700182 27 C 8.711399 9.628422 9.393112 8.173906 7.079461 28 C 10.088282 11.010334 10.757913 9.520413 8.445715 29 C 10.817742 11.836873 11.713375 10.535996 9.383852 30 C 10.270411 11.383227 11.420375 10.341325 9.107825 31 C 8.912935 10.044784 10.136575 9.106853 7.846134 32 H 8.879273 9.442898 9.191049 8.330507 7.694352 33 H 8.969960 10.022654 10.224562 9.403486 8.276953 34 H 5.160727 6.037910 5.861533 4.729867 3.552076 35 H 6.797321 8.060479 8.379223 7.515495 6.143626 36 H 2.914987 4.237334 5.264305 5.280508 4.285787 37 H 1.080935 2.127350 3.379672 3.861735 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861356 3.385481 2.138126 1.079769 41 H 8.296458 9.101403 8.733039 7.457244 6.460465 42 H 11.892820 12.903415 12.754393 11.557558 10.424657 43 H 10.976463 12.139610 12.262300 11.233684 9.970275 44 H 6.692549 7.867214 8.214300 7.467659 6.220870 45 H 5.283393 6.336343 6.570629 5.817302 4.652576 46 H 6.374901 7.348605 7.216829 6.058080 4.837704 47 H 6.758751 7.900342 8.039829 7.068800 5.767762 48 H 7.786843 8.873835 8.856156 7.736155 6.465976 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176866 5.176485 5.772248 6.334922 6.329223 33 H 3.348074 4.237502 4.660441 4.382051 3.515010 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235661 8.262800 9.533167 9.935395 9.105484 37 H 8.309188 9.146068 10.504717 11.118283 10.447981 38 H 10.029788 10.650143 12.032719 12.826633 12.324515 39 H 8.139362 8.219573 9.518613 10.628932 10.574036 40 H 5.883861 6.142813 7.490334 8.483767 8.304233 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433507 5.670017 6.125374 5.452864 46 H 3.359492 3.616196 4.721992 5.487683 5.324561 47 H 3.997926 4.616560 5.528321 5.915558 5.449095 48 H 2.664476 3.042594 3.799996 4.217546 3.951586 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331270 5.207680 0.000000 35 H 2.797023 7.017849 4.409609 3.507372 0.000000 36 H 7.756320 9.310246 8.046179 5.279217 5.197183 37 H 9.072830 9.301091 9.026086 5.700295 6.817850 38 H 10.971845 10.242416 10.818288 7.063372 8.931853 39 H 9.411407 8.364318 9.786966 4.994606 8.045877 40 H 7.099457 7.196866 7.761715 2.742034 5.591234 41 H 3.357700 5.078578 4.931257 3.150423 4.414839 42 H 3.376613 7.024986 5.155081 6.903201 5.941829 43 H 2.128704 7.013689 3.759001 6.533451 4.522014 44 H 2.962226 5.150013 2.559371 3.528068 2.456504 45 H 4.131973 4.665052 3.718581 2.379853 3.252111 46 H 4.351669 7.432439 6.365630 2.576272 3.053654 47 H 4.501211 8.585664 6.689816 3.866919 2.513064 48 H 3.200023 7.616008 5.752996 3.671857 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279498 0.000000 38 H 4.693504 2.452776 0.000000 39 H 6.293853 4.941992 4.287731 0.000000 40 H 4.756008 4.283206 4.941578 2.469165 0.000000 41 H 8.187344 8.843036 10.147151 7.398601 5.472396 42 H 10.990454 12.196697 13.897846 11.612076 9.505250 43 H 9.597235 11.068585 13.046722 11.520578 9.212974 44 H 5.528219 6.684802 8.665945 8.017287 5.815041 45 H 4.820968 5.454418 7.177286 6.353797 4.313808 46 H 5.806231 6.818433 8.372636 6.278687 3.955032 47 H 5.431154 6.955537 8.830828 7.476199 5.102123 48 H 6.719089 8.079686 9.865092 7.988483 5.618452 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474888 7.182287 6.118872 1.768568 0.000000 46 H 3.380589 6.440127 6.187563 4.648969 4.321499 47 H 4.729877 6.819842 6.074911 4.773850 4.900833 48 H 3.322965 5.107483 4.707072 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392853 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244886640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846615872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2375 621. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000352 0.000001217 -0.000000242 2 9 0.000001281 0.000001537 0.000000518 3 9 0.000000590 0.000000426 0.000000193 4 8 -0.000000072 -0.000000131 0.000000072 5 7 0.000001262 -0.000000388 0.000000774 6 7 0.000000864 -0.000000764 0.000000586 7 7 0.000002357 -0.000000447 0.000001242 8 7 -0.000000867 0.000000273 -0.000000550 9 7 -0.000002439 -0.000002985 -0.000001063 10 6 0.000001771 -0.000000999 0.000000899 11 6 0.000001743 -0.000000350 0.000001155 12 6 0.000000906 0.000000234 0.000000397 13 6 0.000000204 0.000000536 0.000000043 14 6 0.000000000 0.000001030 -0.000000095 15 6 -0.000000555 0.000001234 -0.000000378 16 6 0.000000095 0.000000430 0.000000046 17 6 -0.000000848 0.000000480 -0.000000310 18 6 -0.000000569 0.000000097 -0.000000809 19 6 -0.000002134 -0.000002517 -0.000000972 20 6 -0.000001040 -0.000000737 -0.000000434 21 6 -0.000001130 -0.000000989 -0.000000414 22 6 -0.000001306 -0.000001626 -0.000000809 23 6 -0.000001760 -0.000001914 -0.000000657 24 6 -0.000001687 -0.000001701 -0.000000457 25 6 -0.000001275 -0.000001090 -0.000000699 26 6 0.000000590 0.000000725 0.000000257 27 6 0.000000389 0.000000443 0.000000279 28 6 0.000000632 0.000000755 0.000000371 29 6 0.000001208 0.000001260 0.000000432 30 6 0.000001304 0.000001525 0.000000626 31 6 0.000001100 0.000001187 0.000000509 32 1 0.000001729 -0.000001564 0.000001052 33 1 0.000001950 0.000000560 0.000000989 34 1 -0.000000252 -0.000000320 -0.000000142 35 1 0.000000244 0.000001428 -0.000000005 36 1 -0.000000801 0.000000534 -0.000000362 37 1 -0.000001070 -0.000000582 -0.000000494 38 1 -0.000001588 -0.000001678 -0.000000764 39 1 -0.000001836 -0.000001992 -0.000000794 40 1 -0.000001272 -0.000000896 -0.000000573 41 1 0.000000110 0.000000031 0.000000039 42 1 0.000001335 0.000001468 0.000000577 43 1 0.000001637 0.000001977 0.000000701 44 1 0.000001074 0.000000621 0.000000506 45 1 0.000000628 -0.000000098 0.000000248 46 1 -0.000000904 0.000000781 -0.000000548 47 1 -0.000000851 0.000001560 -0.000000602 48 1 -0.000000395 0.000001418 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002985 RMS 0.000001041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000077 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= -9.09D-12 DEPred=-7.25D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00143 0.00162 0.00258 0.00356 0.00687 Eigenvalues --- 0.00865 0.01136 0.01371 0.01694 0.01755 Eigenvalues --- 0.01837 0.01883 0.01947 0.02111 0.02123 Eigenvalues --- 0.02183 0.02191 0.02221 0.02230 0.02235 Eigenvalues --- 0.02247 0.02256 0.02266 0.02275 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02419 Eigenvalues --- 0.02510 0.02611 0.02753 0.03754 0.04603 Eigenvalues --- 0.04938 0.05010 0.05373 0.05503 0.05602 Eigenvalues --- 0.05703 0.05985 0.06478 0.06756 0.07250 Eigenvalues --- 0.07589 0.08196 0.08307 0.09543 0.12788 Eigenvalues --- 0.15305 0.15592 0.15806 0.15922 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16026 0.16057 0.16262 0.16703 0.17188 Eigenvalues --- 0.19116 0.19552 0.20914 0.22047 0.22294 Eigenvalues --- 0.22768 0.23003 0.23107 0.23796 0.24219 Eigenvalues --- 0.24372 0.24611 0.24889 0.24990 0.25005 Eigenvalues --- 0.25599 0.25766 0.25957 0.26084 0.27831 Eigenvalues --- 0.29607 0.29837 0.30666 0.31248 0.32192 Eigenvalues --- 0.33611 0.34671 0.34691 0.35001 0.35041 Eigenvalues --- 0.35133 0.35225 0.35419 0.35855 0.35951 Eigenvalues --- 0.35995 0.36008 0.36021 0.36044 0.36190 Eigenvalues --- 0.36470 0.36500 0.36584 0.37158 0.38687 Eigenvalues --- 0.39215 0.40691 0.41696 0.42540 0.42920 Eigenvalues --- 0.43571 0.44302 0.46123 0.46572 0.47198 Eigenvalues --- 0.47283 0.47618 0.48012 0.48325 0.48515 Eigenvalues --- 0.48852 0.50388 0.51396 0.52713 0.53017 Eigenvalues --- 0.53197 0.53794 0.55033 0.56210 0.61457 Eigenvalues --- 0.64647 0.69524 1.29145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.79141333D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29244 0.70756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 0.00000 -0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 -0.00000 0.00000 2.13789 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 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D115 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.183925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900784 8.090872 6.694019 2 9 0 -1.723582 11.016831 3.033690 3 9 0 2.311107 9.211241 -0.086297 4 8 0 1.182476 8.320967 4.470140 5 7 0 1.081512 11.278836 4.989415 6 7 0 2.355131 11.067830 5.378264 7 7 0 2.183428 13.004724 4.225261 8 7 0 -0.474353 7.323283 6.509523 9 7 0 3.564407 4.010973 12.041768 10 6 0 2.971819 12.129554 4.897532 11 6 0 1.001202 12.430695 4.301008 12 6 0 0.044764 10.309826 5.235365 13 6 0 0.064245 9.133177 4.230341 14 6 0 -1.252285 8.309438 4.388233 15 6 0 -1.246109 7.079320 3.480133 16 6 0 -1.420539 7.885671 5.816484 17 6 0 -2.169493 7.369032 8.064583 18 6 0 -0.874050 7.026983 7.792592 19 6 0 2.813710 4.524035 11.323199 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191028 6.312017 10.084740 22 6 0 0.701853 5.700232 10.942725 23 6 0 1.886964 5.155101 10.439297 24 6 0 2.162951 5.231815 9.071937 25 6 0 1.260645 5.843270 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193203 1.985008 28 6 0 1.305879 9.653694 0.684419 29 6 0 0.399086 10.549143 0.148834 30 6 0 -0.633365 11.001689 0.958250 31 6 0 -0.719158 10.539111 2.255735 32 1 0 4.028173 12.281090 5.043864 33 1 0 0.073617 12.798903 3.895168 34 1 0 1.028597 7.882527 5.322472 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727599 7.220901 8.972595 37 1 0 -1.093594 6.747552 10.489839 38 1 0 0.493946 5.647148 12.001438 39 1 0 3.079412 4.810834 8.684727 40 1 0 1.467100 5.898018 7.163130 41 1 0 1.944574 8.498221 2.371696 42 1 0 0.505979 10.884637 -0.871751 43 1 0 -1.366779 11.708180 0.598857 44 1 0 -0.910070 10.827567 5.197696 45 1 0 0.190118 9.913129 6.237514 46 1 0 -0.387993 6.452606 3.714435 47 1 0 -2.155285 6.497306 3.620379 48 1 0 -1.183234 7.378014 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655276 4.216189 4.777815 0.000000 5 N 5.378427 3.429586 5.616913 3.004802 0.000000 6 N 6.182082 4.704842 5.771507 3.121709 1.348271 7 N 7.489321 4.542719 5.744245 4.795774 2.185598 8 N 2.551627 5.223437 7.404594 2.810612 4.514183 9 N 9.329667 12.577374 13.255320 9.032120 10.426998 10 C 7.350223 5.172896 5.813059 4.229628 2.074951 11 C 6.307620 3.321078 5.597248 4.117200 1.344297 12 C 3.965814 2.911061 5.887554 2.415682 1.440250 13 C 3.993433 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790719 2.436166 3.824311 15 C 3.753698 3.991401 5.469762 2.901694 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296262 17 C 1.712975 6.230181 9.481896 5.006186 5.942412 18 C 2.538971 6.267993 8.774571 4.116112 5.455298 19 C 8.173560 11.465574 12.345004 8.002627 9.420439 20 C 3.976234 7.543414 9.508919 4.793165 6.229246 21 C 4.690852 8.614018 10.868127 6.119325 7.228485 22 C 6.061820 9.833707 11.685727 6.999544 8.167427 23 C 6.750436 10.111327 11.288059 6.793367 8.237117 24 C 6.282525 9.221279 9.986543 5.628564 7.375837 25 C 4.970171 7.911092 9.025920 4.496473 6.326472 26 C 5.198962 2.365698 3.614112 2.345787 2.878113 27 C 6.351664 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606997 29 C 7.731216 3.612043 2.345440 4.924648 4.942609 30 C 6.820051 2.344409 3.600930 4.776706 4.389523 31 C 5.518309 1.357313 4.053500 3.666056 3.355981 32 H 8.263861 6.222688 6.220197 4.910166 3.112923 33 H 6.232671 2.673547 5.807731 4.648879 2.126930 34 H 4.167084 4.757822 5.715338 0.970761 3.413011 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119531 10.555261 6.063904 6.844113 37 H 4.413467 8.614974 11.380527 6.625172 7.451059 38 H 6.757564 10.685103 12.732564 8.021461 9.012748 39 H 7.105231 9.670438 9.843004 5.803632 7.712457 40 H 4.909897 7.309923 8.015235 3.633715 5.816091 41 H 6.505836 4.498556 2.585435 2.239571 3.915246 42 H 8.755115 4.498987 2.583733 5.963711 5.902533 43 H 7.251834 2.556107 4.497887 5.740971 5.045341 44 H 3.700193 2.319600 6.396020 3.345315 2.052662 45 H 3.617001 3.891644 6.706849 2.577473 2.053653 46 H 4.227997 4.804098 5.416712 2.555040 5.203606 47 H 3.541537 4.577846 6.407304 3.897240 5.934151 48 H 4.647033 3.727069 4.682899 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675360 0.000000 9 N 9.780790 11.995517 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830633 0.000000 11 C 2.202501 1.316399 5.756776 11.720969 2.080831 12 C 2.435732 3.585620 3.288221 9.919201 3.463119 13 C 3.210727 4.413597 2.959810 9.975294 4.228168 14 C 4.647832 5.820343 2.465270 10.012688 5.718018 15 C 5.699127 6.886752 3.135655 10.288704 6.730884 16 C 4.957202 6.459510 1.300712 8.866630 6.176392 17 C 6.431924 8.090077 2.300827 7.744171 7.689335 18 C 5.708330 7.603118 1.376160 6.844832 7.014863 19 C 8.852898 11.077006 6.466732 1.158931 9.957817 20 C 6.183378 8.269092 2.455416 5.378752 7.478788 21 C 7.159022 9.206729 3.726273 4.819549 8.411567 22 C 7.906179 10.033693 4.865289 3.500815 9.112260 23 C 7.797024 10.015922 5.071483 2.586650 8.973910 24 C 6.909358 9.160175 4.230317 3.503488 8.103008 25 C 6.047997 8.252780 2.851620 4.822717 7.314005 26 C 3.660016 4.168026 4.416995 11.331588 4.287137 27 C 4.040351 4.525592 5.179529 11.554464 4.492815 28 C 5.013272 4.953489 6.521648 12.881407 5.162903 29 C 5.607325 5.082422 7.185224 13.935882 5.627325 30 C 5.335918 4.756032 6.661276 13.759934 5.457782 31 C 4.413727 4.287573 5.338183 12.519263 4.809564 32 H 2.093536 2.144024 6.855710 10.843458 1.077154 33 H 3.225135 2.145373 6.092416 12.481202 3.138843 34 H 3.450936 5.364178 1.995170 8.158934 4.689768 35 H 5.073565 5.880972 3.315369 10.917510 6.018237 36 H 7.317938 8.950306 3.339809 7.701481 8.554786 37 H 7.529057 9.441187 4.069132 5.620883 8.761702 38 H 8.758666 10.837768 5.823071 3.479429 9.931109 39 H 7.113879 9.371737 4.865506 3.484928 8.241243 40 H 5.540875 7.723307 2.495560 5.635667 6.799202 41 H 3.976292 4.878660 4.934906 10.782835 4.541108 42 H 6.520400 5.769587 8.253939 14.945240 6.396469 43 H 6.091420 5.237919 7.413483 14.645948 6.122058 44 H 3.279005 3.905813 3.767061 10.645572 4.105402 45 H 2.599793 4.192899 2.687529 8.939275 3.800782 46 H 5.620796 7.057152 2.928831 9.535591 6.701924 47 H 6.657605 7.844540 3.443099 10.479338 7.722728 48 H 5.898802 6.796931 4.135806 11.232163 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891597 2.505335 1.499263 2.477734 17 C 7.059620 4.642809 4.775270 3.903996 4.685484 18 C 6.701331 4.261535 4.243357 3.657515 4.328796 19 C 10.729009 8.843312 8.894514 8.885683 9.193765 20 C 7.539333 5.241587 5.256565 4.914255 5.440696 21 C 8.503599 6.289238 6.503699 6.129124 6.732220 22 C 9.460505 7.365737 7.566225 7.320382 7.834968 23 C 9.560200 7.552866 7.595954 7.511332 7.870752 24 C 8.714087 6.707623 6.562488 6.562979 6.804649 25 C 7.670217 5.508708 5.308927 5.204923 5.503889 26 C 3.274624 2.526941 1.516902 2.515738 3.005707 27 C 3.986434 3.631132 2.524537 3.557027 3.573423 28 C 4.569933 4.767812 3.792909 4.697815 4.577780 29 C 4.598188 5.104471 4.333103 5.071076 5.083689 30 C 3.985963 4.385459 3.832047 4.404096 4.703225 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884519 34 H 4.661542 2.620552 1.920117 2.501496 3.035399 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929037 5.585189 5.825818 4.937392 5.690518 37 H 8.659556 6.449430 6.798022 6.300339 7.019210 38 H 10.274748 8.229342 8.528012 8.252152 8.814281 39 H 9.033174 7.165619 6.900393 7.033043 7.137504 40 H 7.147354 5.020295 4.586448 4.572752 4.724558 41 H 4.480687 3.884816 2.719074 3.784437 3.663656 42 H 5.421529 6.151422 5.412401 6.114783 6.040624 43 H 4.453682 5.044309 4.676126 5.091554 5.453683 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165345 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712334 3.018715 2.496325 3.709328 1.398252 22 C 5.963140 4.394681 3.763918 2.447068 2.416751 23 C 6.306028 5.195729 4.258191 1.427721 2.792105 24 C 5.521081 4.934829 3.752697 2.447983 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277354 6.743691 27 C 4.831656 7.194107 6.541544 10.561883 7.379017 28 C 6.074319 8.471406 7.885292 11.906747 8.755037 29 C 6.521302 8.908973 8.511964 12.922801 9.527378 30 C 5.825088 8.127476 7.909769 12.699390 9.051040 31 C 4.495732 6.774628 6.558644 11.440332 7.717163 32 H 7.043090 8.465467 7.693695 10.053700 7.990197 33 H 5.483047 7.204100 7.028730 11.452388 8.019257 34 H 2.498465 4.243894 3.233190 7.104564 3.827132 35 H 2.116813 4.256528 4.325156 9.776912 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821043 2.725007 2.720555 4.572257 2.154459 38 H 6.850540 5.055455 4.635703 2.665088 3.396883 39 H 6.158814 5.871964 4.619208 2.667282 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832546 6.940993 42 H 7.578770 9.968736 9.584196 13.946314 10.596232 43 H 6.468237 8.672348 8.596872 13.568344 9.808874 44 H 3.049299 4.665474 4.602088 9.545828 5.747074 45 H 2.623369 3.921527 3.446819 7.860647 4.308943 46 H 2.745621 4.789297 4.146990 8.477239 5.020532 47 H 2.700053 4.528914 4.396531 9.376468 5.559683 48 H 3.427317 5.715044 5.377686 10.154590 6.478354 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397042 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015267 7.911977 6.700170 27 C 8.711407 9.628428 9.393110 8.173895 7.079449 28 C 10.088290 11.010339 10.757911 9.520403 8.445705 29 C 10.817750 11.836879 11.713372 10.535985 9.383841 30 C 10.270420 11.383234 11.420372 10.341314 9.107814 31 C 8.912944 10.044791 10.136573 9.106842 7.846123 32 H 8.879298 9.442917 9.191038 8.330469 7.694317 33 H 8.969979 10.022668 10.224556 9.403461 8.276929 34 H 5.160736 6.037916 5.861531 4.729855 3.552062 35 H 6.797324 8.060481 8.379223 7.515493 6.143623 36 H 2.914984 4.237333 5.264308 5.280513 4.285792 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296465 9.101408 8.733037 7.457233 6.460454 42 H 11.892828 12.903421 12.754391 11.557547 10.424646 43 H 10.976473 12.139617 12.262297 11.233673 9.970264 44 H 6.692564 7.867224 8.214295 7.467640 6.220851 45 H 5.283411 6.336354 6.570623 5.817279 4.652551 46 H 6.374900 7.348606 7.216835 6.058092 4.837716 47 H 6.758743 7.900337 8.039834 7.068814 5.767776 48 H 7.786842 8.873836 8.856161 7.736163 6.465983 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176866 5.176486 5.772249 6.334922 6.329222 33 H 3.348075 4.237503 4.660442 4.382051 3.515010 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235664 8.262801 9.533168 9.935397 9.105487 37 H 8.309206 9.146083 10.504732 11.118299 10.447999 38 H 10.029799 10.650153 12.032730 12.826644 12.324527 39 H 8.139343 8.219554 9.518595 10.628913 10.574018 40 H 5.883838 6.142792 7.490314 8.483747 8.304213 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324558 47 H 3.997925 4.616559 5.528319 5.915557 5.449095 48 H 2.664475 3.042593 3.799994 4.217544 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774539 0.000000 33 H 2.902221 4.150439 0.000000 34 H 4.417800 5.331269 5.207680 0.000000 35 H 2.797024 7.017849 4.409609 3.507372 0.000000 36 H 7.756323 9.310258 8.046190 5.279219 5.197183 37 H 9.072849 9.301139 9.026124 5.700311 6.817856 38 H 10.971857 10.242451 10.818313 7.063382 8.931857 39 H 9.411388 8.364255 9.786926 4.994587 8.045872 40 H 7.099436 7.196804 7.761674 2.742004 5.591228 41 H 3.357700 5.078579 4.931259 3.150423 4.414838 42 H 3.376614 7.024986 5.155082 6.903201 5.941829 43 H 2.128704 7.013688 3.759000 6.533451 4.522015 44 H 2.962227 5.150014 2.559372 3.528067 2.456504 45 H 4.131973 4.665052 3.718581 2.379851 3.252110 46 H 4.351667 7.432438 6.365629 2.576273 3.053653 47 H 4.501211 8.585664 6.689816 3.866919 2.513064 48 H 3.200022 7.616008 5.752995 3.671859 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187344 8.843051 10.147161 7.398583 5.472373 42 H 10.990456 12.196714 13.897857 11.612058 9.505232 43 H 9.597238 11.068604 13.046734 11.520559 9.212955 44 H 5.528228 6.684832 8.665963 8.017258 5.815008 45 H 4.820978 5.454453 7.177307 6.353761 4.313764 46 H 5.806227 6.818428 8.372634 6.278702 3.955051 47 H 5.431146 6.955522 8.830818 7.476219 5.102147 48 H 6.719085 8.079683 9.865091 7.988493 5.618464 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474888 7.182287 6.118872 1.768568 0.000000 46 H 3.380585 6.440123 6.187561 4.648969 4.321499 47 H 4.729874 6.819841 6.074911 4.773851 4.900833 48 H 3.322964 5.107481 4.707070 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245398021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847127246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000013 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3013 1633. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2003 90. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 0.000001159 -0.000000218 2 9 0.000001247 0.000001527 0.000000514 3 9 0.000000565 0.000000445 0.000000231 4 8 -0.000000074 -0.000000128 -0.000000007 5 7 0.000001268 -0.000000304 0.000000751 6 7 0.000001069 -0.000000873 0.000000641 7 7 0.000002212 -0.000000534 0.000001212 8 7 -0.000000602 0.000000160 -0.000000471 9 7 -0.000002322 -0.000003081 -0.000000958 10 6 0.000001677 -0.000000997 0.000000954 11 6 0.000001826 -0.000000092 0.000001025 12 6 0.000000850 0.000000210 0.000000415 13 6 0.000000320 0.000000443 0.000000114 14 6 -0.000000061 0.000000984 -0.000000108 15 6 -0.000000566 0.000001215 -0.000000410 16 6 -0.000000250 0.000000668 -0.000000181 17 6 -0.000000770 0.000000533 -0.000000373 18 6 -0.000000799 0.000000021 -0.000000479 19 6 -0.000002356 -0.000002354 -0.000001166 20 6 -0.000001050 -0.000000714 -0.000000457 21 6 -0.000001161 -0.000000926 -0.000000429 22 6 -0.000001253 -0.000001619 -0.000000763 23 6 -0.000001683 -0.000001970 -0.000000639 24 6 -0.000001670 -0.000001761 -0.000000438 25 6 -0.000001248 -0.000001141 -0.000000646 26 6 0.000000581 0.000000738 0.000000273 27 6 0.000000436 0.000000456 0.000000209 28 6 0.000000683 0.000000740 0.000000332 29 6 0.000001148 0.000001270 0.000000488 30 6 0.000001321 0.000001529 0.000000573 31 6 0.000001075 0.000001225 0.000000466 32 1 0.000001709 -0.000001581 0.000001065 33 1 0.000001972 0.000000512 0.000001016 34 1 -0.000000277 -0.000000295 -0.000000119 35 1 0.000000261 0.000001419 0.000000009 36 1 -0.000000736 0.000000538 -0.000000430 37 1 -0.000001026 -0.000000547 -0.000000503 38 1 -0.000001582 -0.000001636 -0.000000766 39 1 -0.000001880 -0.000002024 -0.000000807 40 1 -0.000001285 -0.000000934 -0.000000615 41 1 0.000000122 0.000000017 0.000000056 42 1 0.000001334 0.000001466 0.000000585 43 1 0.000001647 0.000001961 0.000000704 44 1 0.000001067 0.000000622 0.000000511 45 1 0.000000604 -0.000000109 0.000000317 46 1 -0.000000880 0.000000757 -0.000000539 47 1 -0.000000846 0.000001577 -0.000000601 48 1 -0.000000399 0.000001427 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003081 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000047 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= 5.37D-11 DEPred=-2.18D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00134 0.00240 0.00282 0.00360 0.00678 Eigenvalues --- 0.00856 0.01126 0.01359 0.01695 0.01739 Eigenvalues --- 0.01835 0.01874 0.01948 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02237 Eigenvalues --- 0.02240 0.02256 0.02266 0.02276 0.02282 Eigenvalues --- 0.02300 0.02314 0.02316 0.02332 0.02423 Eigenvalues --- 0.02510 0.02611 0.02750 0.03741 0.04607 Eigenvalues --- 0.04791 0.05012 0.05369 0.05465 0.05601 Eigenvalues --- 0.05703 0.05979 0.06464 0.06742 0.07189 Eigenvalues --- 0.07616 0.08179 0.08302 0.09537 0.12782 Eigenvalues --- 0.15134 0.15581 0.15813 0.15918 0.15996 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16027 0.16059 0.16255 0.16691 0.17211 Eigenvalues --- 0.19101 0.19531 0.20757 0.22046 0.22268 Eigenvalues --- 0.22823 0.22952 0.23093 0.23754 0.24233 Eigenvalues --- 0.24386 0.24612 0.24888 0.24993 0.25004 Eigenvalues --- 0.25602 0.25690 0.25940 0.26124 0.27838 Eigenvalues --- 0.29590 0.29790 0.30642 0.31261 0.32188 Eigenvalues --- 0.33596 0.34670 0.34683 0.34998 0.35041 Eigenvalues --- 0.35128 0.35221 0.35418 0.35848 0.35951 Eigenvalues --- 0.35992 0.36006 0.36021 0.36044 0.36188 Eigenvalues --- 0.36473 0.36500 0.36586 0.37143 0.38561 Eigenvalues --- 0.39221 0.40683 0.41577 0.42492 0.42923 Eigenvalues --- 0.43539 0.44326 0.46127 0.46457 0.47180 Eigenvalues --- 0.47274 0.47619 0.48003 0.48301 0.48503 Eigenvalues --- 0.48838 0.50237 0.51239 0.52696 0.52956 Eigenvalues --- 0.53151 0.53774 0.54980 0.56211 0.61440 Eigenvalues --- 0.64368 0.69256 1.28948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.09514368D-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= 1.33766240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 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-0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.061123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090866 6.694013 2 9 0 -1.723587 11.016822 3.033691 3 9 0 2.311119 9.211263 -0.086293 4 8 0 1.182479 8.320964 4.470137 5 7 0 1.081503 11.278835 4.989419 6 7 0 2.355125 11.067830 5.378260 7 7 0 2.183409 13.004734 4.225275 8 7 0 -0.474350 7.323274 6.509517 9 7 0 3.564400 4.010972 12.041773 10 6 0 2.971806 12.129562 4.897535 11 6 0 1.001185 12.430700 4.301022 12 6 0 0.044760 10.309819 5.235366 13 6 0 0.064247 9.133172 4.230339 14 6 0 -1.252282 8.309429 4.388226 15 6 0 -1.246101 7.079313 3.480124 16 6 0 -1.420536 7.885661 5.816477 17 6 0 -2.169490 7.369031 8.064579 18 6 0 -0.874047 7.026980 7.792587 19 6 0 2.813704 4.524034 11.323203 20 6 0 0.071486 6.388576 8.713485 21 6 0 -0.191002 6.312068 10.084745 22 6 0 0.701877 5.700283 10.942733 23 6 0 1.886962 5.155101 10.439298 24 6 0 2.162926 5.231762 9.071932 25 6 0 1.260622 5.843219 8.221555 26 6 0 0.183190 9.635531 2.803988 27 6 0 1.216711 9.193212 1.985008 28 6 0 1.305887 9.653709 0.684421 29 6 0 0.399092 10.549155 0.148838 30 6 0 -0.633364 11.001693 0.958253 31 6 0 -0.719158 10.539110 2.255737 32 1 0 4.028160 12.281101 5.043864 33 1 0 0.073597 12.798905 3.895189 34 1 0 1.028602 7.882524 5.322469 35 1 0 -2.084127 8.959698 4.117363 36 1 0 -2.727594 7.220900 8.972591 37 1 0 -1.093546 6.747646 10.489846 38 1 0 0.493989 5.647240 12.001451 39 1 0 3.079366 4.810741 8.684717 40 1 0 1.467058 5.897928 7.163116 41 1 0 1.944583 8.498231 2.371696 42 1 0 0.505985 10.884654 -0.871745 43 1 0 -1.366780 11.708183 0.598861 44 1 0 -0.910076 10.827555 5.197698 45 1 0 0.190115 9.913120 6.237515 46 1 0 -0.387983 6.452600 3.714428 47 1 0 -2.155276 6.497297 3.620366 48 1 0 -1.183223 7.378010 2.435282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831663 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655274 4.216188 4.777815 0.000000 5 N 5.378418 3.429585 5.616909 3.004804 0.000000 6 N 6.182077 4.704838 5.771492 3.121708 1.348271 7 N 7.489309 4.542717 5.744245 4.795781 2.185598 8 N 2.551628 5.223434 7.404597 2.810612 4.514182 9 N 9.329665 12.577372 13.255329 9.032124 10.426999 10 C 7.350216 5.172892 5.813048 4.229631 2.074951 11 C 6.307607 3.321078 5.597253 4.117207 1.344297 12 C 3.965806 2.911062 5.887552 2.415683 1.440250 13 C 3.993430 2.859450 4.867016 1.402721 2.492967 14 C 2.842881 3.063800 5.790722 2.436166 3.824311 15 C 3.753703 3.991400 5.469767 2.901693 5.033060 16 C 1.733004 4.199989 7.108106 2.962737 4.296260 17 C 1.712975 6.230173 9.481898 5.006185 5.942401 18 C 2.538970 6.267987 8.774573 4.116111 5.455291 19 C 8.173557 11.465571 12.345012 8.002631 9.420439 20 C 3.976233 7.543409 9.508923 4.793165 6.229241 21 C 4.690852 8.613995 10.868117 6.119309 7.228444 22 C 6.061819 9.833688 11.685720 6.999532 8.167393 23 C 6.750434 10.111324 11.288066 6.793370 8.237115 24 C 6.282523 9.221294 9.986565 5.628584 7.375871 25 C 4.970169 7.911107 9.025941 4.496495 6.326509 26 C 5.198959 2.365698 3.614112 2.345787 2.878111 27 C 6.351664 3.615334 2.342722 2.633980 3.659862 28 C 7.500248 4.068766 1.341734 4.015355 4.606993 29 C 7.731214 3.612042 2.345440 4.924648 4.942605 30 C 6.820047 2.344409 3.600930 4.776706 4.389519 31 C 5.518304 1.357313 4.053500 3.666055 3.355979 32 H 8.263855 6.222683 6.220181 4.910168 3.112923 33 H 6.232654 2.673550 5.807744 4.648886 2.126929 34 H 4.167084 4.757822 5.715339 0.970761 3.413011 35 H 2.839176 2.352891 6.087052 3.347110 4.019962 36 H 2.445149 7.119522 10.555262 6.063902 6.844101 37 H 4.413467 8.614933 11.380504 6.625143 7.450987 38 H 6.757564 10.685073 12.732549 8.021441 9.012693 39 H 7.105229 9.670465 9.843039 5.803665 7.712517 40 H 4.909894 7.309956 8.015271 3.633762 5.816165 41 H 6.505837 4.498556 2.585435 2.239571 3.915244 42 H 8.755113 4.498987 2.583733 5.963711 5.902529 43 H 7.251829 2.556107 4.497887 5.740971 5.045337 44 H 3.700180 2.319602 6.396019 3.345315 2.052662 45 H 3.616994 3.891645 6.706848 2.577474 2.053653 46 H 4.228001 4.804099 5.416720 2.555040 5.203608 47 H 3.541545 4.577844 6.407310 3.897239 5.934151 48 H 4.647037 3.727069 4.682904 3.259807 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675360 0.000000 9 N 9.780797 11.995521 7.608463 0.000000 10 C 1.318584 1.356256 6.129835 10.830642 0.000000 11 C 2.202501 1.316399 5.756775 11.720969 2.080831 12 C 2.435732 3.585620 3.288219 9.919199 3.463119 13 C 3.210724 4.413600 2.959809 9.975295 4.228168 14 C 4.647831 5.820344 2.465270 10.012689 5.718018 15 C 5.699125 6.886755 3.135656 10.288706 6.730884 16 C 4.957202 6.459508 1.300712 8.866630 6.176392 17 C 6.431918 8.090064 2.300828 7.744167 7.689326 18 C 5.708328 7.603111 1.376160 6.844830 7.014859 19 C 8.852904 11.077009 6.466731 1.158931 9.957824 20 C 6.183377 8.269087 2.455417 5.378750 7.478786 21 C 7.158983 9.206682 3.726269 4.819549 8.411524 22 C 7.906146 10.033652 4.865286 3.500815 9.112223 23 C 7.797028 10.015923 5.071484 2.586650 8.973914 24 C 6.909402 9.160218 4.230321 3.503487 8.103055 25 C 6.048043 8.252823 2.851625 4.822716 7.314052 26 C 3.660008 4.168028 4.416995 11.331590 4.287132 27 C 4.040339 4.525594 5.179531 11.554470 4.492808 28 C 5.013259 4.953489 6.521650 12.881413 5.162893 29 C 5.607312 5.082420 7.185225 13.935887 5.627315 30 C 5.335908 4.756029 6.661276 13.759936 5.457773 31 C 4.413719 4.287572 5.338182 12.519264 4.809558 32 H 2.093536 2.144024 6.855712 10.843470 1.077154 33 H 3.225135 2.145374 6.092413 12.481198 3.138843 34 H 3.450935 5.364181 1.995172 8.158936 4.689769 35 H 5.073563 5.880971 3.315369 10.917510 6.018236 36 H 7.317932 8.950290 3.339809 7.701475 8.554776 37 H 7.528986 9.441103 4.069124 5.620883 8.761623 38 H 8.758612 10.837702 5.823067 3.479428 9.931047 39 H 7.113954 9.371813 4.865512 3.484927 8.241325 40 H 5.540962 7.723390 2.495570 5.635667 6.799293 41 H 3.976281 4.878664 4.934909 10.782843 4.541103 42 H 6.520387 5.769584 8.253940 14.945245 6.396457 43 H 6.091411 5.237916 7.413482 14.645949 6.122049 44 H 3.279005 3.905811 3.767057 10.645567 4.105402 45 H 2.599796 4.192899 2.687528 8.939271 3.800784 46 H 5.620794 7.057158 2.928832 9.535595 6.701926 47 H 6.657604 7.844542 3.443101 10.479341 7.722728 48 H 5.898797 6.796934 4.135806 11.232166 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861869 3.896584 2.549151 1.529011 0.000000 16 C 5.368306 2.891595 2.505334 1.499263 2.477735 17 C 7.059605 4.642799 4.775266 3.903997 4.685489 18 C 6.701322 4.261528 4.243354 3.657515 4.328799 19 C 10.729008 8.843309 8.894515 8.885683 9.193767 20 C 7.539326 5.241581 5.256563 4.914255 5.440700 21 C 8.503553 6.289203 6.503680 6.129119 6.732230 22 C 9.460466 7.365708 7.566210 7.320378 7.834977 23 C 9.560197 7.552862 7.595954 7.511332 7.870754 24 C 8.714122 6.707646 6.562505 6.562985 6.804647 25 C 7.670254 5.508735 5.308946 5.204930 5.503885 26 C 3.274629 2.526941 1.516902 2.515739 3.005709 27 C 3.986440 3.631130 2.524537 3.557029 3.573427 28 C 4.569937 4.767811 3.792909 4.697817 4.577784 29 C 4.598191 5.104469 4.333103 5.071077 5.083693 30 C 3.985965 4.385458 3.832047 4.404096 4.703228 31 C 3.274276 3.084532 2.547438 3.131008 3.707694 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827094 3.681035 4.707062 5.884524 34 H 4.661545 2.620551 1.920117 2.501497 3.035400 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929020 5.585178 5.825815 4.937392 5.690524 37 H 8.659477 6.449370 6.797989 6.300328 7.019222 38 H 10.274687 8.229298 8.527989 8.252146 8.814293 39 H 9.033237 7.165661 6.900423 7.033052 7.137497 40 H 7.147428 5.020352 4.586487 4.572763 4.724546 41 H 4.480693 3.884815 2.719075 3.784440 3.663660 42 H 5.421531 6.151421 5.412401 6.114784 6.040628 43 H 4.453682 5.044309 4.676126 5.091554 5.453685 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157062 2.841162 4.206707 46 H 6.165351 4.168771 2.766973 2.156115 1.088133 47 H 6.755132 4.688678 3.499455 2.165371 1.088581 48 H 5.812254 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367168 0.000000 19 C 7.717083 6.598853 5.685903 0.000000 20 C 3.586091 2.530680 1.466167 4.219823 0.000000 21 C 4.712331 3.018717 2.496325 3.709327 1.398252 22 C 5.963138 4.394682 3.763918 2.447067 2.416751 23 C 6.306027 5.195727 4.258190 1.427720 2.792104 24 C 5.521084 4.934825 3.752697 2.447982 2.416779 25 C 4.140602 3.757448 2.478330 3.711136 1.397661 26 C 3.835242 6.192411 5.727864 10.277356 6.743690 27 C 4.831658 7.194107 6.541545 10.561888 7.379019 28 C 6.074321 8.471406 7.885293 11.906752 8.755039 29 C 6.521302 8.908971 8.511963 12.922805 9.527378 30 C 5.825087 8.127471 7.909767 12.699392 9.051038 31 C 4.495731 6.774623 6.558641 11.440333 7.717161 32 H 7.043090 8.465460 7.693693 10.053710 7.990197 33 H 5.483042 7.204081 7.028717 11.452383 8.019246 34 H 2.498466 4.243894 3.233190 7.104566 3.827133 35 H 2.116813 4.256527 4.325155 9.776912 5.690490 36 H 3.480139 1.076062 2.205822 6.595791 2.931680 37 H 4.821035 2.725013 2.720554 4.572258 2.154458 38 H 6.850536 5.055457 4.635703 2.665087 3.396883 39 H 6.158819 5.871959 4.619208 2.667281 3.396724 40 H 3.755359 4.025079 2.674279 4.583379 2.142895 41 H 4.854460 7.114043 6.284530 9.832553 6.940996 42 H 7.578770 9.968734 9.584195 13.946319 10.596233 43 H 6.468236 8.672343 8.596868 13.568344 9.808871 44 H 3.049295 4.665460 4.602078 9.545823 5.747065 45 H 2.623368 3.921517 3.446810 7.860642 4.308935 46 H 2.745622 4.789303 4.146993 8.477242 5.020536 47 H 2.700056 4.528924 4.396537 9.376472 5.559689 48 H 3.427318 5.715049 5.377688 10.154592 6.478357 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012170 9.055075 9.015269 7.911995 6.700189 27 C 8.711394 9.628418 9.393114 8.173915 7.079470 28 C 10.088277 11.010330 10.757916 9.520423 8.445725 29 C 10.817735 11.836867 11.713375 10.536004 9.383860 30 C 10.270401 11.383218 11.420373 10.341331 9.107832 31 C 8.912924 10.044774 10.136573 9.106858 7.846140 32 H 8.879256 9.442880 9.191046 8.330523 7.694369 33 H 8.969932 10.022627 10.224549 9.403489 8.276959 34 H 5.160722 6.037905 5.861533 4.729873 3.552084 35 H 6.797317 8.060476 8.379223 7.515498 6.143630 36 H 2.914989 4.237335 5.264303 5.280504 4.285783 37 H 1.080935 2.127350 3.379672 3.861735 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861356 3.385481 2.138126 1.079769 41 H 8.296455 9.101401 8.733043 7.457255 6.460475 42 H 11.892814 12.903409 12.754394 11.557566 10.424666 43 H 10.976453 12.139600 12.262297 11.233689 9.970281 44 H 6.692528 7.867194 8.214288 7.467659 6.220872 45 H 5.283372 6.336322 6.570618 5.817303 4.652580 46 H 6.374911 7.348617 7.216839 6.058088 4.837710 47 H 6.758763 7.900354 8.039839 7.068805 5.767765 48 H 7.786849 8.873843 8.856164 7.736162 6.465982 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176860 5.176476 5.772235 6.334908 6.329211 33 H 3.348084 4.237515 4.660454 4.382063 3.515019 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936623 4.874314 4.943879 4.031679 36 H 7.235661 8.262801 9.533168 9.935395 9.105483 37 H 8.309173 9.146056 10.504705 11.118268 10.447964 38 H 10.029776 10.650135 12.032711 12.826622 12.324501 39 H 8.139374 8.219588 9.518629 10.628946 10.574049 40 H 5.883876 6.142831 7.490351 8.483783 8.304248 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359493 3.616198 4.721995 5.487685 5.324562 47 H 3.997926 4.616562 5.528323 5.915561 5.449097 48 H 2.664476 3.042596 3.799999 4.217548 3.951588 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331271 5.207683 0.000000 35 H 2.797023 7.017847 4.409608 3.507373 0.000000 36 H 7.756318 9.310250 8.046168 5.279219 5.197183 37 H 9.072813 9.301060 9.026043 5.700285 6.817842 38 H 10.971831 10.242388 10.818250 7.063364 8.931848 39 H 9.411418 8.364347 9.786981 4.994617 8.045882 40 H 7.099471 7.196900 7.761738 2.742052 5.591240 41 H 3.357700 5.078571 4.931270 3.150425 4.414840 42 H 3.376613 7.024970 5.155093 6.903202 5.941829 43 H 2.128704 7.013677 3.759008 6.533451 4.522014 44 H 2.962227 5.150013 2.559368 3.528066 2.456504 45 H 4.131972 4.665053 3.718578 2.379850 3.252112 46 H 4.351669 7.432439 6.365636 2.576275 3.053654 47 H 4.501212 8.585663 6.689819 3.866922 2.513064 48 H 3.200024 7.616004 5.753002 3.671859 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279506 0.000000 38 H 4.693506 2.452776 0.000000 39 H 6.293848 4.941992 4.287730 0.000000 40 H 4.756003 4.283205 4.941578 2.469166 0.000000 41 H 8.187346 8.843028 10.147145 7.398618 5.472414 42 H 10.990454 12.196684 13.897836 11.612091 9.505267 43 H 9.597233 11.068567 13.046707 11.520589 9.212988 44 H 5.528214 6.684770 8.665917 8.017294 5.815055 45 H 4.820967 5.454387 7.177259 6.353805 4.313826 46 H 5.806233 6.818443 8.372648 6.278693 3.955034 47 H 5.431157 6.955552 8.830843 7.476201 5.102119 48 H 6.719090 8.079691 9.865100 7.988490 5.618456 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474888 7.182285 6.118871 1.768567 0.000000 46 H 3.380592 6.440129 6.187564 4.648968 4.321500 47 H 4.729879 6.819844 6.074912 4.773849 4.900834 48 H 3.322967 5.107486 4.707073 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392853 0.0703507 0.0656581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246891509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848620747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000038 0.000006 -0.000011 Rot= 1.000000 -0.000000 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2720. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2720. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2191 1115. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000359 0.000001267 -0.000000259 2 9 0.000001254 0.000001539 0.000000540 3 9 0.000000557 0.000000435 0.000000212 4 8 0.000000031 -0.000000191 0.000000126 5 7 0.000001162 -0.000000280 0.000000668 6 7 0.000001029 -0.000000760 0.000000758 7 7 0.000002239 -0.000000524 0.000001198 8 7 -0.000000853 0.000000167 -0.000000395 9 7 -0.000002424 -0.000003006 -0.000001053 10 6 0.000001786 -0.000001002 0.000000880 11 6 0.000001675 -0.000000324 0.000001124 12 6 0.000000883 0.000000172 0.000000375 13 6 0.000000106 0.000000575 0.000000085 14 6 0.000000098 0.000001009 -0.000000116 15 6 -0.000000602 0.000001241 -0.000000358 16 6 -0.000000064 0.000000516 -0.000000007 17 6 -0.000000664 0.000000446 -0.000000363 18 6 -0.000000538 0.000000060 -0.000000605 19 6 -0.000001908 -0.000002665 -0.000000761 20 6 -0.000001100 -0.000000689 -0.000000562 21 6 -0.000001168 -0.000000920 -0.000000562 22 6 -0.000001561 -0.000001507 -0.000000776 23 6 -0.000001712 -0.000001932 -0.000000708 24 6 -0.000001737 -0.000001615 -0.000000741 25 6 -0.000001351 -0.000001087 -0.000000653 26 6 0.000000662 0.000000657 0.000000222 27 6 0.000000432 0.000000382 0.000000299 28 6 0.000000613 0.000000786 0.000000333 29 6 0.000001255 0.000001229 0.000000419 30 6 0.000001291 0.000001515 0.000000660 31 6 0.000001033 0.000001298 0.000000446 32 1 0.000001767 -0.000001564 0.000001060 33 1 0.000002042 0.000000571 0.000000996 34 1 -0.000000249 -0.000000312 -0.000000194 35 1 0.000000206 0.000001444 -0.000000007 36 1 -0.000000789 0.000000514 -0.000000385 37 1 -0.000001065 -0.000000592 -0.000000481 38 1 -0.000001594 -0.000001694 -0.000000679 39 1 -0.000001793 -0.000002014 -0.000000788 40 1 -0.000001259 -0.000000897 -0.000000562 41 1 0.000000097 0.000000058 0.000000057 42 1 0.000001338 0.000001464 0.000000585 43 1 0.000001628 0.000001976 0.000000709 44 1 0.000001052 0.000000655 0.000000496 45 1 0.000000648 -0.000000148 0.000000271 46 1 -0.000000881 0.000000779 -0.000000548 47 1 -0.000000842 0.000001566 -0.000000596 48 1 -0.000000371 0.000001403 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000064 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= -6.23D-11 DEPred=-9.06D-12 R= 6.88D+00 Trust test= 6.88D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00144 0.00172 0.00267 0.00359 0.00685 Eigenvalues --- 0.00861 0.01133 0.01369 0.01694 0.01749 Eigenvalues --- 0.01836 0.01874 0.01949 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02235 Eigenvalues --- 0.02246 0.02256 0.02266 0.02277 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02418 Eigenvalues --- 0.02510 0.02611 0.02755 0.03748 0.04603 Eigenvalues --- 0.04922 0.05010 0.05376 0.05493 0.05599 Eigenvalues --- 0.05703 0.05982 0.06476 0.06745 0.07244 Eigenvalues --- 0.07601 0.08190 0.08319 0.09540 0.12784 Eigenvalues --- 0.15237 0.15592 0.15803 0.15920 0.15995 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16026 0.16059 0.16259 0.16722 0.17191 Eigenvalues --- 0.19106 0.19549 0.20843 0.22046 0.22292 Eigenvalues --- 0.22777 0.23004 0.23109 0.23770 0.24220 Eigenvalues --- 0.24373 0.24611 0.24892 0.24992 0.25005 Eigenvalues --- 0.25606 0.25744 0.25947 0.26066 0.27835 Eigenvalues --- 0.29612 0.29812 0.30663 0.31235 0.32191 Eigenvalues --- 0.33615 0.34674 0.34702 0.34998 0.35041 Eigenvalues --- 0.35128 0.35216 0.35421 0.35852 0.35952 Eigenvalues --- 0.35994 0.36006 0.36022 0.36041 0.36191 Eigenvalues --- 0.36474 0.36500 0.36602 0.37158 0.38640 Eigenvalues --- 0.39220 0.40759 0.41688 0.42608 0.42918 Eigenvalues --- 0.43548 0.44301 0.46125 0.46503 0.47142 Eigenvalues --- 0.47274 0.47615 0.48026 0.48305 0.48489 Eigenvalues --- 0.48846 0.50322 0.51325 0.52674 0.52942 Eigenvalues --- 0.53166 0.53756 0.54968 0.56219 0.61435 Eigenvalues --- 0.64528 0.69333 1.29045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.47589106D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31003 0.68997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.02486 D79 -0.00807 -0.00000 0.00000 0.00000 0.00000 -0.00807 D80 3.11661 0.00000 0.00000 -0.00000 0.00000 3.11661 D81 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13666 D82 -0.00230 0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D83 0.00505 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D84 3.13941 0.00000 -0.00000 0.00000 -0.00000 3.13941 D85 0.00540 0.00000 -0.00000 0.00000 -0.00000 0.00540 D86 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13856 D87 -3.11946 0.00000 -0.00000 0.00000 -0.00000 -3.11947 D88 0.01369 -0.00000 -0.00000 0.00000 -0.00000 0.01369 D89 3.13958 -0.00000 -0.00000 -0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00637 D92 -3.13284 -0.00000 -0.00000 0.00000 -0.00000 -3.13284 D93 3.14064 -0.00000 -0.00000 0.00000 -0.00000 3.14064 D94 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D95 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00334 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.382619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900784 8.090869 6.694017 2 9 0 -1.723583 11.016829 3.033691 3 9 0 2.311110 9.211246 -0.086296 4 8 0 1.182476 8.320966 4.470139 5 7 0 1.081509 11.278836 4.989417 6 7 0 2.355130 11.067829 5.378264 7 7 0 2.183423 13.004726 4.225266 8 7 0 -0.474352 7.323280 6.509521 9 7 0 3.564406 4.010976 12.041769 10 6 0 2.971815 12.129556 4.897534 11 6 0 1.001197 12.430696 4.301013 12 6 0 0.044763 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252285 8.309436 4.388231 15 6 0 -1.246107 7.079318 3.480130 16 6 0 -1.420539 7.885668 5.816482 17 6 0 -2.169493 7.369031 8.064582 18 6 0 -0.874050 7.026982 7.792590 19 6 0 2.813709 4.524037 11.323200 20 6 0 0.071484 6.388576 8.713486 21 6 0 -0.191020 6.312033 10.084742 22 6 0 0.701860 5.700248 10.942727 23 6 0 1.886964 5.155102 10.439297 24 6 0 2.162944 5.231799 9.071936 25 6 0 1.260638 5.843254 8.221560 26 6 0 0.183189 9.635531 2.803988 27 6 0 1.216706 9.193205 1.985008 28 6 0 1.305881 9.653698 0.684420 29 6 0 0.399088 10.549146 0.148835 30 6 0 -0.633365 11.001691 0.958251 31 6 0 -0.719158 10.539112 2.255736 32 1 0 4.028170 12.281093 5.043864 33 1 0 0.073611 12.798904 3.895175 34 1 0 1.028598 7.882526 5.322471 35 1 0 -2.084129 8.959706 4.117368 36 1 0 -2.727598 7.220900 8.972593 37 1 0 -1.093579 6.747581 10.489841 38 1 0 0.493960 5.647177 12.001442 39 1 0 3.079398 4.810807 8.684723 40 1 0 1.467087 5.897991 7.163125 41 1 0 1.944576 8.498223 2.371696 42 1 0 0.505981 10.884642 -0.871749 43 1 0 -1.366778 11.708182 0.598859 44 1 0 -0.910072 10.827563 5.197698 45 1 0 0.190118 9.913126 6.237514 46 1 0 -0.387990 6.452605 3.714433 47 1 0 -2.155282 6.497303 3.620375 48 1 0 -1.183231 7.378013 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831670 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655276 4.216188 4.777815 0.000000 5 N 5.378424 3.429585 5.616912 3.004803 0.000000 6 N 6.182081 4.704840 5.771503 3.121709 1.348271 7 N 7.489318 4.542717 5.744245 4.795776 2.185598 8 N 2.551627 5.223436 7.404595 2.810612 4.514183 9 N 9.329666 12.577372 13.255321 9.032120 10.426996 10 C 7.350222 5.172894 5.813056 4.229628 2.074951 11 C 6.307616 3.321077 5.597250 4.117202 1.344296 12 C 3.965812 2.911061 5.887553 2.415682 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790719 2.436166 3.824311 15 C 3.753700 3.991401 5.469763 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296262 17 C 1.712975 6.230179 9.481897 5.006186 5.942409 18 C 2.538970 6.267991 8.774571 4.116112 5.455296 19 C 8.173558 11.465572 12.345005 8.002627 9.420437 20 C 3.976233 7.543412 9.508920 4.793165 6.229244 21 C 4.690852 8.614011 10.868123 6.119319 7.228471 22 C 6.061819 9.833701 11.685724 6.999539 8.167415 23 C 6.750435 10.111325 11.288060 6.793367 8.237115 24 C 6.282525 9.221283 9.986549 5.628570 7.375846 25 C 4.970171 7.911096 9.025926 4.496479 6.326482 26 C 5.198961 2.365698 3.614112 2.345787 2.878112 27 C 6.351664 3.615334 2.342722 2.633980 3.659864 28 C 7.500248 4.068766 1.341734 4.015355 4.606996 29 C 7.731215 3.612043 2.345440 4.924648 4.942608 30 C 6.820050 2.344409 3.600930 4.776706 4.389522 31 C 5.518308 1.357313 4.053500 3.666055 3.355980 32 H 8.263859 6.222686 6.220192 4.910167 3.112923 33 H 6.232666 2.673547 5.807736 4.648881 2.126930 34 H 4.167084 4.757822 5.715338 0.970761 3.413011 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119529 10.555261 6.063903 6.844110 37 H 4.413467 8.614961 11.380519 6.625163 7.451036 38 H 6.757564 10.685093 12.732558 8.021454 9.012729 39 H 7.105230 9.670445 9.843014 5.803641 7.712474 40 H 4.909896 7.309933 8.015245 3.633729 5.816113 41 H 6.505836 4.498556 2.585435 2.239571 3.915246 42 H 8.755114 4.498987 2.583733 5.963711 5.902532 43 H 7.251833 2.556107 4.497887 5.740971 5.045340 44 H 3.700189 2.319601 6.396020 3.345315 2.052662 45 H 3.617000 3.891644 6.706848 2.577473 2.053652 46 H 4.227998 4.804099 5.416713 2.555040 5.203606 47 H 3.541540 4.577846 6.407305 3.897240 5.934151 48 H 4.647034 3.727069 4.682899 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675360 0.000000 9 N 9.780790 11.995516 7.608462 0.000000 10 C 1.318584 1.356256 6.129834 10.830633 0.000000 11 C 2.202501 1.316399 5.756775 11.720966 2.080831 12 C 2.435732 3.585620 3.288221 9.919199 3.463119 13 C 3.210727 4.413598 2.959810 9.975293 4.228168 14 C 4.647832 5.820343 2.465270 10.012688 5.718018 15 C 5.699126 6.886753 3.135655 10.288704 6.730884 16 C 4.957202 6.459510 1.300712 8.866630 6.176392 17 C 6.431922 8.090073 2.300828 7.744169 7.689333 18 C 5.708329 7.603116 1.376160 6.844831 7.014862 19 C 8.852897 11.077004 6.466731 1.158931 9.957816 20 C 6.183377 8.269090 2.455416 5.378751 7.478787 21 C 7.159010 9.206714 3.726271 4.819549 8.411553 22 C 7.906167 10.033679 4.865288 3.500815 9.112247 23 C 7.797024 10.015921 5.071483 2.586650 8.973909 24 C 6.909370 9.160187 4.230318 3.503487 8.103021 25 C 6.048010 8.252792 2.851621 4.822716 7.314018 26 C 3.660014 4.168026 4.416995 11.331587 4.287136 27 C 4.040347 4.525593 5.179529 11.554464 4.492813 28 C 5.013268 4.953489 6.521648 12.881407 5.162900 29 C 5.607321 5.082421 7.185224 13.935882 5.627322 30 C 5.335915 4.756031 6.661276 13.759933 5.457779 31 C 4.413724 4.287572 5.338182 12.519262 4.809562 32 H 2.093536 2.144024 6.855710 10.843458 1.077154 33 H 3.225135 2.145373 6.092416 12.481199 3.138843 34 H 3.450936 5.364179 1.995170 8.158934 4.689768 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317937 8.950301 3.339809 7.701479 8.554784 37 H 7.529035 9.441161 4.069130 5.620882 8.761677 38 H 8.758648 10.837746 5.823070 3.479428 9.931088 39 H 7.113900 9.371758 4.865508 3.484928 8.241266 40 H 5.540901 7.723331 2.495563 5.635667 6.799229 41 H 3.976289 4.878661 4.934906 10.782836 4.541107 42 H 6.520396 5.769586 8.253939 14.945240 6.396465 43 H 6.091417 5.237918 7.413482 14.645947 6.122055 44 H 3.279005 3.905812 3.767059 10.645569 4.105402 45 H 2.599794 4.192899 2.687529 8.939272 3.800783 46 H 5.620795 7.057153 2.928831 9.535592 6.701924 47 H 6.657605 7.844540 3.443099 10.479339 7.722728 48 H 5.898801 6.796932 4.135805 11.232164 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896583 2.549150 1.529011 0.000000 16 C 5.368308 2.891597 2.505335 1.499263 2.477734 17 C 7.059616 4.642806 4.775269 3.903996 4.685485 18 C 6.701328 4.261533 4.243356 3.657515 4.328796 19 C 10.729006 8.843309 8.894513 8.885682 9.193765 20 C 7.539330 5.241585 5.256564 4.914255 5.440697 21 C 8.503584 6.289226 6.503693 6.129122 6.732223 22 C 9.460492 7.365727 7.566219 7.320380 7.834971 23 C 9.560198 7.552864 7.595953 7.511332 7.870752 24 C 8.714096 6.707629 6.562493 6.562981 6.804649 25 C 7.670228 5.508716 5.308933 5.204925 5.503888 26 C 3.274625 2.526941 1.516902 2.515738 3.005708 27 C 3.986436 3.631131 2.524537 3.557027 3.573424 28 C 4.569934 4.767812 3.792909 4.697816 4.577780 29 C 4.598189 5.104470 4.333103 5.071076 5.083690 30 C 3.985964 4.385459 3.832047 4.404096 4.703226 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681031 4.707061 5.884520 34 H 4.661543 2.620552 1.920117 2.501496 3.035399 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929032 5.585186 5.825817 4.937392 5.690520 37 H 8.659531 6.449411 6.798012 6.300335 7.019214 38 H 10.274728 8.229328 8.528004 8.252150 8.814285 39 H 9.033192 7.165631 6.900402 7.033046 7.137502 40 H 7.147376 5.020312 4.586460 4.572755 4.724554 41 H 4.480689 3.884815 2.719074 3.784438 3.663656 42 H 5.421530 6.151422 5.412401 6.114783 6.040625 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206706 46 H 6.165346 4.168771 2.766972 2.156114 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717082 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712333 3.018716 2.496325 3.709327 1.398252 22 C 5.963139 4.394682 3.763918 2.447067 2.416751 23 C 6.306027 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934828 3.752697 2.447982 2.416780 25 C 4.140599 3.757451 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727865 10.277353 6.743691 27 C 4.831656 7.194107 6.541544 10.561883 7.379017 28 C 6.074319 8.471406 7.885292 11.906747 8.755037 29 C 6.521302 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909768 12.699389 9.051039 31 C 4.495732 6.774627 6.558643 11.440331 7.717162 32 H 7.043090 8.465465 7.693694 10.053700 7.990196 33 H 5.483045 7.204095 7.028726 11.452384 8.019253 34 H 2.498465 4.243894 3.233190 7.104564 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821040 2.725009 2.720555 4.572257 2.154459 38 H 6.850538 5.055455 4.635703 2.665087 3.396883 39 H 6.158816 5.871963 4.619208 2.667281 3.396724 40 H 3.755355 4.025084 2.674279 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832546 6.940993 42 H 7.578770 9.968735 9.584195 13.946314 10.596232 43 H 6.468237 8.672347 8.596871 13.568342 9.808872 44 H 3.049298 4.665470 4.602085 9.545825 5.747071 45 H 2.623369 3.921525 3.446816 7.860643 4.308940 46 H 2.745621 4.789299 4.146990 8.477239 5.020533 47 H 2.700054 4.528917 4.396532 9.376469 5.559685 48 H 3.427317 5.715046 5.377686 10.154590 6.478354 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012181 9.055084 9.015267 7.911981 6.700175 27 C 8.711402 9.628424 9.393110 8.173900 7.079455 28 C 10.088285 11.010335 10.757911 9.520408 8.445710 29 C 10.817745 11.836874 11.713372 10.535990 9.383847 30 C 10.270413 11.383228 11.420371 10.341318 9.107819 31 C 8.912937 10.044785 10.136572 9.106846 7.846128 32 H 8.879284 9.442904 9.191039 8.330484 7.694332 33 H 8.969964 10.022654 10.224552 9.403469 8.276938 34 H 5.160731 6.037912 5.861531 4.729860 3.552068 35 H 6.797322 8.060480 8.379223 7.515494 6.143625 36 H 2.914986 4.237334 5.264306 5.280511 4.285789 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296461 9.101405 8.733038 7.457239 6.460459 42 H 11.892823 12.903416 12.754391 11.557552 10.424652 43 H 10.976466 12.139611 12.262296 11.233677 9.970269 44 H 6.692552 7.867214 8.214292 7.467645 6.220857 45 H 5.283398 6.336343 6.570620 5.817285 4.652559 46 H 6.374903 7.348609 7.216836 6.058091 4.837714 47 H 6.758749 7.900342 8.039836 7.068811 5.767773 48 H 7.786844 8.873838 8.856162 7.736163 6.465983 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176864 5.176483 5.772245 6.334917 6.329219 33 H 3.348078 4.237507 4.660446 4.382055 3.515013 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235663 8.262800 9.533168 9.935396 9.105486 37 H 8.309195 9.146074 10.504723 11.118289 10.447988 38 H 10.029791 10.650147 12.032723 12.826636 12.324518 39 H 8.139352 8.219563 9.518604 10.628923 10.574026 40 H 5.883849 6.142803 7.490324 8.483757 8.304223 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359490 3.616193 4.721989 5.487680 5.324559 47 H 3.997925 4.616559 5.528319 5.915558 5.449096 48 H 2.664475 3.042593 3.799995 4.217545 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774537 0.000000 33 H 2.902224 4.150439 0.000000 34 H 4.417800 5.331270 5.207681 0.000000 35 H 2.797023 7.017848 4.409609 3.507372 0.000000 36 H 7.756322 9.310256 8.046184 5.279219 5.197183 37 H 9.072837 9.301114 9.026099 5.700303 6.817851 38 H 10.971848 10.242430 10.818292 7.063376 8.931854 39 H 9.411396 8.364281 9.786941 4.994595 8.045875 40 H 7.099446 7.196833 7.761693 2.742018 5.591232 41 H 3.357700 5.078577 4.931262 3.150423 4.414838 42 H 3.376614 7.024981 5.155085 6.903201 5.941829 43 H 2.128704 7.013684 3.759002 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528067 2.456504 45 H 4.131972 4.665052 3.718580 2.379851 3.252111 46 H 4.351667 7.432437 6.365631 2.576273 3.053653 47 H 4.501212 8.585664 6.689817 3.866919 2.513064 48 H 3.200023 7.616007 5.752997 3.671859 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279493 0.000000 38 H 4.693502 2.452775 0.000000 39 H 6.293856 4.941992 4.287730 0.000000 40 H 4.756012 4.283206 4.941578 2.469165 0.000000 41 H 8.187344 8.843043 10.147155 7.398592 5.472385 42 H 10.990456 12.196704 13.897850 11.612067 9.505242 43 H 9.597237 11.068592 13.046725 11.520568 9.212964 44 H 5.528224 6.684812 8.665947 8.017268 5.815022 45 H 4.820976 5.454433 7.177291 6.353773 4.313782 46 H 5.806229 6.818432 8.372638 6.278700 3.955046 47 H 5.431149 6.955531 8.830826 7.476214 5.102139 48 H 6.719086 8.079685 9.865094 7.988492 5.618461 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380586 6.440124 6.187562 4.648968 4.321499 47 H 4.729875 6.819841 6.074912 4.773851 4.900833 48 H 3.322964 5.107482 4.707071 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246737000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848466221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 496. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 0.000001153 -0.000000215 2 9 0.000001224 0.000001530 0.000000529 3 9 0.000000538 0.000000453 0.000000253 4 8 -0.000000027 -0.000000155 -0.000000026 5 7 0.000001241 -0.000000208 0.000000687 6 7 0.000001225 -0.000000949 0.000000719 7 7 0.000002081 -0.000000592 0.000001218 8 7 -0.000000515 0.000000090 -0.000000307 9 7 -0.000002344 -0.000003063 -0.000000983 10 6 0.000001645 -0.000000994 0.000000942 11 6 0.000001842 0.000000038 0.000000954 12 6 0.000000804 0.000000169 0.000000417 13 6 0.000000319 0.000000419 0.000000155 14 6 -0.000000035 0.000000975 -0.000000130 15 6 -0.000000585 0.000001205 -0.000000418 16 6 -0.000000401 0.000000768 -0.000000284 17 6 -0.000000609 0.000000511 -0.000000418 18 6 -0.000000863 -0.000000033 -0.000000294 19 6 -0.000001881 -0.000002684 -0.000000707 20 6 -0.000001124 -0.000000663 -0.000000530 21 6 -0.000001228 -0.000000858 -0.000000589 22 6 -0.000001638 -0.000001428 -0.000000645 23 6 -0.000001771 -0.000001900 -0.000000784 24 6 -0.000001630 -0.000001711 -0.000000864 25 6 -0.000001360 -0.000001087 -0.000000639 26 6 0.000000611 0.000000713 0.000000270 27 6 0.000000470 0.000000435 0.000000182 28 6 0.000000701 0.000000737 0.000000304 29 6 0.000001140 0.000001263 0.000000506 30 6 0.000001324 0.000001537 0.000000556 31 6 0.000001035 0.000001289 0.000000424 32 1 0.000001723 -0.000001593 0.000001071 33 1 0.000002019 0.000000497 0.000001042 34 1 -0.000000294 -0.000000282 -0.000000119 35 1 0.000000249 0.000001435 0.000000009 36 1 -0.000000710 0.000000538 -0.000000478 37 1 -0.000000995 -0.000000575 -0.000000496 38 1 -0.000001571 -0.000001663 -0.000000658 39 1 -0.000001793 -0.000002067 -0.000000802 40 1 -0.000001265 -0.000000945 -0.000000610 41 1 0.000000120 0.000000015 0.000000066 42 1 0.000001336 0.000001466 0.000000591 43 1 0.000001652 0.000001959 0.000000711 44 1 0.000001055 0.000000635 0.000000510 45 1 0.000000601 -0.000000141 0.000000361 46 1 -0.000000861 0.000000747 -0.000000533 47 1 -0.000000849 0.000001581 -0.000000595 48 1 -0.000000396 0.000001429 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000031 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 4.91D-11 DEPred=-2.38D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00123 0.00235 0.00278 0.00368 0.00683 Eigenvalues --- 0.00856 0.01128 0.01362 0.01697 0.01746 Eigenvalues --- 0.01836 0.01874 0.01948 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02238 Eigenvalues --- 0.02242 0.02256 0.02266 0.02278 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02420 Eigenvalues --- 0.02511 0.02611 0.02753 0.03744 0.04607 Eigenvalues --- 0.04827 0.05015 0.05369 0.05473 0.05602 Eigenvalues --- 0.05703 0.05979 0.06463 0.06743 0.07228 Eigenvalues --- 0.07617 0.08182 0.08310 0.09540 0.12789 Eigenvalues --- 0.15185 0.15586 0.15826 0.15919 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16027 0.16062 0.16252 0.16694 0.17213 Eigenvalues --- 0.19107 0.19536 0.20780 0.22047 0.22277 Eigenvalues --- 0.22832 0.22977 0.23110 0.23762 0.24236 Eigenvalues --- 0.24395 0.24613 0.24893 0.24994 0.25004 Eigenvalues --- 0.25612 0.25726 0.25950 0.26123 0.27813 Eigenvalues --- 0.29601 0.29801 0.30642 0.31251 0.32187 Eigenvalues --- 0.33604 0.34672 0.34681 0.34999 0.35041 Eigenvalues --- 0.35128 0.35218 0.35420 0.35850 0.35951 Eigenvalues --- 0.35992 0.36013 0.36021 0.36042 0.36189 Eigenvalues --- 0.36474 0.36499 0.36586 0.37158 0.38568 Eigenvalues --- 0.39213 0.40732 0.41738 0.42650 0.42919 Eigenvalues --- 0.43520 0.44302 0.46125 0.46402 0.47162 Eigenvalues --- 0.47275 0.47616 0.48020 0.48305 0.48515 Eigenvalues --- 0.48838 0.50243 0.51230 0.52709 0.52927 Eigenvalues --- 0.53163 0.53747 0.54964 0.56208 0.61417 Eigenvalues --- 0.64397 0.69318 1.29038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.25393740D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71325 0.28675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 0.00000 -0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13789 -0.00000 -0.00000 0.00000 0.00000 2.13789 A14 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 -0.00000 0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94020 0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.877080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900784 8.090867 6.694015 2 9 0 -1.723582 11.016829 3.033693 3 9 0 2.311111 9.211250 -0.086296 4 8 0 1.182477 8.320963 4.470138 5 7 0 1.081508 11.278834 4.989417 6 7 0 2.355131 11.067828 5.378257 7 7 0 2.183417 13.004729 4.225268 8 7 0 -0.474352 7.323277 6.509520 9 7 0 3.564405 4.010979 12.041772 10 6 0 2.971813 12.129557 4.897529 11 6 0 1.001192 12.430698 4.301018 12 6 0 0.044764 10.309820 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252284 8.309434 4.388229 15 6 0 -1.246106 7.079317 3.480128 16 6 0 -1.420538 7.885665 5.816480 17 6 0 -2.169493 7.369029 8.064580 18 6 0 -0.874050 7.026980 7.792589 19 6 0 2.813708 4.524039 11.323202 20 6 0 0.071484 6.388576 8.713486 21 6 0 -0.191017 6.312041 10.084742 22 6 0 0.701864 5.700258 10.942729 23 6 0 1.886963 5.155104 10.439298 24 6 0 2.162940 5.231792 9.071935 25 6 0 1.260634 5.843246 8.221559 26 6 0 0.183190 9.635531 2.803988 27 6 0 1.216707 9.193206 1.985008 28 6 0 1.305882 9.653701 0.684420 29 6 0 0.399090 10.549151 0.148837 30 6 0 -0.633363 11.001694 0.958253 31 6 0 -0.719156 10.539113 2.255738 32 1 0 4.028168 12.281094 5.043855 33 1 0 0.073605 12.798906 3.895186 34 1 0 1.028599 7.882523 5.322469 35 1 0 -2.084128 8.959704 4.117366 36 1 0 -2.727599 7.220897 8.972591 37 1 0 -1.093573 6.747596 10.489841 38 1 0 0.493966 5.647194 12.001444 39 1 0 3.079391 4.810793 8.684723 40 1 0 1.467080 5.897975 7.163124 41 1 0 1.944577 8.498223 2.371695 42 1 0 0.505983 10.884648 -0.871746 43 1 0 -1.366777 11.708186 0.598862 44 1 0 -0.910071 10.827559 5.197701 45 1 0 0.190121 9.913122 6.237514 46 1 0 -0.387989 6.452603 3.714431 47 1 0 -2.155282 6.497302 3.620372 48 1 0 -1.183229 7.378012 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831668 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655276 4.216188 4.777815 0.000000 5 N 5.378424 3.429582 5.616911 3.004804 0.000000 6 N 6.182084 4.704836 5.771496 3.121709 1.348271 7 N 7.489316 4.542713 5.744247 4.795780 2.185598 8 N 2.551627 5.223435 7.404596 2.810612 4.514183 9 N 9.329666 12.577370 13.255324 9.032120 10.426995 10 C 7.350223 5.172889 5.813050 4.229630 2.074951 11 C 6.307613 3.321074 5.597255 4.117206 1.344297 12 C 3.965812 2.911061 5.887553 2.415682 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790720 2.436166 3.824311 15 C 3.753700 3.991402 5.469764 2.901693 5.033060 16 C 1.733004 4.199991 7.108104 2.962737 4.296262 17 C 1.712975 6.230177 9.481897 5.006186 5.942408 18 C 2.538970 6.267989 8.774572 4.116112 5.455295 19 C 8.173558 11.465570 12.345008 8.002627 9.420436 20 C 3.976233 7.543410 9.508921 4.793165 6.229243 21 C 4.690852 8.614005 10.868122 6.119317 7.228464 22 C 6.061819 9.833695 11.685724 6.999537 8.167409 23 C 6.750435 10.111323 11.288063 6.793368 8.237113 24 C 6.282524 9.221284 9.986553 5.628573 7.375851 25 C 4.970170 7.911097 9.025930 4.496482 6.326488 26 C 5.198960 2.365698 3.614112 2.345787 2.878111 27 C 6.351664 3.615334 2.342722 2.633980 3.659863 28 C 7.500248 4.068766 1.341734 4.015355 4.606995 29 C 7.731215 3.612043 2.345440 4.924648 4.942606 30 C 6.820049 2.344409 3.600930 4.776706 4.389518 31 C 5.518307 1.357313 4.053500 3.666056 3.355977 32 H 8.263862 6.222680 6.220183 4.910168 3.112923 33 H 6.232661 2.673546 5.807745 4.648886 2.126930 34 H 4.167085 4.757822 5.715339 0.970761 3.413013 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119527 10.555261 6.063904 6.844109 37 H 4.413467 8.614953 11.380516 6.625158 7.451024 38 H 6.757564 10.685086 12.732556 8.021451 9.012719 39 H 7.105230 9.670448 9.843021 5.803646 7.712482 40 H 4.909895 7.309937 8.015252 3.633737 5.816125 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755114 4.498988 2.583733 5.963711 5.902529 43 H 7.251832 2.556107 4.497887 5.740971 5.045336 44 H 3.700186 2.319602 6.396021 3.345315 2.052662 45 H 3.617002 3.891645 6.706847 2.577472 2.053653 46 H 4.227998 4.804100 5.416716 2.555039 5.203607 47 H 3.541540 4.577847 6.407306 3.897239 5.934151 48 H 4.647035 3.727071 4.682900 3.259807 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827772 6.675360 0.000000 9 N 9.780792 11.995516 7.608463 0.000000 10 C 1.318584 1.356256 6.129836 10.830636 0.000000 11 C 2.202501 1.316399 5.756774 11.720964 2.080831 12 C 2.435732 3.585620 3.288219 9.919195 3.463119 13 C 3.210725 4.413599 2.959809 9.975293 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699125 6.886754 3.135656 10.288706 6.730883 16 C 4.957204 6.459509 1.300712 8.866630 6.176393 17 C 6.431925 8.090072 2.300828 7.744169 7.689335 18 C 5.708332 7.603116 1.376160 6.844831 7.014864 19 C 8.852900 11.077005 6.466732 1.158931 9.957820 20 C 6.183380 8.269090 2.455416 5.378751 7.478790 21 C 7.159007 9.206707 3.726271 4.819549 8.411549 22 C 7.906165 10.033672 4.865287 3.500815 9.112244 23 C 7.797026 10.015921 5.071484 2.586650 8.973912 24 C 6.909378 9.160194 4.230318 3.503487 8.103031 25 C 6.048020 8.252800 2.851622 4.822716 7.314028 26 C 3.660009 4.168026 4.416995 11.331587 4.287132 27 C 4.040342 4.525594 5.179529 11.554466 4.492809 28 C 5.013261 4.953490 6.521649 12.881409 5.162894 29 C 5.607313 5.082419 7.185224 13.935883 5.627314 30 C 5.335907 4.756026 6.661276 13.759933 5.457771 31 C 4.413718 4.287569 5.338182 12.519261 4.809556 32 H 2.093536 2.144024 6.855714 10.843464 1.077154 33 H 3.225135 2.145373 6.092414 12.481195 3.138843 34 H 3.450937 5.364183 1.995171 8.158934 4.689771 35 H 5.073564 5.880970 3.315368 10.917510 6.018235 36 H 7.317940 8.950300 3.339809 7.701478 8.554786 37 H 7.529027 9.441147 4.069128 5.620883 8.761667 38 H 8.758642 10.837735 5.823069 3.479429 9.931081 39 H 7.113913 9.371771 4.865509 3.484928 8.241281 40 H 5.540916 7.723347 2.495565 5.635667 6.799246 41 H 3.976285 4.878665 4.934907 10.782838 4.541105 42 H 6.520387 5.769583 8.253939 14.945241 6.396456 43 H 6.091410 5.237912 7.413482 14.645946 6.122046 44 H 3.279005 3.905812 3.767056 10.645564 4.105402 45 H 2.599795 4.192899 2.687528 8.939267 3.800784 46 H 5.620794 7.057156 2.928832 9.535595 6.701925 47 H 6.657604 7.844540 3.443100 10.479342 7.722728 48 H 5.898798 6.796932 4.135806 11.232165 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896583 2.549150 1.529011 0.000000 16 C 5.368307 2.891596 2.505334 1.499263 2.477734 17 C 7.059613 4.642805 4.775269 3.903996 4.685486 18 C 6.701325 4.261531 4.243355 3.657515 4.328797 19 C 10.729004 8.843306 8.894512 8.885683 9.193767 20 C 7.539328 5.241582 5.256564 4.914255 5.440698 21 C 8.503575 6.289219 6.503689 6.129121 6.732225 22 C 9.460483 7.365720 7.566216 7.320380 7.834973 23 C 9.560195 7.552860 7.595952 7.511332 7.870754 24 C 8.714101 6.707630 6.562494 6.562982 6.804649 25 C 7.670233 5.508718 5.308935 5.204926 5.503888 26 C 3.274628 2.526941 1.516902 2.515738 3.005708 27 C 3.986440 3.631131 2.524537 3.557027 3.573424 28 C 4.569938 4.767812 3.792909 4.697816 4.577781 29 C 4.598191 5.104470 4.333103 5.071076 5.083691 30 C 3.985963 4.385458 3.832047 4.404096 4.703227 31 C 3.274273 3.084532 2.547438 3.131008 3.707694 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827095 3.681034 4.707062 5.884523 34 H 4.661546 2.620552 1.920117 2.501496 3.035398 35 H 4.647658 2.757702 2.158325 1.090038 2.155043 36 H 7.929029 5.585184 5.825817 4.937392 5.690520 37 H 8.659516 6.449399 6.798006 6.300333 7.019216 38 H 10.274715 8.229318 8.527999 8.252149 8.814287 39 H 9.033202 7.165635 6.900405 7.033047 7.137502 40 H 7.147388 5.020319 4.586465 4.572757 4.724553 41 H 4.480694 3.884815 2.719074 3.784438 3.663656 42 H 5.421531 6.151421 5.412401 6.114783 6.040627 43 H 4.453679 5.044308 4.676125 5.091554 5.453685 44 H 2.650853 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165349 4.168770 2.766972 2.156115 1.088133 47 H 6.755131 4.688678 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712333 3.018716 2.496325 3.709327 1.398252 22 C 5.963139 4.394682 3.763918 2.447067 2.416751 23 C 6.306027 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934828 3.752697 2.447982 2.416780 25 C 4.140600 3.757450 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727864 10.277353 6.743690 27 C 4.831657 7.194107 6.541544 10.561885 7.379018 28 C 6.074320 8.471406 7.885292 11.906749 8.755037 29 C 6.521302 8.908972 8.511963 12.922801 9.527377 30 C 5.825088 8.127474 7.909768 12.699389 9.051038 31 C 4.495732 6.774626 6.558642 11.440330 7.717161 32 H 7.043092 8.465469 7.693698 10.053706 7.990201 33 H 5.483043 7.204089 7.028721 11.452380 8.019249 34 H 2.498466 4.243895 3.233190 7.104564 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205822 6.595794 2.931682 37 H 4.821039 2.725010 2.720555 4.572258 2.154459 38 H 6.850538 5.055456 4.635703 2.665088 3.396883 39 H 6.158817 5.871962 4.619208 2.667281 3.396724 40 H 3.755356 4.025082 2.674279 4.583379 2.142896 41 H 4.854459 7.114042 6.284529 9.832549 6.940994 42 H 7.578770 9.968735 9.584195 13.946316 10.596232 43 H 6.468237 8.672345 8.596870 13.568341 9.808871 44 H 3.049295 4.665466 4.602080 9.545819 5.747066 45 H 2.623370 3.921525 3.446814 7.860639 4.308936 46 H 2.745621 4.789299 4.146991 8.477242 5.020534 47 H 2.700054 4.528918 4.396534 9.376472 5.559687 48 H 3.427317 5.715046 5.377687 10.154592 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012178 9.055081 9.015267 7.911984 6.700178 27 C 8.711400 9.628422 9.393111 8.173904 7.079459 28 C 10.088283 11.010334 10.757913 9.520412 8.445714 29 C 10.817742 11.836872 11.713373 10.535993 9.383850 30 C 10.270410 11.383225 11.420371 10.341321 9.107822 31 C 8.912933 10.044781 10.136571 9.106848 7.846130 32 H 8.879282 9.442903 9.191044 8.330496 7.694344 33 H 8.969952 10.022643 10.224548 9.403471 8.276941 34 H 5.160729 6.037910 5.861531 4.729863 3.552072 35 H 6.797320 8.060478 8.379222 7.515495 6.143626 36 H 2.914987 4.237334 5.264306 5.280509 4.285788 37 H 1.080935 2.127350 3.379672 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296460 9.101405 8.733040 7.457243 6.460464 42 H 11.892821 12.903414 12.754392 11.557556 10.424655 43 H 10.976462 12.139607 12.262295 11.233679 9.970271 44 H 6.692542 7.867204 8.214286 7.467644 6.220857 45 H 5.283390 6.336335 6.570616 5.817285 4.652560 46 H 6.374906 7.348612 7.216838 6.058091 4.837714 47 H 6.758753 7.900346 8.039838 7.068812 5.767772 48 H 7.786846 8.873840 8.856163 7.736164 6.465983 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772236 6.334907 6.329209 33 H 3.348084 4.237515 4.660455 4.382062 3.515017 34 H 3.182845 3.590532 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943879 4.031679 36 H 7.235662 8.262801 9.533168 9.935396 9.105485 37 H 8.309190 9.146070 10.504719 11.118284 10.447981 38 H 10.029787 10.650144 12.032720 12.826632 12.324513 39 H 8.139356 8.219569 9.518610 10.628928 10.574031 40 H 5.883856 6.142810 7.490331 8.483764 8.304229 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359491 3.616194 4.721991 5.487683 5.324561 47 H 3.997926 4.616559 5.528320 5.915559 5.449097 48 H 2.664476 3.042593 3.799996 4.217547 3.951588 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331273 5.207684 0.000000 35 H 2.797023 7.017847 4.409608 3.507372 0.000000 36 H 7.756321 9.310260 8.046177 5.279220 5.197183 37 H 9.072830 9.301107 9.026081 5.700299 6.817849 38 H 10.971843 10.242425 10.818277 7.063373 8.931852 39 H 9.411401 8.364299 9.786949 4.994599 8.045877 40 H 7.099452 7.196851 7.761703 2.742025 5.591234 41 H 3.357700 5.078573 4.931271 3.150424 4.414838 42 H 3.376614 7.024969 5.155093 6.903201 5.941829 43 H 2.128704 7.013674 3.759005 6.533451 4.522014 44 H 2.962228 5.150014 2.559369 3.528066 2.456504 45 H 4.131972 4.665053 3.718579 2.379850 3.252113 46 H 4.351669 7.432437 6.365635 2.576272 3.053653 47 H 4.501213 8.585663 6.689818 3.866920 2.513064 48 H 3.200024 7.616004 5.753001 3.671858 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279496 0.000000 38 H 4.693503 2.452776 0.000000 39 H 6.293854 4.941992 4.287730 0.000000 40 H 4.756010 4.283206 4.941578 2.469165 0.000000 41 H 8.187345 8.843040 10.147153 7.398599 5.472392 42 H 10.990455 12.196698 13.897846 11.612073 9.505248 43 H 9.597236 11.068584 13.046719 11.520572 9.212970 44 H 5.528220 6.684798 8.665935 8.017269 5.815026 45 H 4.820976 5.454421 7.177280 6.353776 4.313789 46 H 5.806229 6.818435 8.372641 6.278699 3.955044 47 H 5.431150 6.955537 8.830831 7.476213 5.102136 48 H 6.719087 8.079686 9.865096 7.988493 5.618461 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232709 4.704615 0.000000 45 H 4.474887 7.182285 6.118871 1.768568 0.000000 46 H 3.380587 6.440127 6.187564 4.648968 4.321499 47 H 4.729875 6.819843 6.074913 4.773850 4.900834 48 H 3.322964 5.107484 4.707074 4.427745 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392852 0.0703508 0.0656581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247389835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7849119045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000008 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1368 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 1763. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 0.000001210 -0.000000279 2 9 0.000001242 0.000001522 0.000000524 3 9 0.000000544 0.000000448 0.000000243 4 8 -0.000000051 -0.000000160 0.000000010 5 7 0.000001312 -0.000000192 0.000000714 6 7 0.000001097 -0.000000882 0.000000685 7 7 0.000002108 -0.000000485 0.000001136 8 7 -0.000000700 0.000000160 -0.000000292 9 7 -0.000002320 -0.000003079 -0.000000967 10 6 0.000001687 -0.000001114 0.000001022 11 6 0.000001763 -0.000000117 0.000000992 12 6 0.000000849 0.000000217 0.000000449 13 6 0.000000307 0.000000456 0.000000126 14 6 -0.000000072 0.000000992 -0.000000116 15 6 -0.000000575 0.000001195 -0.000000421 16 6 -0.000000174 0.000000648 -0.000000169 17 6 -0.000000602 0.000000496 -0.000000350 18 6 -0.000000672 -0.000000035 -0.000000544 19 6 -0.000002119 -0.000002522 -0.000000924 20 6 -0.000001109 -0.000000672 -0.000000545 21 6 -0.000001179 -0.000000910 -0.000000555 22 6 -0.000001479 -0.000001536 -0.000000687 23 6 -0.000001729 -0.000001923 -0.000000769 24 6 -0.000001668 -0.000001691 -0.000000694 25 6 -0.000001317 -0.000001096 -0.000000597 26 6 0.000000644 0.000000703 0.000000246 27 6 0.000000417 0.000000452 0.000000233 28 6 0.000000722 0.000000710 0.000000319 29 6 0.000001136 0.000001268 0.000000486 30 6 0.000001292 0.000001548 0.000000586 31 6 0.000001070 0.000001243 0.000000461 32 1 0.000001743 -0.000001572 0.000001072 33 1 0.000002025 0.000000512 0.000001026 34 1 -0.000000283 -0.000000271 -0.000000154 35 1 0.000000258 0.000001424 0.000000008 36 1 -0.000000767 0.000000527 -0.000000407 37 1 -0.000001038 -0.000000592 -0.000000489 38 1 -0.000001591 -0.000001687 -0.000000705 39 1 -0.000001827 -0.000002011 -0.000000784 40 1 -0.000001261 -0.000000916 -0.000000565 41 1 0.000000111 0.000000028 0.000000055 42 1 0.000001337 0.000001468 0.000000573 43 1 0.000001649 0.000001964 0.000000703 44 1 0.000001077 0.000000626 0.000000514 45 1 0.000000589 -0.000000121 0.000000305 46 1 -0.000000882 0.000000760 -0.000000539 47 1 -0.000000844 0.000001584 -0.000000598 48 1 -0.000000398 0.000001423 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000032 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= -2.59D-11 DEPred=-2.88D-12 R= 9.01D+00 Trust test= 9.01D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00136 0.00183 0.00267 0.00357 0.00683 Eigenvalues --- 0.00860 0.01132 0.01366 0.01694 0.01752 Eigenvalues --- 0.01836 0.01873 0.01948 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02235 Eigenvalues --- 0.02246 0.02256 0.02266 0.02277 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02333 0.02419 Eigenvalues --- 0.02510 0.02611 0.02751 0.03747 0.04603 Eigenvalues --- 0.04911 0.05009 0.05378 0.05490 0.05599 Eigenvalues --- 0.05703 0.05982 0.06473 0.06744 0.07241 Eigenvalues --- 0.07595 0.08192 0.08315 0.09542 0.12788 Eigenvalues --- 0.15254 0.15589 0.15816 0.15920 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16027 0.16062 0.16255 0.16722 0.17201 Eigenvalues --- 0.19107 0.19551 0.20855 0.22046 0.22288 Eigenvalues --- 0.22780 0.23001 0.23104 0.23767 0.24203 Eigenvalues --- 0.24385 0.24613 0.24893 0.24992 0.25006 Eigenvalues --- 0.25610 0.25745 0.25946 0.26072 0.27830 Eigenvalues --- 0.29606 0.29801 0.30666 0.31221 0.32189 Eigenvalues --- 0.33628 0.34675 0.34681 0.34998 0.35041 Eigenvalues --- 0.35127 0.35212 0.35421 0.35853 0.35952 Eigenvalues --- 0.35994 0.36009 0.36022 0.36041 0.36192 Eigenvalues --- 0.36473 0.36498 0.36587 0.37163 0.38661 Eigenvalues --- 0.39217 0.40734 0.41709 0.42605 0.42918 Eigenvalues --- 0.43549 0.44298 0.46127 0.46554 0.47171 Eigenvalues --- 0.47271 0.47618 0.48036 0.48304 0.48489 Eigenvalues --- 0.48850 0.50304 0.51287 0.52660 0.52914 Eigenvalues --- 0.53169 0.53739 0.54952 0.56210 0.61419 Eigenvalues --- 0.64469 0.69362 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.42339002D-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= 1.36174435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 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0.00000 2.09669 A59 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 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-3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.307814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090854 6.694017 2 9 0 -1.723570 11.016848 3.033700 3 9 0 2.311084 9.211216 -0.086308 4 8 0 1.182468 8.320954 4.470134 5 7 0 1.081532 11.278825 4.989410 6 7 0 2.355153 11.067806 5.378251 7 7 0 2.183460 13.004704 4.225254 8 7 0 -0.474356 7.323294 6.509529 9 7 0 3.564424 4.011012 12.041776 10 6 0 2.971847 12.129526 4.897518 11 6 0 1.001228 12.430687 4.301007 12 6 0 0.044777 10.309824 5.235366 13 6 0 0.064243 9.133174 4.230341 14 6 0 -1.252293 8.309448 4.388238 15 6 0 -1.246135 7.079333 3.480133 16 6 0 -1.420544 7.885677 5.816488 17 6 0 -2.169506 7.369013 8.064579 18 6 0 -0.874058 7.026979 7.792593 19 6 0 2.813721 4.524065 11.323206 20 6 0 0.071479 6.388579 8.713489 21 6 0 -0.191069 6.311948 10.084732 22 6 0 0.701818 5.700172 10.942718 23 6 0 1.886971 5.155121 10.439302 24 6 0 2.162993 5.231903 9.071954 25 6 0 1.260682 5.843349 8.221578 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216692 9.193189 1.985002 28 6 0 1.305865 9.653681 0.684413 29 6 0 0.399079 10.549139 0.148832 30 6 0 -0.633364 11.001696 0.958254 31 6 0 -0.719155 10.539118 2.255740 32 1 0 4.028204 12.281052 5.043843 33 1 0 0.073645 12.798904 3.895174 34 1 0 1.028590 7.882521 5.322469 35 1 0 -2.084133 8.959728 4.117382 36 1 0 -2.727616 7.220875 8.972587 37 1 0 -1.093669 6.747417 10.489823 38 1 0 0.493881 5.647033 12.001422 39 1 0 3.079485 4.810983 8.684752 40 1 0 1.467166 5.898150 7.163154 41 1 0 1.944556 8.498200 2.371687 42 1 0 0.505970 10.884632 -0.871752 43 1 0 -1.366772 11.708195 0.598865 44 1 0 -0.910052 10.827573 5.197701 45 1 0 0.190133 9.913126 6.237513 46 1 0 -0.388019 6.452613 3.714425 47 1 0 -2.155312 6.497324 3.620387 48 1 0 -1.183269 7.378031 2.435291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831689 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378456 3.429583 5.616914 3.004802 0.000000 6 N 6.182110 4.704838 5.771505 3.121708 1.348271 7 N 7.489351 4.542715 5.744250 4.795776 2.185598 8 N 2.551627 5.223434 7.404593 2.810609 4.514175 9 N 9.329669 12.577363 13.255316 9.032113 10.426971 10 C 7.350253 5.172892 5.813059 4.229628 2.074951 11 C 6.307650 3.321075 5.597253 4.117202 1.344296 12 C 3.965841 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824310 15 C 3.753682 3.991400 5.469757 2.901695 5.033059 16 C 1.733004 4.199996 7.108102 2.962736 4.296266 17 C 1.712975 6.230193 9.481897 5.006192 5.942436 18 C 2.538971 6.267997 8.774572 4.116115 5.455306 19 C 8.173561 11.465564 12.345001 8.002621 9.420416 20 C 3.976234 7.543414 9.508920 4.793165 6.229244 21 C 4.690852 8.614041 10.868146 6.119348 7.228533 22 C 6.061820 9.833723 11.685743 6.999562 8.167461 23 C 6.750438 10.111320 11.288058 6.793363 8.237099 24 C 6.282528 9.221251 9.986522 5.628535 7.375770 25 C 4.970174 7.911064 9.025899 4.496440 6.326405 26 C 5.198970 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924647 4.942608 30 C 6.820061 2.344409 3.600930 4.776706 4.389521 31 C 5.518321 1.357313 4.053500 3.666055 3.355979 32 H 8.263890 6.222684 6.220196 4.910166 3.112923 33 H 6.232701 2.673545 5.807739 4.648881 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413007 35 H 2.839177 2.352895 6.087051 3.347110 4.019960 36 H 2.445146 7.119544 10.555261 6.063910 6.844141 37 H 4.413466 8.615022 11.380563 6.625215 7.451155 38 H 6.757563 10.685132 12.732590 8.021490 9.012809 39 H 7.105235 9.670392 9.842966 5.803583 7.712350 40 H 4.909903 7.309874 8.015192 3.633647 5.815973 41 H 6.505837 4.498556 2.585435 2.239571 3.915248 42 H 8.755120 4.498988 2.583733 5.963711 5.902532 43 H 7.251845 2.556107 4.497887 5.740971 5.045338 44 H 3.700224 2.319599 6.396021 3.345315 2.052662 45 H 3.617032 3.891643 6.706850 2.577473 2.053653 46 H 4.227985 4.804094 5.416699 2.555039 5.203603 47 H 3.541509 4.577849 6.407301 3.897239 5.934151 48 H 4.647017 3.727064 4.682899 3.259817 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675352 0.000000 9 N 9.780759 11.995482 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830597 0.000000 11 C 2.202501 1.316399 5.756768 11.720938 2.080831 12 C 2.435731 3.585620 3.288214 9.919182 3.463119 13 C 3.210726 4.413598 2.959807 9.975286 4.228168 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699126 6.886752 3.135665 10.288721 6.730883 16 C 4.957205 6.459514 1.300712 8.866631 6.176395 17 C 6.431949 8.090102 2.300827 7.744173 7.689361 18 C 5.708338 7.603126 1.376160 6.844832 7.014871 19 C 8.852871 11.076976 6.466732 1.158931 9.957786 20 C 6.183377 8.269089 2.455416 5.378752 7.478786 21 C 7.159078 9.206783 3.726278 4.819549 8.411625 22 C 7.906219 10.033732 4.865293 3.500815 9.112303 23 C 7.797004 10.015900 5.071484 2.586650 8.973887 24 C 6.909278 9.160096 4.230313 3.503487 8.102923 25 C 6.047919 8.252705 2.851615 4.822717 7.313924 26 C 3.660014 4.168027 4.416993 11.331580 4.287136 27 C 4.040349 4.525595 5.179527 11.554458 4.492815 28 C 5.013270 4.953493 6.521647 12.881401 5.162902 29 C 5.607322 5.082424 7.185223 13.935875 5.627323 30 C 5.335914 4.756031 6.661275 13.759925 5.457778 31 C 4.413723 4.287572 5.338181 12.519254 4.809561 32 H 2.093536 2.144024 6.855702 10.843418 1.077154 33 H 3.225135 2.145373 6.092410 12.481174 3.138843 34 H 3.450930 5.364175 1.995168 8.158928 4.689763 35 H 5.073562 5.880971 3.315368 10.917509 6.018235 36 H 7.317969 8.950336 3.339809 7.701487 8.554818 37 H 7.529164 9.441295 4.069143 5.620881 8.761815 38 H 8.758739 10.837841 5.823077 3.479429 9.931187 39 H 7.113749 9.371608 4.865500 3.484929 8.241103 40 H 5.540735 7.723176 2.495550 5.635666 6.799060 41 H 3.976292 4.878665 4.934904 10.782831 4.541110 42 H 6.520396 5.769589 8.253938 14.945233 6.396467 43 H 6.091416 5.237917 7.413482 14.645939 6.122054 44 H 3.279004 3.905812 3.767054 10.645553 4.105402 45 H 2.599794 4.192899 2.687521 8.939253 3.800782 46 H 5.620793 7.057149 2.928847 9.535617 6.701921 47 H 6.657604 7.844540 3.443106 10.479357 7.722727 48 H 5.898804 6.796933 4.135816 11.232184 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530122 1.561001 0.000000 15 C 5.861865 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505336 1.499263 2.477734 17 C 7.059644 4.642830 4.775279 3.903996 4.685475 18 C 6.701338 4.261542 4.243361 3.657516 4.328798 19 C 10.728983 8.843295 8.894507 8.885684 9.193781 20 C 7.539330 5.241586 5.256565 4.914256 5.440704 21 C 8.503647 6.289276 6.503722 6.129131 6.732219 22 C 9.460539 7.365763 7.566242 7.320388 7.834971 23 C 9.560181 7.552853 7.595949 7.511334 7.870767 24 C 8.714018 6.707572 6.562460 6.562977 6.804676 25 C 7.670151 5.508656 5.308897 5.204919 5.503915 26 C 3.274626 2.526941 1.516902 2.515737 3.005705 27 C 3.986438 3.631132 2.524537 3.557026 3.573419 28 C 4.569937 4.767813 3.792909 4.697814 4.577775 29 C 4.598191 5.104471 4.333103 5.071075 5.083684 30 C 3.985964 4.385459 3.832047 4.404096 4.703222 31 C 3.274273 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827095 3.681032 4.707062 5.884519 34 H 4.661539 2.620549 1.920116 2.501497 3.035406 35 H 4.647658 2.757699 2.158324 1.090038 2.155043 36 H 7.929065 5.585212 5.825828 4.937391 5.690507 37 H 8.659654 6.449506 6.798067 6.300353 7.019200 38 H 10.274812 8.229389 8.528041 8.252161 8.814278 39 H 9.033064 7.165540 6.900348 7.033036 7.137538 40 H 7.147239 5.020202 4.586390 4.572743 4.724599 41 H 4.480692 3.884817 2.719074 3.784436 3.663652 42 H 5.421532 6.151422 5.412401 6.114782 6.040619 43 H 4.453681 5.044308 4.676126 5.091555 5.453680 44 H 2.650854 1.086822 2.180831 2.667080 4.136701 45 H 3.278116 1.087565 2.157061 2.841161 4.206708 46 H 6.165342 4.168770 2.766969 2.156114 1.088133 47 H 6.755130 4.688678 3.499454 2.165371 1.088581 48 H 5.812251 4.236027 2.803395 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586091 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727869 10.277347 6.743692 27 C 4.831655 7.194110 6.541546 10.561879 7.379017 28 C 6.074319 8.471409 7.885294 11.906742 8.755037 29 C 6.521302 8.908978 8.511966 12.922795 9.527378 30 C 5.825090 8.127483 7.909772 12.699383 9.051040 31 C 4.495735 6.774637 6.558648 11.440324 7.717164 32 H 7.043093 8.465494 7.693703 10.053666 7.990195 33 H 5.483051 7.204123 7.028736 11.452364 8.019254 34 H 2.498465 4.243899 3.233192 7.104559 3.827132 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480137 1.076062 2.205824 6.595803 2.931686 37 H 4.821052 2.724998 2.720558 4.572256 2.154460 38 H 6.850544 5.055451 4.635704 2.665088 3.396883 39 H 6.158810 5.871971 4.619209 2.667282 3.396724 40 H 3.755348 4.025095 2.674281 4.583378 2.142896 41 H 4.854456 7.114042 6.284529 9.832542 6.940993 42 H 7.578770 9.968740 9.584198 13.946309 10.596232 43 H 6.468240 8.672357 8.596876 13.568336 9.808874 44 H 3.049304 4.665496 4.602095 9.545811 5.747073 45 H 2.623374 3.921553 3.446827 7.860627 4.308940 46 H 2.745624 4.789293 4.146997 8.477263 5.020546 47 H 2.700050 4.528895 4.396527 9.376485 5.559687 48 H 3.427317 5.715035 5.377689 10.154609 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015263 7.911951 6.700143 27 C 8.711428 9.628444 9.393107 8.173871 7.079424 28 C 10.088310 11.010356 10.757908 9.520380 8.445681 29 C 10.817771 11.836895 11.713369 10.535961 9.383818 30 C 10.270441 11.383250 11.420367 10.341288 9.107789 31 C 8.912966 10.044807 10.136568 9.106815 7.846096 32 H 8.879359 9.442963 9.191014 8.330377 7.694231 33 H 8.970022 10.022698 10.224538 9.403399 8.276870 34 H 5.160757 6.037932 5.861527 4.729829 3.552030 35 H 6.797330 8.060486 8.379222 7.515486 6.143617 36 H 2.914976 4.237330 5.264314 5.280525 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296485 9.101425 8.733035 7.457210 6.460429 42 H 11.892849 12.903437 12.754388 11.557524 10.424624 43 H 10.976495 12.139633 12.262292 11.233647 9.970240 44 H 6.692599 7.867248 8.214282 7.467594 6.220805 45 H 5.283454 6.336383 6.570608 5.817222 4.652491 46 H 6.374903 7.348614 7.216858 6.058128 4.837752 47 H 6.758726 7.900327 8.039848 7.068850 5.767812 48 H 7.786844 8.873842 8.856178 7.736190 6.466008 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176864 5.176485 5.772247 6.334919 6.329218 33 H 3.348079 4.237510 4.660449 4.382057 3.515013 34 H 3.182844 3.590532 4.972470 5.854370 5.615845 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235671 8.262804 9.533171 9.935402 9.105495 37 H 8.309249 9.146123 10.504771 11.118340 10.448042 38 H 10.029827 10.650181 12.032757 12.826672 12.324555 39 H 8.139299 8.219512 9.518554 10.628872 10.573975 40 H 5.883786 6.142742 7.490268 8.483703 8.304167 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359482 3.616180 4.721975 5.487667 5.324549 47 H 3.997925 4.616556 5.528317 5.915557 5.449096 48 H 2.664475 3.042594 3.799993 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774536 0.000000 33 H 2.902224 4.150439 0.000000 34 H 4.417800 5.331265 5.207678 0.000000 35 H 2.797025 7.017847 4.409609 3.507371 0.000000 36 H 7.756332 9.310291 8.046216 5.279225 5.197182 37 H 9.072893 9.301258 9.026213 5.700350 6.817870 38 H 10.971886 10.242536 10.818369 7.063408 8.931864 39 H 9.411344 8.364102 9.786828 4.994543 8.045862 40 H 7.099387 7.196654 7.761572 2.741933 5.591217 41 H 3.357700 5.078580 4.931265 3.150424 4.414838 42 H 3.376614 7.024983 5.155088 6.903201 5.941831 43 H 2.128704 7.013683 3.759002 6.533451 4.522017 44 H 2.962226 5.150013 2.559371 3.528064 2.456502 45 H 4.131972 4.665052 3.718580 2.379847 3.252108 46 H 4.351659 7.432434 6.365627 2.576281 3.053653 47 H 4.501213 8.585663 6.689818 3.866923 2.513066 48 H 3.200018 7.616010 5.752995 3.671870 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693492 2.452772 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187346 8.843088 10.147187 7.398542 5.472323 42 H 10.990460 12.196754 13.897885 11.612018 9.505189 43 H 9.597247 11.068648 13.046763 11.520516 9.212910 44 H 5.528253 6.684905 8.666005 8.017187 5.814928 45 H 4.821006 5.454539 7.177357 6.353675 4.313659 46 H 5.806221 6.818422 8.372636 6.278749 3.955107 47 H 5.431123 6.955486 8.830797 7.476272 5.102211 48 H 6.719073 8.079678 9.865093 7.988527 5.618500 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380574 6.440111 6.187552 4.648968 4.321502 47 H 4.729871 6.819840 6.074913 4.773851 4.900833 48 H 3.322968 5.107477 4.707064 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245476978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847206215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000046 -0.000017 0.000025 Rot= 1.000000 0.000001 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2369 2172. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 0.000001210 -0.000000293 2 9 0.000001225 0.000001522 0.000000506 3 9 0.000000563 0.000000442 0.000000229 4 8 -0.000000059 -0.000000132 -0.000000024 5 7 0.000001302 -0.000000110 0.000000734 6 7 0.000001190 -0.000000934 0.000000642 7 7 0.000002070 -0.000000477 0.000001063 8 7 -0.000000651 0.000000075 -0.000000196 9 7 -0.000002318 -0.000003093 -0.000000952 10 6 0.000001652 -0.000001125 0.000001103 11 6 0.000001778 -0.000000073 0.000001033 12 6 0.000000810 0.000000135 0.000000408 13 6 0.000000401 0.000000541 0.000000156 14 6 -0.000000101 0.000000934 -0.000000136 15 6 -0.000000537 0.000001200 -0.000000384 16 6 -0.000000322 0.000000736 -0.000000238 17 6 -0.000000574 0.000000479 -0.000000360 18 6 -0.000000706 -0.000000013 -0.000000515 19 6 -0.000002018 -0.000002581 -0.000000857 20 6 -0.000001133 -0.000000668 -0.000000489 21 6 -0.000001206 -0.000000845 -0.000000610 22 6 -0.000001496 -0.000001500 -0.000000636 23 6 -0.000001803 -0.000001886 -0.000000762 24 6 -0.000001664 -0.000001715 -0.000000834 25 6 -0.000001335 -0.000001149 -0.000000600 26 6 0.000000646 0.000000681 0.000000253 27 6 0.000000436 0.000000450 0.000000212 28 6 0.000000678 0.000000736 0.000000351 29 6 0.000001147 0.000001267 0.000000483 30 6 0.000001303 0.000001542 0.000000571 31 6 0.000001039 0.000001252 0.000000451 32 1 0.000001747 -0.000001568 0.000001060 33 1 0.000002056 0.000000509 0.000001053 34 1 -0.000000284 -0.000000292 -0.000000150 35 1 0.000000234 0.000001410 0.000000010 36 1 -0.000000718 0.000000497 -0.000000424 37 1 -0.000001009 -0.000000532 -0.000000501 38 1 -0.000001573 -0.000001666 -0.000000686 39 1 -0.000001821 -0.000002047 -0.000000776 40 1 -0.000001280 -0.000000932 -0.000000582 41 1 0.000000113 0.000000025 0.000000060 42 1 0.000001337 0.000001467 0.000000583 43 1 0.000001648 0.000001963 0.000000708 44 1 0.000001076 0.000000615 0.000000513 45 1 0.000000587 -0.000000109 0.000000320 46 1 -0.000000899 0.000000752 -0.000000547 47 1 -0.000000863 0.000001583 -0.000000604 48 1 -0.000000383 0.000001423 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 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= -2.82D-11 DEPred=-2.31D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00144 0.00238 0.00255 0.00354 0.00679 Eigenvalues --- 0.00854 0.01129 0.01363 0.01695 0.01746 Eigenvalues --- 0.01836 0.01873 0.01948 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02237 Eigenvalues --- 0.02243 0.02256 0.02266 0.02277 0.02282 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02419 Eigenvalues --- 0.02511 0.02611 0.02752 0.03745 0.04606 Eigenvalues --- 0.04849 0.05012 0.05372 0.05471 0.05597 Eigenvalues --- 0.05703 0.05984 0.06467 0.06741 0.07210 Eigenvalues --- 0.07602 0.08184 0.08304 0.09539 0.12783 Eigenvalues --- 0.15145 0.15580 0.15821 0.15919 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16027 0.16063 0.16245 0.16692 0.17201 Eigenvalues --- 0.19087 0.19559 0.20801 0.22047 0.22276 Eigenvalues --- 0.22806 0.22974 0.23092 0.23741 0.24230 Eigenvalues --- 0.24361 0.24613 0.24885 0.24992 0.25005 Eigenvalues --- 0.25607 0.25706 0.25951 0.26120 0.27805 Eigenvalues --- 0.29596 0.29778 0.30654 0.31238 0.32184 Eigenvalues --- 0.33627 0.34660 0.34682 0.34996 0.35040 Eigenvalues --- 0.35128 0.35213 0.35421 0.35851 0.35952 Eigenvalues --- 0.35993 0.36007 0.36022 0.36039 0.36190 Eigenvalues --- 0.36475 0.36499 0.36589 0.37160 0.38592 Eigenvalues --- 0.39213 0.40740 0.41696 0.42602 0.42917 Eigenvalues --- 0.43533 0.44274 0.46126 0.46459 0.47114 Eigenvalues --- 0.47273 0.47616 0.48058 0.48291 0.48477 Eigenvalues --- 0.48844 0.50253 0.51203 0.52574 0.52901 Eigenvalues --- 0.53152 0.53738 0.54949 0.56208 0.61404 Eigenvalues --- 0.64397 0.69247 1.29022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.37293437D-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= 1.43886861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91629 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 -0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20135 -0.00000 0.00000 -0.00000 -0.00000 1.20135 D6 -0.89672 0.00000 0.00000 -0.00000 -0.00000 -0.89672 D7 -2.97703 0.00000 0.00000 -0.00000 -0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 -0.00000 -0.00000 -3.07261 D13 0.07971 0.00000 0.00000 -0.00000 -0.00000 0.07971 D14 -1.37886 0.00000 0.00000 0.00001 0.00001 -1.37886 D15 2.76643 0.00000 0.00000 0.00001 0.00001 2.76644 D16 0.71755 0.00000 0.00000 0.00001 0.00001 0.71756 D17 1.67709 0.00000 0.00000 0.00001 0.00001 1.67709 D18 -0.46080 0.00000 0.00000 0.00001 0.00001 -0.46080 D19 -2.50969 0.00000 0.00000 0.00001 0.00001 -2.50968 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 0.00000 0.00000 0.00000 0.00000 3.13090 D22 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 -0.00000 0.00000 -0.00000 -0.00000 -3.13556 D24 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D25 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14026 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 0.00000 0.00000 0.00000 0.00000 0.01032 D29 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D30 1.23169 -0.00000 0.00000 0.00000 0.00000 1.23169 D31 -2.93765 -0.00000 0.00000 0.00000 0.00000 -2.93765 D32 -0.82785 -0.00000 0.00000 0.00000 0.00000 -0.82784 D33 -2.94028 0.00000 0.00000 0.00000 0.00000 -2.94027 D34 -0.82643 0.00000 0.00000 0.00000 0.00000 -0.82643 D35 1.28338 0.00000 0.00000 0.00000 0.00000 1.28338 D36 -0.85698 -0.00000 0.00000 0.00000 0.00000 -0.85697 D37 1.25687 -0.00000 0.00000 0.00000 0.00000 1.25687 D38 -2.91651 -0.00000 0.00000 0.00000 0.00000 -2.91651 D39 -0.97029 0.00000 0.00000 0.00000 0.00000 -0.97029 D40 1.15492 0.00000 0.00000 0.00000 0.00000 1.15493 D41 -3.06578 -0.00000 0.00000 0.00000 0.00000 -3.06577 D42 -3.07746 0.00000 0.00000 0.00000 0.00000 -3.07746 D43 -0.95225 0.00000 0.00000 0.00000 0.00000 -0.95224 D44 1.11024 0.00000 0.00000 0.00000 0.00000 1.11024 D45 1.08041 -0.00000 0.00000 0.00000 0.00000 1.08041 D46 -3.07757 0.00000 0.00000 0.00000 0.00000 -3.07756 D47 -1.01508 -0.00000 0.00000 0.00000 0.00000 -1.01508 D48 0.07562 -0.00000 0.00000 -0.00000 -0.00000 0.07562 D49 -3.07067 -0.00000 0.00000 -0.00000 -0.00000 -3.07068 D50 2.16634 -0.00000 0.00000 -0.00000 -0.00000 2.16634 D51 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D52 -2.01397 -0.00000 0.00000 -0.00000 -0.00000 -2.01397 D53 1.12293 -0.00000 0.00000 -0.00000 -0.00000 1.12293 D54 1.01670 -0.00000 0.00000 0.00000 0.00000 1.01671 D55 3.11232 0.00000 0.00000 0.00001 0.00001 3.11232 D56 -1.07349 -0.00000 0.00000 0.00000 0.00000 -1.07348 D57 -1.10933 0.00000 0.00000 0.00001 0.00001 -1.10932 D58 0.98629 0.00000 0.00000 0.00001 0.00001 0.98629 D59 3.08367 0.00000 0.00000 0.00001 0.00001 3.08367 D60 3.09219 0.00000 0.00000 0.00001 0.00001 3.09220 D61 -1.09537 0.00000 0.00000 0.00001 0.00001 -1.09537 D62 1.00201 0.00000 0.00000 0.00000 0.00000 1.00201 D63 2.29730 -0.00000 0.00000 -0.00001 -0.00001 2.29729 D64 -0.85195 -0.00000 0.00000 -0.00001 -0.00001 -0.85195 D65 -1.84658 -0.00000 0.00000 -0.00001 -0.00001 -1.84659 D66 1.28736 -0.00000 0.00000 -0.00001 -0.00001 1.28735 D67 0.24527 -0.00000 0.00000 -0.00001 -0.00001 0.24526 D68 -2.90398 -0.00000 0.00000 -0.00001 -0.00001 -2.90398 D69 -0.01015 0.00000 0.00000 -0.00000 -0.00000 -0.01015 D70 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D71 3.10880 -0.00000 0.00000 -0.00001 -0.00001 3.10879 D72 -0.02235 -0.00000 0.00000 -0.00001 -0.00001 -0.02235 D73 2.91609 -0.00000 0.00000 -0.00006 -0.00006 2.91603 D74 -0.22538 -0.00000 0.00000 -0.00006 -0.00006 -0.22544 D75 -0.23647 -0.00000 0.00000 -0.00007 -0.00007 -0.23654 D76 2.90525 -0.00000 0.00000 -0.00007 -0.00007 2.90518 D77 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13364 D78 -0.02485 -0.00000 0.00000 -0.00001 -0.00001 -0.02486 D79 -0.00807 0.00000 0.00000 -0.00000 -0.00000 -0.00807 D80 3.11662 -0.00000 0.00000 -0.00001 -0.00001 3.11661 D81 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D82 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D83 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D84 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D85 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11947 0.00000 0.00000 0.00001 0.00001 -3.11947 D88 0.01368 0.00000 0.00000 0.00000 0.00000 0.01369 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D93 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D95 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.961571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090850 6.694010 2 9 0 -1.723579 11.016835 3.033698 3 9 0 2.311101 9.211247 -0.086302 4 8 0 1.182474 8.320957 4.470132 5 7 0 1.081518 11.278828 4.989417 6 7 0 2.355140 11.067814 5.378253 7 7 0 2.183432 13.004720 4.225270 8 7 0 -0.474352 7.323282 6.509521 9 7 0 3.564410 4.010998 12.041781 10 6 0 2.971826 12.129542 4.897527 11 6 0 1.001205 12.430693 4.301021 12 6 0 0.044770 10.309818 5.235367 13 6 0 0.064246 9.133171 4.230339 14 6 0 -1.252287 8.309436 4.388230 15 6 0 -1.246116 7.079322 3.480125 16 6 0 -1.420540 7.885665 5.816480 17 6 0 -2.169499 7.369014 8.064575 18 6 0 -0.874052 7.026976 7.792588 19 6 0 2.813712 4.524055 11.323209 20 6 0 0.071483 6.388576 8.713486 21 6 0 -0.191029 6.312023 10.084740 22 6 0 0.701853 5.700244 10.942728 23 6 0 1.886966 5.155114 10.439303 24 6 0 2.162954 5.231821 9.071944 25 6 0 1.260647 5.843270 8.221565 26 6 0 0.183188 9.635531 2.803987 27 6 0 1.216702 9.193203 1.985004 28 6 0 1.305875 9.653700 0.684417 29 6 0 0.399084 10.549153 0.148837 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719157 10.539116 2.255740 32 1 0 4.028182 12.281074 5.043851 33 1 0 0.073618 12.798906 3.895192 34 1 0 1.028598 7.882521 5.322467 35 1 0 -2.084129 8.959710 4.117371 36 1 0 -2.727607 7.220876 8.972584 37 1 0 -1.093596 6.747558 10.489835 38 1 0 0.493945 5.647165 12.001441 39 1 0 3.079415 4.810841 8.684735 40 1 0 1.467102 5.898014 7.163132 41 1 0 1.944570 8.498218 2.371688 42 1 0 0.505976 10.884651 -0.871747 43 1 0 -1.366777 11.708193 0.598867 44 1 0 -0.910063 10.827560 5.197703 45 1 0 0.190126 9.913118 6.237514 46 1 0 -0.388001 6.452605 3.714423 47 1 0 -2.155293 6.497310 3.620371 48 1 0 -1.183244 7.378021 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378440 3.429583 5.616911 3.004804 0.000000 6 N 6.182098 4.704836 5.771495 3.121707 1.348271 7 N 7.489333 4.542715 5.744249 4.795780 2.185598 8 N 2.551627 5.223433 7.404597 2.810611 4.514177 9 N 9.329666 12.577366 13.255330 9.032122 10.426981 10 C 7.350238 5.172891 5.813050 4.229629 2.074951 11 C 6.307630 3.321076 5.597256 4.117207 1.344296 12 C 3.965826 2.911061 5.887553 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790720 2.436165 3.824311 15 C 3.753691 3.991400 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296264 17 C 1.712975 6.230182 9.481898 5.006190 5.942420 18 C 2.538971 6.267990 8.774574 4.116114 5.455297 19 C 8.173558 11.465566 12.345013 8.002629 9.420424 20 C 3.976233 7.543409 9.508924 4.793167 6.229239 21 C 4.690851 8.614009 10.868130 6.119325 7.228474 22 C 6.061819 9.833698 11.685732 6.999545 8.167414 23 C 6.750435 10.111319 11.288067 6.793369 8.237103 24 C 6.282525 9.221276 9.986553 5.628567 7.375827 25 C 4.970171 7.911090 9.025928 4.496475 6.326465 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659863 28 C 7.500250 4.068766 1.341734 4.015355 4.606995 29 C 7.731217 3.612042 2.345440 4.924648 4.942606 30 C 6.820053 2.344409 3.600930 4.776706 4.389519 31 C 5.518312 1.357313 4.053500 3.666055 3.355978 32 H 8.263877 6.222682 6.220183 4.910166 3.112923 33 H 6.232678 2.673549 5.807747 4.648887 2.126929 34 H 4.167089 4.757821 5.715340 0.970761 3.413008 35 H 2.839176 2.352893 6.087051 3.347110 4.019961 36 H 2.445148 7.119533 10.555263 6.063908 6.844124 37 H 4.413465 8.614962 11.380527 6.625171 7.451049 38 H 6.757563 10.685091 12.732567 8.021461 9.012733 39 H 7.105231 9.670436 9.843017 5.803635 7.712446 40 H 4.909898 7.309925 8.015245 3.633719 5.816087 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902530 43 H 7.251836 2.556107 4.497887 5.740971 5.045337 44 H 3.700204 2.319601 6.396020 3.345315 2.052662 45 H 3.617017 3.891644 6.706848 2.577473 2.053653 46 H 4.227990 4.804097 5.416712 2.555040 5.203607 47 H 3.541525 4.577846 6.407305 3.897240 5.934151 48 H 4.647025 3.727067 4.682900 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780776 11.995498 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830617 0.000000 11 C 2.202501 1.316399 5.756769 11.720949 2.080831 12 C 2.435731 3.585620 3.288214 9.919187 3.463119 13 C 3.210724 4.413600 2.959808 9.975291 4.228167 14 C 4.647830 5.820344 2.465271 10.012691 5.718017 15 C 5.699124 6.886754 3.135663 10.288719 6.730883 16 C 4.957205 6.459511 1.300712 8.866631 6.176394 17 C 6.431937 8.090084 2.300827 7.744169 7.689346 18 C 5.708333 7.603117 1.376160 6.844831 7.014865 19 C 8.852886 11.076989 6.466732 1.158931 9.957803 20 C 6.183376 8.269085 2.455417 5.378751 7.478785 21 C 7.159018 9.206717 3.726272 4.819549 8.411561 22 C 7.906172 10.033678 4.865288 3.500815 9.112250 23 C 7.797014 10.015908 5.071484 2.586650 8.973898 24 C 6.909349 9.160165 4.230319 3.503487 8.102998 25 C 6.047991 8.252773 2.851622 4.822716 7.313999 26 C 3.660008 4.168028 4.416994 11.331587 4.287132 27 C 4.040340 4.525596 5.179530 11.554469 4.492809 28 C 5.013260 4.953492 6.521649 12.881412 5.162894 29 C 5.607313 5.082422 7.185224 13.935884 5.627316 30 C 5.335908 4.756030 6.661275 13.759932 5.457773 31 C 4.413718 4.287572 5.338181 12.519260 4.809557 32 H 2.093536 2.144024 6.855706 10.843443 1.077154 33 H 3.225135 2.145373 6.092409 12.481180 3.138843 34 H 3.450930 5.364178 1.995171 8.158935 4.689765 35 H 5.073563 5.880971 3.315368 10.917510 6.018235 36 H 7.317955 8.950315 3.339809 7.701478 8.554801 37 H 7.529054 9.441174 4.069130 5.620882 8.761696 38 H 8.758659 10.837750 5.823070 3.479429 9.931098 39 H 7.113868 9.371727 4.865509 3.484928 8.241233 40 H 5.540870 7.723305 2.495564 5.635667 6.799199 41 H 3.976283 4.878666 4.934908 10.782843 4.541104 42 H 6.520388 5.769586 8.253939 14.945244 6.396459 43 H 6.091411 5.237916 7.413481 14.645944 6.122049 44 H 3.279005 3.905811 3.767052 10.645555 4.105402 45 H 2.599796 4.192899 2.687521 8.939257 3.800783 46 H 5.620793 7.057156 2.928842 9.535612 6.701924 47 H 6.657603 7.844541 3.443107 10.479356 7.722727 48 H 5.898797 6.796933 4.135812 11.232179 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642815 4.775273 3.903996 4.685482 18 C 6.701327 4.261533 4.243357 3.657515 4.328800 19 C 10.728991 8.843298 8.894511 8.885685 9.193779 20 C 7.539324 5.241580 5.256564 4.914256 5.440705 21 C 8.503584 6.289227 6.503695 6.129123 6.732228 22 C 9.460488 7.365724 7.566221 7.320382 7.834979 23 C 9.560184 7.552854 7.595951 7.511334 7.870765 24 C 8.714076 6.707613 6.562488 6.562984 6.804664 25 C 7.670210 5.508701 5.308928 5.204928 5.503903 26 C 3.274629 2.526941 1.516902 2.515738 3.005707 27 C 3.986442 3.631131 2.524537 3.557027 3.573423 28 C 4.569939 4.767812 3.792909 4.697816 4.577780 29 C 4.598193 5.104470 4.333103 5.071076 5.083689 30 C 3.985966 4.385458 3.832047 4.404096 4.703225 31 C 3.274276 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827094 3.681035 4.707064 5.884524 34 H 4.661542 2.620549 1.920116 2.501498 3.035404 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585197 5.825822 4.937392 5.690515 37 H 8.659540 6.449419 6.798017 6.300336 7.019214 38 H 10.274728 8.229328 8.528007 8.252151 8.814291 39 H 9.033165 7.165610 6.900394 7.033049 7.137521 40 H 7.147352 5.020291 4.586450 4.572758 4.724573 41 H 4.480695 3.884815 2.719075 3.784438 3.663656 42 H 5.421534 6.151421 5.412401 6.114783 6.040624 43 H 4.453682 5.044308 4.676125 5.091554 5.453683 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841162 4.206708 46 H 6.165349 4.168771 2.766972 2.156115 1.088133 47 H 6.755132 4.688679 3.499455 2.165371 1.088582 48 H 5.812254 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598854 5.685904 0.000000 20 C 3.586091 2.530680 1.466167 4.219824 0.000000 21 C 4.712333 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521083 4.934828 3.752697 2.447982 2.416780 25 C 4.140600 3.757451 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831657 7.194109 6.541546 10.561888 7.379020 28 C 6.074320 8.471408 7.885294 11.906752 8.755039 29 C 6.521302 8.908974 8.511964 12.922803 9.527379 30 C 5.825088 8.127477 7.909769 12.699388 9.051039 31 C 4.495732 6.774629 6.558643 11.440329 7.717161 32 H 7.043092 8.465481 7.693699 10.053688 7.990195 33 H 5.483046 7.204100 7.028723 11.452368 8.019245 34 H 2.498467 4.243899 3.233193 7.104565 3.827134 35 H 2.116813 4.256527 4.325155 9.776911 5.690489 36 H 3.480138 1.076062 2.205823 6.595793 2.931682 37 H 4.821040 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665088 3.396883 39 H 6.158817 5.871963 4.619208 2.667281 3.396724 40 H 3.755357 4.025085 2.674280 4.583379 2.142896 41 H 4.854459 7.114044 6.284531 9.832553 6.940997 42 H 7.578770 9.968737 9.584196 13.946318 10.596233 43 H 6.468237 8.672349 8.596871 13.568340 9.808871 44 H 3.049299 4.665478 4.602083 9.545812 5.747064 45 H 2.623372 3.921536 3.446817 7.860630 4.308933 46 H 2.745622 4.789297 4.146996 8.477258 5.020544 47 H 2.700054 4.528910 4.396535 9.376485 5.559693 48 H 3.427317 5.715042 5.377689 10.154605 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012184 9.055087 9.015267 7.911979 6.700172 27 C 8.711408 9.628430 9.393114 8.173901 7.079455 28 C 10.088290 11.010341 10.757915 9.520410 8.445711 29 C 10.817748 11.836878 11.713374 10.535990 9.383846 30 C 10.270415 11.383229 11.420371 10.341316 9.107817 31 C 8.912938 10.044785 10.136570 9.106842 7.846124 32 H 8.879295 9.442910 9.191029 8.330461 7.694312 33 H 8.969960 10.022646 10.224538 9.403449 8.276920 34 H 5.160736 6.037916 5.861532 4.729857 3.552065 35 H 6.797320 8.060479 8.379222 7.515495 6.143626 36 H 2.914983 4.237332 5.264305 5.280510 4.285789 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101413 8.733044 7.457242 6.460461 42 H 11.892827 12.903420 12.754394 11.557553 10.424652 43 H 10.976466 12.139610 12.262294 11.233673 9.970266 44 H 6.692550 7.867208 8.214280 7.467628 6.220842 45 H 5.283399 6.336340 6.570608 5.817265 4.652540 46 H 6.374912 7.348621 7.216853 6.058111 4.837733 47 H 6.758752 7.900349 8.039850 7.068831 5.767790 48 H 7.786849 8.873846 8.856174 7.736179 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772237 6.334909 6.329211 33 H 3.348086 4.237517 4.660457 4.382066 3.515021 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235666 8.262803 9.533170 9.935399 9.105489 37 H 8.309201 9.146081 10.504730 11.118294 10.447991 38 H 10.029795 10.650154 12.032730 12.826641 12.324520 39 H 8.139347 8.219562 9.518604 10.628921 10.574022 40 H 5.883843 6.142800 7.490322 8.483755 8.304219 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670017 6.125373 5.452863 46 H 3.359489 3.616191 4.721987 5.487678 5.324557 47 H 3.997925 4.616559 5.528319 5.915558 5.449095 48 H 2.664475 3.042594 3.799995 4.217544 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902231 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507373 0.000000 36 H 7.756325 9.310276 8.046191 5.279224 5.197182 37 H 9.072840 9.301137 9.026102 5.700311 6.817849 38 H 10.971850 10.242443 10.818288 7.063382 8.931852 39 H 9.411390 8.364245 9.786916 4.994589 8.045876 40 H 7.099440 7.196801 7.761672 2.742007 5.591233 41 H 3.357700 5.078572 4.931272 3.150425 4.414839 42 H 3.376614 7.024972 5.155096 6.903202 5.941829 43 H 2.128704 7.013676 3.759009 6.533451 4.522015 44 H 2.962227 5.150013 2.559368 3.528064 2.456504 45 H 4.131972 4.665053 3.718578 2.379847 3.252112 46 H 4.351666 7.432436 6.365635 2.576280 3.053653 47 H 4.501211 8.585662 6.689820 3.866925 2.513064 48 H 3.200021 7.616004 5.753002 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279489 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293856 4.941992 4.287730 0.000000 40 H 4.756013 4.283206 4.941578 2.469165 0.000000 41 H 8.187348 8.843052 10.147165 7.398593 5.472382 42 H 10.990457 12.196709 13.897855 11.612067 9.505240 43 H 9.597240 11.068594 13.046725 11.520562 9.212960 44 H 5.528234 6.684816 8.665945 8.017247 5.815003 45 H 4.820990 5.454442 7.177291 6.353748 4.313757 46 H 5.806226 6.818437 8.372648 6.278724 3.955070 47 H 5.431140 6.955528 8.830830 7.476238 5.102163 48 H 6.719081 8.079686 9.865100 7.988512 5.618479 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380585 6.440122 6.187560 4.648968 4.321501 47 H 4.729875 6.819841 6.074911 4.773850 4.900835 48 H 3.322966 5.107481 4.707069 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245676566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847405836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000047 0.000011 -0.000018 Rot= 1.000000 -0.000001 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2021 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2866. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2247 2094. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 0.000001165 -0.000000144 2 9 0.000001234 0.000001530 0.000000541 3 9 0.000000532 0.000000450 0.000000245 4 8 0.000000041 -0.000000157 0.000000051 5 7 0.000001089 -0.000000379 0.000000753 6 7 0.000001125 -0.000000790 0.000000733 7 7 0.000002296 -0.000000629 0.000001278 8 7 -0.000000566 0.000000138 -0.000000528 9 7 -0.000002421 -0.000003001 -0.000001060 10 6 0.000001713 -0.000000873 0.000000814 11 6 0.000001823 -0.000000163 0.000001029 12 6 0.000000885 0.000000187 0.000000360 13 6 0.000000163 0.000000458 0.000000129 14 6 0.000000074 0.000001022 -0.000000136 15 6 -0.000000624 0.000001248 -0.000000368 16 6 -0.000000312 0.000000652 -0.000000161 17 6 -0.000000842 0.000000532 -0.000000358 18 6 -0.000000781 0.000000060 -0.000000432 19 6 -0.000001933 -0.000002653 -0.000000774 20 6 -0.000001076 -0.000000718 -0.000000460 21 6 -0.000001207 -0.000000910 -0.000000510 22 6 -0.000001574 -0.000001506 -0.000000751 23 6 -0.000001716 -0.000001939 -0.000000687 24 6 -0.000001653 -0.000001668 -0.000000708 25 6 -0.000001323 -0.000001079 -0.000000695 26 6 0.000000630 0.000000689 0.000000272 27 6 0.000000478 0.000000383 0.000000235 28 6 0.000000658 0.000000782 0.000000260 29 6 0.000001211 0.000001236 0.000000473 30 6 0.000001316 0.000001516 0.000000613 31 6 0.000001000 0.000001343 0.000000407 32 1 0.000001706 -0.000001590 0.000001069 33 1 0.000001970 0.000000562 0.000000990 34 1 -0.000000275 -0.000000331 -0.000000154 35 1 0.000000225 0.000001431 -0.000000002 36 1 -0.000000727 0.000000524 -0.000000465 37 1 -0.000001019 -0.000000599 -0.000000495 38 1 -0.000001586 -0.000001691 -0.000000678 39 1 -0.000001773 -0.000002032 -0.000000800 40 1 -0.000001251 -0.000000902 -0.000000622 41 1 0.000000117 0.000000030 0.000000079 42 1 0.000001338 0.000001460 0.000000594 43 1 0.000001641 0.000001966 0.000000714 44 1 0.000001023 0.000000665 0.000000496 45 1 0.000000625 -0.000000165 0.000000344 46 1 -0.000000848 0.000000751 -0.000000534 47 1 -0.000000834 0.000001583 -0.000000593 48 1 -0.000000375 0.000001412 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003001 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000051 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= 3.82D-11 DEPred=-1.96D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00171 0.00269 0.00353 0.00686 Eigenvalues --- 0.00862 0.01133 0.01372 0.01694 0.01755 Eigenvalues --- 0.01836 0.01875 0.01950 0.02111 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02235 Eigenvalues --- 0.02246 0.02256 0.02267 0.02279 0.02283 Eigenvalues --- 0.02300 0.02316 0.02316 0.02333 0.02418 Eigenvalues --- 0.02511 0.02611 0.02754 0.03749 0.04603 Eigenvalues --- 0.04917 0.05007 0.05379 0.05492 0.05598 Eigenvalues --- 0.05703 0.05985 0.06480 0.06747 0.07227 Eigenvalues --- 0.07598 0.08189 0.08305 0.09545 0.12787 Eigenvalues --- 0.15229 0.15589 0.15823 0.15920 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16027 0.16066 0.16246 0.16727 0.17204 Eigenvalues --- 0.19105 0.19551 0.20905 0.22046 0.22287 Eigenvalues --- 0.22775 0.23006 0.23091 0.23801 0.24216 Eigenvalues --- 0.24395 0.24612 0.24900 0.24992 0.25005 Eigenvalues --- 0.25613 0.25746 0.25944 0.26108 0.27829 Eigenvalues --- 0.29615 0.29809 0.30665 0.31227 0.32189 Eigenvalues --- 0.33621 0.34675 0.34688 0.35000 0.35041 Eigenvalues --- 0.35127 0.35212 0.35420 0.35852 0.35952 Eigenvalues --- 0.35993 0.36015 0.36022 0.36044 0.36193 Eigenvalues --- 0.36476 0.36499 0.36584 0.37166 0.38623 Eigenvalues --- 0.39221 0.40747 0.41738 0.42637 0.42919 Eigenvalues --- 0.43537 0.44297 0.46126 0.46470 0.47178 Eigenvalues --- 0.47278 0.47618 0.48021 0.48314 0.48482 Eigenvalues --- 0.48840 0.50270 0.51238 0.52613 0.52909 Eigenvalues --- 0.53166 0.53733 0.54972 0.56207 0.61386 Eigenvalues --- 0.64454 0.69455 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.76906310D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46482 0.53518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 0.00000 -0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 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-0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.120025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090853 6.694014 2 9 0 -1.723575 11.016842 3.033699 3 9 0 2.311091 9.211229 -0.086305 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081526 11.278827 4.989414 6 7 0 2.355147 11.067810 5.378253 7 7 0 2.183448 13.004711 4.225260 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564418 4.011005 12.041777 10 6 0 2.971838 12.129533 4.897522 11 6 0 1.001218 12.430690 4.301013 12 6 0 0.044773 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252290 8.309443 4.388234 15 6 0 -1.246125 7.079328 3.480130 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369013 8.064577 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813717 4.524059 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191051 6.311981 10.084735 22 6 0 0.701833 5.700204 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162975 5.231866 9.071949 25 6 0 1.260666 5.843314 8.221572 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193196 1.985003 28 6 0 1.305869 9.653689 0.684414 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028194 12.281062 5.043847 33 1 0 0.073634 12.798905 3.895181 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084131 8.959720 4.117377 36 1 0 -2.727612 7.220875 8.972586 37 1 0 -1.093636 6.747480 10.489829 38 1 0 0.493910 5.647091 12.001430 39 1 0 3.079454 4.810919 8.684744 40 1 0 1.467137 5.898089 7.163144 41 1 0 1.944563 8.498208 2.371688 42 1 0 0.505973 10.884639 -0.871750 43 1 0 -1.366775 11.708193 0.598866 44 1 0 -0.910057 10.827569 5.197702 45 1 0 0.190129 9.913123 6.237514 46 1 0 -0.388010 6.452609 3.714426 47 1 0 -2.155303 6.497317 3.620380 48 1 0 -1.183255 7.378025 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378449 3.429584 5.616913 3.004802 0.000000 6 N 6.182105 4.704838 5.771502 3.121707 1.348271 7 N 7.489344 4.542716 5.744249 4.795777 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514176 9 N 9.329668 12.577365 13.255322 9.032117 10.426976 10 C 7.350247 5.172892 5.813056 4.229627 2.074951 11 C 6.307641 3.321076 5.597254 4.117203 1.344296 12 C 3.965835 2.911060 5.887554 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991400 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006191 5.942429 18 C 2.538971 6.267994 8.774572 4.116115 5.455302 19 C 8.173560 11.465565 12.345006 8.002625 9.420420 20 C 3.976234 7.543412 9.508921 4.793166 6.229242 21 C 4.690851 8.614027 10.868138 6.119338 7.228507 22 C 6.061819 9.833712 11.685738 6.999554 8.167441 23 C 6.750437 10.111320 11.288061 6.793366 8.237101 24 C 6.282527 9.221262 9.986535 5.628549 7.375795 25 C 4.970173 7.911076 9.025911 4.496456 6.326432 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389521 31 C 5.518317 1.357313 4.053500 3.666055 3.355979 32 H 8.263884 6.222684 6.220191 4.910165 3.112923 33 H 6.232691 2.673548 5.807742 4.648883 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119539 10.555262 6.063910 6.844134 37 H 4.413466 8.614995 11.380547 6.625195 7.451107 38 H 6.757563 10.685115 12.732580 8.021477 9.012775 39 H 7.105233 9.670412 9.842988 5.803606 7.712393 40 H 4.909900 7.309897 8.015215 3.633679 5.816024 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045339 44 H 3.700216 2.319600 6.396021 3.345315 2.052662 45 H 3.617025 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804097 5.416705 2.555039 5.203605 47 H 3.541517 4.577847 6.407301 3.897239 5.934151 48 H 4.647022 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780767 11.995489 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830606 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435731 3.585620 3.288215 9.919185 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820344 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135663 10.288718 6.730883 16 C 4.957205 6.459513 1.300712 8.866631 6.176395 17 C 6.431943 8.090095 2.300827 7.744171 7.689355 18 C 5.708336 7.603122 1.376160 6.844832 7.014869 19 C 8.852877 11.076982 6.466732 1.158931 9.957794 20 C 6.183376 8.269088 2.455417 5.378752 7.478786 21 C 7.159051 9.206754 3.726275 4.819549 8.411596 22 C 7.906198 10.033708 4.865291 3.500815 9.112280 23 C 7.797009 10.015904 5.071484 2.586650 8.973892 24 C 6.909310 9.160127 4.230316 3.503487 8.102956 25 C 6.047951 8.252736 2.851618 4.822717 7.313957 26 C 3.660012 4.168027 4.416994 11.331583 4.287134 27 C 4.040346 4.525595 5.179528 11.554462 4.492812 28 C 5.013267 4.953492 6.521647 12.881406 5.162899 29 C 5.607319 5.082423 7.185223 13.935879 5.627321 30 C 5.335912 4.756031 6.661275 13.759928 5.457777 31 C 4.413722 4.287572 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855704 10.843429 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880972 3.315368 10.917509 6.018236 36 H 7.317963 8.950328 3.339809 7.701483 8.554811 37 H 7.529114 9.441241 4.069137 5.620882 8.761761 38 H 8.758703 10.837801 5.823074 3.479429 9.931147 39 H 7.113802 9.371661 4.865504 3.484928 8.241161 40 H 5.540795 7.723233 2.495556 5.635667 6.799122 41 H 3.976288 4.878664 4.934906 10.782836 4.541107 42 H 6.520394 5.769588 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645941 6.122053 44 H 3.279005 3.905812 3.767054 10.645555 4.105402 45 H 2.599795 4.192899 2.687521 8.939256 3.800783 46 H 5.620793 7.057151 2.928842 9.535612 6.701922 47 H 6.657603 7.844540 3.443106 10.479355 7.722727 48 H 5.898800 6.796932 4.135813 11.232179 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059636 4.642824 4.775277 3.903996 4.685477 18 C 6.701333 4.261538 4.243359 3.657516 4.328798 19 C 10.728987 8.843297 8.894509 8.885684 9.193778 20 C 7.539328 5.241584 5.256565 4.914256 5.440703 21 C 8.503620 6.289254 6.503710 6.129128 6.732222 22 C 9.460517 7.365746 7.566232 7.320385 7.834973 23 C 9.560183 7.552854 7.595950 7.511333 7.870764 24 C 8.714044 6.707591 6.562473 6.562979 6.804668 25 C 7.670177 5.508676 5.308911 5.204923 5.503908 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929057 5.585206 5.825825 4.937391 5.690510 37 H 8.659603 6.449467 6.798045 6.300345 7.019205 38 H 10.274775 8.229362 8.528026 8.252156 8.814282 39 H 9.033109 7.165572 6.900368 7.033041 7.137528 40 H 7.147289 5.020242 4.586417 4.572749 4.724585 41 H 4.480692 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541545 10.561882 7.379018 28 C 6.074319 8.471409 7.885293 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440327 7.717162 32 H 7.043092 8.465488 7.693701 10.053676 7.990195 33 H 5.483049 7.204114 7.028731 11.452366 8.019251 34 H 2.498466 4.243899 3.233193 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667282 3.396724 40 H 3.755352 4.025090 2.674280 4.583379 2.142896 41 H 4.854457 7.114043 6.284529 9.832547 6.940994 42 H 7.578770 9.968739 9.584197 13.946313 10.596232 43 H 6.468239 8.672353 8.596873 13.568338 9.808873 44 H 3.049302 4.665489 4.602090 9.545813 5.747070 45 H 2.623373 3.921546 3.446823 7.860629 4.308938 46 H 2.745622 4.789293 4.146995 8.477258 5.020543 47 H 2.700052 4.528902 4.396531 9.376484 5.559689 48 H 3.427317 5.715038 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055097 9.015265 7.911963 6.700156 27 C 8.711418 9.628437 9.393109 8.173884 7.079437 28 C 10.088301 11.010349 10.757911 9.520393 8.445694 29 C 10.817760 11.836887 11.713371 10.535974 9.383830 30 C 10.270430 11.383241 11.420369 10.341300 9.107801 31 C 8.912954 10.044798 10.136569 9.106827 7.846109 32 H 8.879330 9.442939 9.191021 8.330414 7.694267 33 H 8.969996 10.022676 10.224539 9.403422 8.276893 34 H 5.160748 6.037925 5.861529 4.729841 3.552046 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237331 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101419 8.733039 7.457224 6.460443 42 H 11.892839 12.903429 12.754390 11.557536 10.424636 43 H 10.976482 12.139623 12.262293 11.233659 9.970251 44 H 6.692578 7.867231 8.214282 7.467610 6.220822 45 H 5.283430 6.336364 6.570609 5.817242 4.652514 46 H 6.374904 7.348614 7.216852 6.058117 4.837741 47 H 6.758737 7.900337 8.039848 7.068840 5.767801 48 H 7.786845 8.873842 8.856174 7.736182 6.466001 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348081 4.237512 4.660451 4.382060 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309227 9.146104 10.504752 11.118319 10.448019 38 H 10.029813 10.650169 12.032745 12.826658 12.324540 39 H 8.139320 8.219534 9.518576 10.628894 10.573995 40 H 5.883811 6.142767 7.490292 8.483726 8.304190 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664475 3.042592 3.799993 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797025 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310284 8.046207 5.279225 5.197182 37 H 9.072870 9.301203 9.026164 5.700333 6.817861 38 H 10.971870 10.242494 10.818334 7.063397 8.931859 39 H 9.411364 8.364165 9.786868 4.994563 8.045868 40 H 7.099411 7.196719 7.761617 2.741966 5.591224 41 H 3.357700 5.078576 4.931267 3.150424 4.414838 42 H 3.376614 7.024979 5.155091 6.903201 5.941830 43 H 2.128704 7.013682 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351663 7.432434 6.365631 2.576279 3.053653 47 H 4.501212 8.585662 6.689819 3.866923 2.513065 48 H 3.200020 7.616006 5.752998 3.671865 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147177 7.398564 5.472349 42 H 10.990459 12.196733 13.897871 11.612039 9.505211 43 H 9.597244 11.068623 13.046746 11.520537 9.212932 44 H 5.528245 6.684866 8.665979 8.017215 5.814962 45 H 4.820999 5.454496 7.177328 6.353708 4.313703 46 H 5.806221 6.818426 8.372638 6.278734 3.955087 47 H 5.431131 6.955505 8.830811 7.476256 5.102188 48 H 6.719077 8.079680 9.865094 7.988517 5.618488 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187557 4.648969 4.321501 47 H 4.729872 6.819839 6.074912 4.773851 4.900834 48 H 3.322965 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245470224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847199476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000028 -0.000005 0.000010 Rot= 1.000000 0.000000 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 0.000001179 -0.000000269 2 9 0.000001235 0.000001528 0.000000527 3 9 0.000000536 0.000000456 0.000000252 4 8 -0.000000040 -0.000000144 -0.000000023 5 7 0.000001222 -0.000000145 0.000000693 6 7 0.000001257 -0.000000946 0.000000725 7 7 0.000001979 -0.000000557 0.000001176 8 7 -0.000000549 0.000000079 -0.000000227 9 7 -0.000002281 -0.000003108 -0.000000924 10 6 0.000001677 -0.000001076 0.000000995 11 6 0.000001849 0.000000020 0.000000925 12 6 0.000000797 0.000000148 0.000000412 13 6 0.000000355 0.000000444 0.000000151 14 6 -0.000000040 0.000000990 -0.000000107 15 6 -0.000000592 0.000001186 -0.000000423 16 6 -0.000000447 0.000000765 -0.000000305 17 6 -0.000000546 0.000000492 -0.000000413 18 6 -0.000000791 -0.000000058 -0.000000329 19 6 -0.000002125 -0.000002519 -0.000000935 20 6 -0.000001133 -0.000000641 -0.000000574 21 6 -0.000001180 -0.000000894 -0.000000584 22 6 -0.000001489 -0.000001503 -0.000000672 23 6 -0.000001747 -0.000001911 -0.000000788 24 6 -0.000001673 -0.000001713 -0.000000738 25 6 -0.000001309 -0.000001126 -0.000000551 26 6 0.000000621 0.000000717 0.000000239 27 6 0.000000445 0.000000446 0.000000202 28 6 0.000000715 0.000000722 0.000000314 29 6 0.000001138 0.000001267 0.000000503 30 6 0.000001310 0.000001537 0.000000575 31 6 0.000001047 0.000001267 0.000000434 32 1 0.000001740 -0.000001581 0.000001074 33 1 0.000002049 0.000000488 0.000001057 34 1 -0.000000293 -0.000000282 -0.000000123 35 1 0.000000255 0.000001427 0.000000010 36 1 -0.000000732 0.000000531 -0.000000445 37 1 -0.000001014 -0.000000562 -0.000000487 38 1 -0.000001574 -0.000001662 -0.000000699 39 1 -0.000001841 -0.000002037 -0.000000783 40 1 -0.000001269 -0.000000940 -0.000000604 41 1 0.000000112 0.000000025 0.000000063 42 1 0.000001338 0.000001467 0.000000582 43 1 0.000001652 0.000001959 0.000000709 44 1 0.000001060 0.000000631 0.000000510 45 1 0.000000602 -0.000000130 0.000000348 46 1 -0.000000865 0.000000749 -0.000000534 47 1 -0.000000844 0.000001588 -0.000000597 48 1 -0.000000391 0.000001427 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000021 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= -4.18D-11 DEPred=-2.12D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00230 0.00253 0.00350 0.00681 Eigenvalues --- 0.00855 0.01130 0.01366 0.01695 0.01747 Eigenvalues --- 0.01835 0.01873 0.01950 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02238 Eigenvalues --- 0.02243 0.02256 0.02266 0.02279 0.02283 Eigenvalues --- 0.02300 0.02315 0.02316 0.02332 0.02419 Eigenvalues --- 0.02511 0.02612 0.02751 0.03748 0.04607 Eigenvalues --- 0.04837 0.05011 0.05373 0.05470 0.05598 Eigenvalues --- 0.05703 0.05984 0.06471 0.06742 0.07206 Eigenvalues --- 0.07611 0.08180 0.08301 0.09541 0.12786 Eigenvalues --- 0.15132 0.15579 0.15818 0.15920 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16027 0.16068 0.16236 0.16707 0.17213 Eigenvalues --- 0.19099 0.19545 0.20829 0.22046 0.22274 Eigenvalues --- 0.22808 0.22964 0.23092 0.23750 0.24247 Eigenvalues --- 0.24385 0.24613 0.24886 0.24995 0.25005 Eigenvalues --- 0.25612 0.25692 0.25951 0.26144 0.27825 Eigenvalues --- 0.29593 0.29781 0.30646 0.31235 0.32184 Eigenvalues --- 0.33619 0.34666 0.34686 0.34996 0.35041 Eigenvalues --- 0.35126 0.35209 0.35422 0.35850 0.35952 Eigenvalues --- 0.35993 0.36009 0.36023 0.36041 0.36191 Eigenvalues --- 0.36478 0.36500 0.36590 0.37163 0.38560 Eigenvalues --- 0.39213 0.40740 0.41671 0.42573 0.42917 Eigenvalues --- 0.43535 0.44287 0.46129 0.46475 0.47136 Eigenvalues --- 0.47272 0.47617 0.48050 0.48291 0.48469 Eigenvalues --- 0.48845 0.50201 0.51188 0.52582 0.52887 Eigenvalues --- 0.53164 0.53733 0.54943 0.56209 0.61382 Eigenvalues --- 0.64344 0.69265 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.86674548D-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= 1.50204964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.568402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090855 6.694012 2 9 0 -1.723578 11.016835 3.033698 3 9 0 2.311100 9.211244 -0.086302 4 8 0 1.182475 8.320958 4.470134 5 7 0 1.081518 11.278829 4.989415 6 7 0 2.355141 11.067817 5.378251 7 7 0 2.183430 13.004721 4.225266 8 7 0 -0.474353 7.323282 6.509522 9 7 0 3.564410 4.010995 12.041779 10 6 0 2.971825 12.129544 4.897523 11 6 0 1.001203 12.430694 4.301019 12 6 0 0.044770 10.309819 5.235367 13 6 0 0.064246 9.133172 4.230340 14 6 0 -1.252286 8.309437 4.388231 15 6 0 -1.246115 7.079321 3.480127 16 6 0 -1.420540 7.885667 5.816481 17 6 0 -2.169499 7.369018 8.064577 18 6 0 -0.874052 7.026977 7.792589 19 6 0 2.813711 4.524051 11.323208 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191032 6.312017 10.084739 22 6 0 0.701850 5.700237 10.942727 23 6 0 1.886965 5.155112 10.439302 24 6 0 2.162955 5.231825 9.071943 25 6 0 1.260648 5.843275 8.221566 26 6 0 0.183188 9.635530 2.803987 27 6 0 1.216702 9.193202 1.985004 28 6 0 1.305875 9.653698 0.684417 29 6 0 0.399085 10.549151 0.148836 30 6 0 -0.633364 11.001698 0.958256 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028182 12.281077 5.043846 33 1 0 0.073616 12.798907 3.895191 34 1 0 1.028598 7.882520 5.322467 35 1 0 -2.084128 8.959711 4.117371 36 1 0 -2.727606 7.220881 8.972586 37 1 0 -1.093601 6.747548 10.489835 38 1 0 0.493941 5.647153 12.001440 39 1 0 3.079418 4.810848 8.684735 40 1 0 1.467106 5.898023 7.163134 41 1 0 1.944570 8.498216 2.371689 42 1 0 0.505977 10.884648 -0.871747 43 1 0 -1.366776 11.708192 0.598867 44 1 0 -0.910063 10.827561 5.197703 45 1 0 0.190128 9.913119 6.237514 46 1 0 -0.388000 6.452604 3.714427 47 1 0 -2.155293 6.497310 3.620373 48 1 0 -1.183241 7.378019 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378438 3.429582 5.616912 3.004804 0.000000 6 N 6.182097 4.704835 5.771494 3.121707 1.348271 7 N 7.489331 4.542712 5.744249 4.795781 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514178 9 N 9.329666 12.577366 13.255328 9.032121 10.426984 10 C 7.350237 5.172888 5.813050 4.229630 2.074951 11 C 6.307627 3.321074 5.597257 4.117207 1.344296 12 C 3.965825 2.911060 5.887553 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753692 3.991401 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296264 17 C 1.712975 6.230181 9.481898 5.006190 5.942419 18 C 2.538971 6.267990 8.774574 4.116114 5.455298 19 C 8.173559 11.465566 12.345011 8.002628 9.420427 20 C 3.976234 7.543409 9.508924 4.793167 6.229241 21 C 4.690851 8.614012 10.868131 6.119327 7.228481 22 C 6.061819 9.833700 11.685733 6.999546 8.167420 23 C 6.750436 10.111320 11.288066 6.793368 8.237106 24 C 6.282525 9.221274 9.986550 5.628564 7.375825 25 C 4.970171 7.911087 9.025926 4.496473 6.326463 26 C 5.198964 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500249 4.068766 1.341734 4.015355 4.606995 29 C 7.731216 3.612043 2.345440 4.924648 4.942606 30 C 6.820053 2.344409 3.600930 4.776706 4.389518 31 C 5.518311 1.357313 4.053500 3.666055 3.355977 32 H 8.263876 6.222679 6.220182 4.910167 3.112923 33 H 6.232675 2.673547 5.807749 4.648887 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119532 10.555263 6.063908 6.844123 37 H 4.413466 8.614967 11.380530 6.625175 7.451058 38 H 6.757563 10.685095 12.732569 8.021464 9.012741 39 H 7.105232 9.670433 9.843012 5.803631 7.712443 40 H 4.909898 7.309920 8.015241 3.633714 5.816081 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902529 43 H 7.251835 2.556107 4.497887 5.740971 5.045336 44 H 3.700201 2.319601 6.396021 3.345315 2.052662 45 H 3.617016 3.891644 6.706848 2.577472 2.053653 46 H 4.227991 4.804099 5.416713 2.555040 5.203607 47 H 3.541527 4.577846 6.407304 3.897239 5.934151 48 H 4.647027 3.727070 4.682899 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675356 0.000000 9 N 9.780781 11.995503 7.608463 0.000000 10 C 1.318584 1.356256 6.129832 10.830623 0.000000 11 C 2.202501 1.316399 5.756770 11.720952 2.080831 12 C 2.435732 3.585620 3.288215 9.919188 3.463119 13 C 3.210724 4.413599 2.959808 9.975291 4.228167 14 C 4.647830 5.820344 2.465271 10.012690 5.718017 15 C 5.699124 6.886754 3.135661 10.288715 6.730883 16 C 4.957206 6.459511 1.300712 8.866630 6.176395 17 C 6.431937 8.090083 2.300827 7.744169 7.689347 18 C 5.708336 7.603118 1.376160 6.844831 7.014868 19 C 8.852890 11.076993 6.466732 1.158931 9.957808 20 C 6.183379 8.269088 2.455416 5.378751 7.478789 21 C 7.159027 9.206725 3.726272 4.819549 8.411570 22 C 7.906180 10.033686 4.865289 3.500815 9.112260 23 C 7.797019 10.015912 5.071484 2.586650 8.973903 24 C 6.909349 9.160165 4.230318 3.503487 8.102999 25 C 6.047991 8.252772 2.851621 4.822716 7.313998 26 C 3.660007 4.168027 4.416994 11.331586 4.287131 27 C 4.040340 4.525596 5.179530 11.554467 4.492808 28 C 5.013259 4.953491 6.521649 12.881411 5.162893 29 C 5.607312 5.082420 7.185224 13.935883 5.627314 30 C 5.335906 4.756027 6.661275 13.759932 5.457770 31 C 4.413717 4.287569 5.338181 12.519259 4.809555 32 H 2.093536 2.144024 6.855709 10.843450 1.077154 33 H 3.225135 2.145373 6.092410 12.481183 3.138843 34 H 3.450933 5.364180 1.995171 8.158934 4.689768 35 H 5.073563 5.880970 3.315368 10.917510 6.018235 36 H 7.317955 8.950314 3.339809 7.701479 8.554802 37 H 7.529066 9.441185 4.069131 5.620882 8.761708 38 H 8.758669 10.837760 5.823071 3.479429 9.931110 39 H 7.113865 9.371724 4.865508 3.484928 8.241230 40 H 5.540864 7.723299 2.495562 5.635667 6.799193 41 H 3.976283 4.878667 4.934908 10.782842 4.541105 42 H 6.520386 5.769585 8.253939 14.945243 6.396456 43 H 6.091408 5.237912 7.413481 14.645944 6.122046 44 H 3.279005 3.905811 3.767052 10.645555 4.105402 45 H 2.599796 4.192899 2.687522 8.939258 3.800784 46 H 5.620793 7.057156 2.928839 9.535607 6.701925 47 H 6.657603 7.844541 3.443106 10.479353 7.722727 48 H 5.898796 6.796932 4.135810 11.232175 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059623 4.642814 4.775273 3.903996 4.685482 18 C 6.701328 4.261533 4.243357 3.657515 4.328799 19 C 10.728994 8.843299 8.894511 8.885684 9.193775 20 C 7.539326 5.241581 5.256564 4.914256 5.440703 21 C 8.503591 6.289231 6.503697 6.129124 6.732225 22 C 9.460494 7.365728 7.566223 7.320382 7.834975 23 C 9.560187 7.552855 7.595951 7.511333 7.870762 24 C 8.714075 6.707611 6.562486 6.562982 6.804661 25 C 7.670208 5.508698 5.308925 5.204926 5.503900 26 C 3.274629 2.526941 1.516902 2.515738 3.005707 27 C 3.986442 3.631131 2.524537 3.557027 3.573423 28 C 4.569940 4.767812 3.792909 4.697815 4.577780 29 C 4.598193 5.104470 4.333103 5.071076 5.083689 30 C 3.985964 4.385458 3.832047 4.404096 4.703226 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827094 3.681035 4.707063 5.884524 34 H 4.661544 2.620550 1.920116 2.501497 3.035402 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929042 5.585196 5.825822 4.937392 5.690515 37 H 8.659549 6.449426 6.798021 6.300337 7.019212 38 H 10.274737 8.229334 8.528010 8.252152 8.814288 39 H 9.033161 7.165606 6.900390 7.033046 7.137518 40 H 7.147346 5.020285 4.586446 4.572756 4.724571 41 H 4.480696 3.884816 2.719075 3.784438 3.663655 42 H 5.421533 6.151421 5.412401 6.114783 6.040625 43 H 4.453680 5.044308 4.676125 5.091554 5.453684 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157061 2.841162 4.206707 46 H 6.165350 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831657 7.194109 6.541546 10.561887 7.379019 28 C 6.074320 8.471408 7.885294 11.906751 8.755039 29 C 6.521302 8.908974 8.511964 12.922802 9.527378 30 C 5.825088 8.127476 7.909769 12.699388 9.051039 31 C 4.495732 6.774629 6.558643 11.440328 7.717161 32 H 7.043093 8.465482 7.693702 10.053694 7.990200 33 H 5.483045 7.204098 7.028723 11.452370 8.019246 34 H 2.498467 4.243898 3.233193 7.104564 3.827134 35 H 2.116813 4.256528 4.325155 9.776911 5.690489 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821041 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665088 3.396883 39 H 6.158816 5.871964 4.619208 2.667281 3.396724 40 H 3.755355 4.025086 2.674280 4.583379 2.142896 41 H 4.854459 7.114044 6.284531 9.832552 6.940997 42 H 7.578770 9.968737 9.584196 13.946317 10.596233 43 H 6.468237 8.672348 8.596871 13.568340 9.808871 44 H 3.049297 4.665476 4.602082 9.545812 5.747064 45 H 2.623372 3.921536 3.446817 7.860631 4.308934 46 H 2.745622 4.789296 4.146994 8.477253 5.020540 47 H 2.700054 4.528910 4.396534 9.376482 5.559691 48 H 3.427317 5.715042 5.377688 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012186 9.055088 9.015266 7.911976 6.700170 27 C 8.711409 9.628431 9.393113 8.173898 7.079452 28 C 10.088292 11.010342 10.757915 9.520407 8.445708 29 C 10.817750 11.836879 11.713374 10.535988 9.383844 30 C 10.270417 11.383231 11.420370 10.341313 9.107814 31 C 8.912941 10.044787 10.136570 9.106840 7.846122 32 H 8.879305 9.442920 9.191035 8.330462 7.694312 33 H 8.969966 10.022652 10.224540 9.403448 8.276918 34 H 5.160738 6.037918 5.861531 4.729855 3.552062 35 H 6.797322 8.060480 8.379222 7.515494 6.143624 36 H 2.914983 4.237332 5.264306 5.280512 4.285791 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296470 9.101414 8.733043 7.457239 6.460458 42 H 11.892829 12.903421 12.754393 11.557550 10.424649 43 H 10.976468 12.139612 12.262294 11.233671 9.970264 44 H 6.692553 7.867211 8.214280 7.467626 6.220839 45 H 5.283404 6.336344 6.570609 5.817263 4.652538 46 H 6.374907 7.348616 7.216848 6.058107 4.837730 47 H 6.758749 7.900346 8.039847 7.068829 5.767789 48 H 7.786847 8.873843 8.856171 7.736175 6.465994 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176858 5.176476 5.772235 6.334906 6.329208 33 H 3.348086 4.237519 4.660458 4.382066 3.515021 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105488 37 H 8.309205 9.146085 10.504733 11.118298 10.447995 38 H 10.029798 10.650156 12.032732 12.826643 12.324523 39 H 8.139343 8.219558 9.518600 10.628917 10.574018 40 H 5.883839 6.142795 7.490318 8.483751 8.304214 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359490 3.616192 4.721989 5.487680 5.324559 47 H 3.997925 4.616559 5.528319 5.915558 5.449095 48 H 2.664475 3.042593 3.799994 4.217544 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331269 5.207683 0.000000 35 H 2.797023 7.017846 4.409609 3.507373 0.000000 36 H 7.756325 9.310277 8.046189 5.279224 5.197183 37 H 9.072845 9.301150 9.026110 5.700314 6.817852 38 H 10.971853 10.242456 10.818295 7.063384 8.931854 39 H 9.411386 8.364242 9.786913 4.994585 8.045874 40 H 7.099436 7.196796 7.761666 2.742001 5.591231 41 H 3.357700 5.078572 4.931274 3.150425 4.414838 42 H 3.376614 7.024969 5.155096 6.903202 5.941829 43 H 2.128704 7.013673 3.759008 6.533451 4.522015 44 H 2.962228 5.150014 2.559368 3.528064 2.456504 45 H 4.131972 4.665054 3.718578 2.379848 3.252113 46 H 4.351667 7.432437 6.365636 2.576277 3.053653 47 H 4.501212 8.585662 6.689819 3.866923 2.513064 48 H 3.200023 7.616003 5.753002 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843054 10.147166 7.398589 5.472378 42 H 10.990457 12.196712 13.897857 11.612063 9.505236 43 H 9.597239 11.068598 13.046728 11.520559 9.212956 44 H 5.528231 6.684822 8.665949 8.017243 5.814997 45 H 4.820989 5.454450 7.177298 6.353744 4.313750 46 H 5.806225 6.818432 8.372643 6.278720 3.955067 47 H 5.431141 6.955525 8.830826 7.476237 5.102163 48 H 6.719082 8.079684 9.865097 7.988508 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380585 6.440124 6.187562 4.648968 4.321500 47 H 4.729874 6.819841 6.074912 4.773850 4.900835 48 H 3.322964 5.107482 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246259298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847988537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2528 2484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3059 758. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 0.000001165 -0.000000197 2 9 0.000001230 0.000001534 0.000000538 3 9 0.000000531 0.000000451 0.000000250 4 8 -0.000000018 -0.000000153 0.000000012 5 7 0.000001215 -0.000000333 0.000000722 6 7 0.000001087 -0.000000801 0.000000719 7 7 0.000002220 -0.000000543 0.000001170 8 7 -0.000000625 0.000000158 -0.000000483 9 7 -0.000002367 -0.000003043 -0.000001008 10 6 0.000001685 -0.000001025 0.000000936 11 6 0.000001810 -0.000000122 0.000001052 12 6 0.000000870 0.000000208 0.000000405 13 6 0.000000234 0.000000454 0.000000134 14 6 0.000000007 0.000000999 -0.000000123 15 6 -0.000000585 0.000001219 -0.000000397 16 6 -0.000000207 0.000000638 -0.000000110 17 6 -0.000000775 0.000000519 -0.000000352 18 6 -0.000000761 0.000000057 -0.000000539 19 6 -0.000002210 -0.000002458 -0.000001027 20 6 -0.000001087 -0.000000702 -0.000000498 21 6 -0.000001170 -0.000000948 -0.000000414 22 6 -0.000001377 -0.000001605 -0.000000774 23 6 -0.000001675 -0.000001966 -0.000000653 24 6 -0.000001662 -0.000001696 -0.000000510 25 6 -0.000001236 -0.000001122 -0.000000668 26 6 0.000000636 0.000000689 0.000000282 27 6 0.000000454 0.000000416 0.000000224 28 6 0.000000691 0.000000746 0.000000282 29 6 0.000001174 0.000001250 0.000000484 30 6 0.000001313 0.000001533 0.000000581 31 6 0.000001039 0.000001293 0.000000433 32 1 0.000001723 -0.000001579 0.000001065 33 1 0.000001977 0.000000540 0.000001001 34 1 -0.000000276 -0.000000303 -0.000000139 35 1 0.000000239 0.000001432 -0.000000001 36 1 -0.000000756 0.000000528 -0.000000430 37 1 -0.000001052 -0.000000602 -0.000000505 38 1 -0.000001607 -0.000001688 -0.000000748 39 1 -0.000001831 -0.000001984 -0.000000803 40 1 -0.000001260 -0.000000886 -0.000000608 41 1 0.000000113 0.000000026 0.000000066 42 1 0.000001335 0.000001463 0.000000589 43 1 0.000001645 0.000001965 0.000000709 44 1 0.000001054 0.000000645 0.000000508 45 1 0.000000610 -0.000000134 0.000000309 46 1 -0.000000870 0.000000763 -0.000000536 47 1 -0.000000844 0.000001579 -0.000000594 48 1 -0.000000390 0.000001422 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000061 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= 4.59D-11 DEPred=-4.57D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00124 0.00180 0.00278 0.00356 0.00691 Eigenvalues --- 0.00867 0.01138 0.01380 0.01693 0.01758 Eigenvalues --- 0.01836 0.01875 0.01951 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02221 0.02229 0.02235 Eigenvalues --- 0.02247 0.02256 0.02266 0.02280 0.02285 Eigenvalues --- 0.02300 0.02316 0.02317 0.02333 0.02418 Eigenvalues --- 0.02511 0.02611 0.02756 0.03753 0.04604 Eigenvalues --- 0.04944 0.05009 0.05380 0.05497 0.05598 Eigenvalues --- 0.05703 0.05990 0.06486 0.06748 0.07226 Eigenvalues --- 0.07605 0.08191 0.08300 0.09545 0.12788 Eigenvalues --- 0.15231 0.15587 0.15823 0.15919 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16027 0.16070 0.16241 0.16743 0.17210 Eigenvalues --- 0.19113 0.19554 0.20993 0.22046 0.22287 Eigenvalues --- 0.22765 0.23016 0.23085 0.23808 0.24231 Eigenvalues --- 0.24412 0.24613 0.24898 0.24995 0.25005 Eigenvalues --- 0.25613 0.25726 0.25945 0.26146 0.27837 Eigenvalues --- 0.29605 0.29809 0.30655 0.31224 0.32187 Eigenvalues --- 0.33616 0.34664 0.34693 0.34999 0.35042 Eigenvalues --- 0.35128 0.35207 0.35423 0.35854 0.35952 Eigenvalues --- 0.35994 0.36006 0.36022 0.36045 0.36193 Eigenvalues --- 0.36477 0.36501 0.36584 0.37173 0.38651 Eigenvalues --- 0.39222 0.40740 0.41646 0.42527 0.42923 Eigenvalues --- 0.43565 0.44332 0.46130 0.46586 0.47222 Eigenvalues --- 0.47294 0.47624 0.48040 0.48303 0.48442 Eigenvalues --- 0.48849 0.50252 0.51237 0.52612 0.52893 Eigenvalues --- 0.53185 0.53731 0.54963 0.56205 0.61368 Eigenvalues --- 0.64460 0.69457 1.29086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.62642967D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21063 0.78937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 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0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.357062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090853 6.694013 2 9 0 -1.723574 11.016841 3.033699 3 9 0 2.311093 9.211232 -0.086305 4 8 0 1.182472 8.320956 4.470134 5 7 0 1.081524 11.278827 4.989414 6 7 0 2.355146 11.067812 5.378251 7 7 0 2.183443 13.004714 4.225261 8 7 0 -0.474354 7.323288 6.509525 9 7 0 3.564415 4.011002 12.041778 10 6 0 2.971835 12.129536 4.897520 11 6 0 1.001214 12.430691 4.301015 12 6 0 0.044774 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246123 7.079326 3.480130 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169502 7.369014 8.064577 18 6 0 -0.874055 7.026978 7.792590 19 6 0 2.813715 4.524058 11.323207 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191047 6.311989 10.084736 22 6 0 0.701836 5.700211 10.942723 23 6 0 1.886967 5.155116 10.439302 24 6 0 2.162971 5.231858 9.071948 25 6 0 1.260662 5.843305 8.221571 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985003 28 6 0 1.305870 9.653691 0.684415 29 6 0 0.399082 10.549146 0.148835 30 6 0 -0.633364 11.001697 0.958255 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028192 12.281066 5.043843 33 1 0 0.073628 12.798906 3.895185 34 1 0 1.028595 7.882520 5.322467 35 1 0 -2.084130 8.959718 4.117375 36 1 0 -2.727611 7.220875 8.972585 37 1 0 -1.093629 6.747495 10.489830 38 1 0 0.493916 5.647104 12.001432 39 1 0 3.079446 4.810905 8.684743 40 1 0 1.467130 5.898075 7.163142 41 1 0 1.944564 8.498209 2.371688 42 1 0 0.505973 10.884642 -0.871749 43 1 0 -1.366775 11.708194 0.598867 44 1 0 -0.910058 10.827566 5.197703 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388008 6.452608 3.714427 47 1 0 -2.155301 6.497316 3.620378 48 1 0 -1.183251 7.378024 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378447 3.429582 5.616913 3.004803 0.000000 6 N 6.182104 4.704836 5.771499 3.121707 1.348271 7 N 7.489341 4.542713 5.744250 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329667 12.577364 13.255324 9.032118 10.426978 10 C 7.350246 5.172889 5.813054 4.229628 2.074951 11 C 6.307638 3.321074 5.597256 4.117205 1.344296 12 C 3.965833 2.911060 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481898 5.006191 5.942428 18 C 2.538971 6.267993 8.774573 4.116115 5.455302 19 C 8.173560 11.465565 12.345008 8.002625 9.420421 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614023 10.868137 6.119336 7.228502 22 C 6.061819 9.833709 11.685737 6.999552 8.167437 23 C 6.750436 10.111319 11.288063 6.793366 8.237103 24 C 6.282527 9.221264 9.986539 5.628553 7.375802 25 C 4.970173 7.911078 9.025915 4.496460 6.326439 26 C 5.198967 2.365698 3.614112 2.345787 2.878111 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731218 3.612043 2.345440 4.924648 4.942607 30 C 6.820056 2.344409 3.600930 4.776706 4.389520 31 C 5.518316 1.357313 4.053500 3.666056 3.355978 32 H 8.263884 6.222681 6.220188 4.910166 3.112923 33 H 6.232687 2.673546 5.807746 4.648885 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119537 10.555262 6.063910 6.844132 37 H 4.413466 8.614989 11.380543 6.625191 7.451097 38 H 6.757563 10.685110 12.732578 8.021475 9.012768 39 H 7.105233 9.670416 9.842994 5.803611 7.712404 40 H 4.909900 7.309901 8.015221 3.633686 5.816036 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251840 2.556107 4.497887 5.740971 5.045337 44 H 3.700212 2.319600 6.396022 3.345315 2.052662 45 H 3.617024 3.891644 6.706849 2.577472 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541519 4.577847 6.407301 3.897239 5.934151 48 H 4.647023 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780771 11.995494 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830612 0.000000 11 C 2.202501 1.316399 5.756769 11.720946 2.080831 12 C 2.435732 3.585620 3.288214 9.919184 3.463119 13 C 3.210724 4.413599 2.959807 9.975289 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135663 10.288717 6.730883 16 C 4.957206 6.459512 1.300712 8.866630 6.176395 17 C 6.431944 8.090093 2.300827 7.744171 7.689354 18 C 5.708337 7.603122 1.376160 6.844831 7.014870 19 C 8.852882 11.076986 6.466732 1.158931 9.957799 20 C 6.183379 8.269089 2.455416 5.378751 7.478788 21 C 7.159048 9.206749 3.726275 4.819549 8.411593 22 C 7.906196 10.033705 4.865290 3.500815 9.112278 23 C 7.797012 10.015907 5.071484 2.586650 8.973896 24 C 6.909319 9.160136 4.230316 3.503487 8.102967 25 C 6.047961 8.252744 2.851619 4.822716 7.313968 26 C 3.660010 4.168027 4.416994 11.331584 4.287132 27 C 4.040343 4.525595 5.179529 11.554464 4.492811 28 C 5.013264 4.953492 6.521648 12.881407 5.162897 29 C 5.607316 5.082422 7.185223 13.935880 5.627318 30 C 5.335909 4.756029 6.661275 13.759929 5.457773 31 C 4.413719 4.287570 5.338181 12.519257 4.809557 32 H 2.093536 2.144024 6.855706 10.843437 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450932 5.364178 1.995170 8.158932 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317963 8.950326 3.339809 7.701482 8.554811 37 H 7.529106 9.441230 4.069136 5.620882 8.761752 38 H 8.758698 10.837793 5.823073 3.479429 9.931142 39 H 7.113817 9.371676 4.865505 3.484928 8.241177 40 H 5.540811 7.723248 2.495557 5.635666 6.799138 41 H 3.976286 4.878666 4.934907 10.782838 4.541106 42 H 6.520390 5.769586 8.253938 14.945239 6.396460 43 H 6.091411 5.237914 7.413481 14.645942 6.122049 44 H 3.279005 3.905812 3.767053 10.645554 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800784 46 H 5.620793 7.057153 2.928841 9.535610 6.701923 47 H 6.657603 7.844540 3.443106 10.479355 7.722727 48 H 5.898798 6.796932 4.135812 11.232178 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059633 4.642822 4.775276 3.903996 4.685478 18 C 6.701332 4.261537 4.243359 3.657515 4.328798 19 C 10.728989 8.843296 8.894509 8.885684 9.193777 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503614 6.289249 6.503707 6.129127 6.732222 22 C 9.460512 7.365742 7.566230 7.320384 7.834973 23 C 9.560184 7.552854 7.595950 7.511333 7.870763 24 C 8.714051 6.707595 6.562475 6.562980 6.804667 25 C 7.670184 5.508680 5.308914 5.204923 5.503906 26 C 3.274628 2.526941 1.516902 2.515738 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573421 28 C 4.569939 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661542 2.620549 1.920116 2.501497 3.035403 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929054 5.585204 5.825825 4.937391 5.690511 37 H 8.659592 6.449458 6.798040 6.300343 7.019207 38 H 10.274767 8.229356 8.528022 8.252155 8.814283 39 H 9.033120 7.165578 6.900373 7.033042 7.137526 40 H 7.147302 5.020250 4.586423 4.572750 4.724582 41 H 4.480695 3.884816 2.719075 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496325 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471408 7.885294 11.906748 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051039 31 C 4.495733 6.774633 6.558645 11.440327 7.717162 32 H 7.043093 8.465489 7.693703 10.053683 7.990198 33 H 5.483048 7.204110 7.028729 11.452367 8.019249 34 H 2.498466 4.243899 3.233193 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946314 10.596233 43 H 6.468238 8.672352 8.596873 13.568338 9.808872 44 H 3.049300 4.665485 4.602088 9.545811 5.747067 45 H 2.623374 3.921545 3.446822 7.860628 4.308937 46 H 2.745622 4.789293 4.146994 8.477256 5.020542 47 H 2.700052 4.528903 4.396531 9.376484 5.559690 48 H 3.427317 5.715039 5.377688 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055095 9.015265 7.911966 6.700159 27 C 8.711417 9.628436 9.393111 8.173887 7.079441 28 C 10.088299 11.010348 10.757912 9.520396 8.445697 29 C 10.817758 11.836886 11.713372 10.535977 9.383833 30 C 10.270427 11.383239 11.420369 10.341303 9.107804 31 C 8.912951 10.044795 10.136569 9.106830 7.846111 32 H 8.879328 9.442938 9.191027 8.330427 7.694279 33 H 8.969989 10.022670 10.224538 9.403427 8.276898 34 H 5.160746 6.037924 5.861530 4.729844 3.552049 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296476 9.101418 8.733040 7.457227 6.460447 42 H 11.892837 12.903428 12.754391 11.557540 10.424639 43 H 10.976479 12.139620 12.262293 11.233661 9.970254 44 H 6.692571 7.867225 8.214280 7.467612 6.220825 45 H 5.283424 6.336360 6.570608 5.817246 4.652518 46 H 6.374904 7.348614 7.216851 6.058115 4.837738 47 H 6.758740 7.900339 8.039848 7.068838 5.767799 48 H 7.786845 8.873842 8.856173 7.736180 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329212 33 H 3.348083 4.237515 4.660455 4.382063 3.515018 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235669 8.262804 9.533170 9.935400 9.105491 37 H 8.309222 9.146100 10.504748 11.118315 10.448014 38 H 10.029810 10.650166 12.032743 12.826655 12.324536 39 H 8.139325 8.219539 9.518582 10.628899 10.574000 40 H 5.883817 6.142773 7.490298 8.483731 8.304195 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664475 3.042592 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756328 9.310285 8.046202 5.279225 5.197183 37 H 9.072864 9.301195 9.026151 5.700329 6.817859 38 H 10.971866 10.242490 10.818325 7.063394 8.931858 39 H 9.411369 8.364184 9.786877 4.994568 8.045869 40 H 7.099416 7.196737 7.761627 2.741973 5.591225 41 H 3.357700 5.078575 4.931271 3.150424 4.414837 42 H 3.376614 7.024974 5.155094 6.903201 5.941829 43 H 2.128704 7.013677 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252112 46 H 4.351665 7.432435 6.365633 2.576278 3.053653 47 H 4.501212 8.585662 6.689819 3.866923 2.513065 48 H 3.200021 7.616004 5.753000 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843068 10.147175 7.398570 5.472355 42 H 10.990458 12.196729 13.897869 11.612045 9.505217 43 H 9.597243 11.068618 13.046742 11.520541 9.212937 44 H 5.528242 6.684855 8.665972 8.017219 5.814968 45 H 4.820998 5.454486 7.177321 6.353715 4.313712 46 H 5.806221 6.818427 8.372639 6.278731 3.955083 47 H 5.431133 6.955509 8.830814 7.476252 5.102183 48 H 6.719078 8.079681 9.865095 7.988515 5.618485 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648968 4.321501 47 H 4.729872 6.819839 6.074912 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245826042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847555284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000016 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1343 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3051 1628. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 0.000001148 -0.000000218 2 9 0.000001237 0.000001524 0.000000522 3 9 0.000000539 0.000000455 0.000000251 4 8 -0.000000041 -0.000000146 -0.000000026 5 7 0.000001203 -0.000000230 0.000000703 6 7 0.000001210 -0.000000905 0.000000722 7 7 0.000002095 -0.000000581 0.000001187 8 7 -0.000000519 0.000000095 -0.000000371 9 7 -0.000002315 -0.000003084 -0.000000959 10 6 0.000001653 -0.000001019 0.000000959 11 6 0.000001875 0.000000013 0.000000973 12 6 0.000000821 0.000000176 0.000000413 13 6 0.000000318 0.000000417 0.000000141 14 6 -0.000000041 0.000000986 -0.000000117 15 6 -0.000000582 0.000001204 -0.000000414 16 6 -0.000000397 0.000000754 -0.000000264 17 6 -0.000000672 0.000000525 -0.000000397 18 6 -0.000000822 -0.000000028 -0.000000335 19 6 -0.000002096 -0.000002536 -0.000000906 20 6 -0.000001090 -0.000000681 -0.000000522 21 6 -0.000001216 -0.000000874 -0.000000576 22 6 -0.000001512 -0.000001502 -0.000000669 23 6 -0.000001697 -0.000001951 -0.000000718 24 6 -0.000001644 -0.000001718 -0.000000732 25 6 -0.000001341 -0.000001092 -0.000000624 26 6 0.000000614 0.000000722 0.000000262 27 6 0.000000448 0.000000443 0.000000203 28 6 0.000000716 0.000000725 0.000000301 29 6 0.000001137 0.000001267 0.000000501 30 6 0.000001311 0.000001537 0.000000573 31 6 0.000001045 0.000001272 0.000000445 32 1 0.000001713 -0.000001588 0.000001070 33 1 0.000002003 0.000000501 0.000001035 34 1 -0.000000287 -0.000000284 -0.000000123 35 1 0.000000259 0.000001424 0.000000010 36 1 -0.000000724 0.000000537 -0.000000458 37 1 -0.000001006 -0.000000577 -0.000000494 38 1 -0.000001580 -0.000001665 -0.000000688 39 1 -0.000001818 -0.000002042 -0.000000798 40 1 -0.000001267 -0.000000934 -0.000000601 41 1 0.000000119 0.000000018 0.000000066 42 1 0.000001337 0.000001467 0.000000583 43 1 0.000001651 0.000001960 0.000000707 44 1 0.000001061 0.000000633 0.000000512 45 1 0.000000601 -0.000000129 0.000000345 46 1 -0.000000868 0.000000752 -0.000000535 47 1 -0.000000845 0.000001585 -0.000000597 48 1 -0.000000394 0.000001428 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003084 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000011 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 DE= -1.46D-11 DEPred=-2.36D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00221 0.00252 0.00342 0.00683 Eigenvalues --- 0.00855 0.01131 0.01369 0.01696 0.01744 Eigenvalues --- 0.01834 0.01872 0.01951 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02222 0.02229 0.02239 Eigenvalues --- 0.02241 0.02256 0.02266 0.02280 0.02283 Eigenvalues --- 0.02301 0.02315 0.02316 0.02332 0.02419 Eigenvalues --- 0.02511 0.02612 0.02753 0.03748 0.04608 Eigenvalues --- 0.04814 0.05010 0.05370 0.05464 0.05597 Eigenvalues --- 0.05702 0.05984 0.06473 0.06743 0.07172 Eigenvalues --- 0.07627 0.08174 0.08291 0.09541 0.12786 Eigenvalues --- 0.15082 0.15575 0.15817 0.15920 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16028 0.16074 0.16228 0.16719 0.17221 Eigenvalues --- 0.19102 0.19531 0.20841 0.22046 0.22266 Eigenvalues --- 0.22810 0.22945 0.23079 0.23762 0.24253 Eigenvalues --- 0.24396 0.24614 0.24885 0.24997 0.25004 Eigenvalues --- 0.25606 0.25664 0.25944 0.26200 0.27830 Eigenvalues --- 0.29584 0.29784 0.30628 0.31237 0.32182 Eigenvalues --- 0.33608 0.34651 0.34690 0.34996 0.35042 Eigenvalues --- 0.35124 0.35204 0.35421 0.35848 0.35952 Eigenvalues --- 0.35992 0.36010 0.36023 0.36038 0.36191 Eigenvalues --- 0.36480 0.36501 0.36583 0.37165 0.38495 Eigenvalues --- 0.39209 0.40746 0.41676 0.42600 0.42921 Eigenvalues --- 0.43529 0.44297 0.46127 0.46401 0.47125 Eigenvalues --- 0.47275 0.47619 0.48030 0.48293 0.48447 Eigenvalues --- 0.48837 0.50152 0.51150 0.52556 0.52874 Eigenvalues --- 0.53169 0.53730 0.54941 0.56204 0.61345 Eigenvalues --- 0.64310 0.69293 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.39309302D-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= 1.60556711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89672 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00000 0.00000 -2.97702 D8 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07665 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 -3.13930 0.00000 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D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.788280D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090858 6.694014 2 9 0 -1.723576 11.016838 3.033698 3 9 0 2.311097 9.211237 -0.086303 4 8 0 1.182474 8.320958 4.470134 5 7 0 1.081520 11.278829 4.989414 6 7 0 2.355142 11.067816 5.378252 7 7 0 2.183436 13.004718 4.225262 8 7 0 -0.474354 7.323285 6.509524 9 7 0 3.564412 4.010996 12.041777 10 6 0 2.971829 12.129541 4.897522 11 6 0 1.001208 12.430693 4.301016 12 6 0 0.044771 10.309820 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252287 8.309440 4.388232 15 6 0 -1.246118 7.079323 3.480130 16 6 0 -1.420541 7.885669 5.816483 17 6 0 -2.169500 7.369019 8.064578 18 6 0 -0.874053 7.026979 7.792590 19 6 0 2.813713 4.524052 11.323206 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191040 6.312002 10.084738 22 6 0 0.701843 5.700222 10.942725 23 6 0 1.886966 5.155113 10.439301 24 6 0 2.162963 5.231841 9.071945 25 6 0 1.260655 5.843291 8.221568 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216700 9.193199 1.985004 28 6 0 1.305873 9.653694 0.684416 29 6 0 0.399083 10.549147 0.148835 30 6 0 -0.633364 11.001696 0.958255 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028186 12.281073 5.043846 33 1 0 0.073622 12.798906 3.895185 34 1 0 1.028596 7.882521 5.322468 35 1 0 -2.084129 8.959714 4.117373 36 1 0 -2.727607 7.220882 8.972587 37 1 0 -1.093615 6.747520 10.489833 38 1 0 0.493928 5.647126 12.001435 39 1 0 3.079432 4.810876 8.684738 40 1 0 1.467118 5.898050 7.163138 41 1 0 1.944568 8.498213 2.371689 42 1 0 0.505975 10.884643 -0.871749 43 1 0 -1.366776 11.708192 0.598866 44 1 0 -0.910061 10.827564 5.197702 45 1 0 0.190128 9.913121 6.237514 46 1 0 -0.388003 6.452606 3.714429 47 1 0 -2.155296 6.497312 3.620376 48 1 0 -1.183244 7.378020 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831677 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378440 3.429582 5.616913 3.004804 0.000000 6 N 6.182099 4.704836 5.771498 3.121708 1.348271 7 N 7.489334 4.542713 5.744249 4.795779 2.185598 8 N 2.551627 5.223433 7.404596 2.810611 4.514178 9 N 9.329667 12.577366 13.255325 9.032119 10.426983 10 C 7.350239 5.172889 5.813052 4.229629 2.074951 11 C 6.307631 3.321074 5.597256 4.117205 1.344296 12 C 3.965827 2.911060 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753691 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296264 17 C 1.712975 6.230184 9.481898 5.006190 5.942422 18 C 2.538971 6.267992 8.774573 4.116114 5.455300 19 C 8.173559 11.465566 12.345008 8.002626 9.420426 20 C 3.976234 7.543410 9.508922 4.793166 6.229243 21 C 4.690851 8.614018 10.868134 6.119331 7.228493 22 C 6.061819 9.833706 11.685734 6.999549 8.167430 23 C 6.750436 10.111320 11.288064 6.793367 8.237106 24 C 6.282526 9.221269 9.986544 5.628558 7.375815 25 C 4.970172 7.911082 9.025919 4.496466 6.326451 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731217 3.612043 2.345440 4.924648 4.942607 30 C 6.820054 2.344409 3.600930 4.776706 4.389519 31 C 5.518313 1.357313 4.053500 3.666056 3.355978 32 H 8.263877 6.222680 6.220186 4.910166 3.112923 33 H 6.232679 2.673546 5.807746 4.648885 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119534 10.555262 6.063908 6.844125 37 H 4.413466 8.614980 11.380537 6.625183 7.451079 38 H 6.757563 10.685104 12.732573 8.021469 9.012757 39 H 7.105232 9.670424 9.843002 5.803620 7.712424 40 H 4.909899 7.309910 8.015229 3.633699 5.816059 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498988 2.583733 5.963711 5.902531 43 H 7.251837 2.556107 4.497887 5.740971 5.045337 44 H 3.700205 2.319601 6.396022 3.345315 2.052662 45 H 3.617018 3.891644 6.706849 2.577472 2.053653 46 H 4.227990 4.804099 5.416711 2.555040 5.203607 47 H 3.541525 4.577847 6.407303 3.897240 5.934151 48 H 4.647026 3.727069 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675356 0.000000 9 N 9.780778 11.995500 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830619 0.000000 11 C 2.202501 1.316399 5.756771 11.720951 2.080831 12 C 2.435732 3.585620 3.288216 9.919188 3.463119 13 C 3.210724 4.413599 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135661 10.288714 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431939 8.090087 2.300827 7.744170 7.689349 18 C 5.708336 7.603120 1.376160 6.844831 7.014869 19 C 8.852887 11.076992 6.466732 1.158931 9.957805 20 C 6.183379 8.269089 2.455417 5.378751 7.478789 21 C 7.159038 9.206739 3.726274 4.819549 8.411582 22 C 7.906189 10.033697 4.865289 3.500815 9.112270 23 C 7.797017 10.015911 5.071484 2.586650 8.973901 24 C 6.909335 9.160151 4.230317 3.503487 8.102984 25 C 6.047976 8.252759 2.851620 4.822716 7.313983 26 C 3.660009 4.168026 4.416994 11.331585 4.287132 27 C 4.040343 4.525595 5.179529 11.554465 4.492810 28 C 5.013263 4.953491 6.521648 12.881408 5.162896 29 C 5.607315 5.082421 7.185224 13.935881 5.627316 30 C 5.335908 4.756028 6.661275 13.759930 5.457772 31 C 4.413719 4.287570 5.338181 12.519258 4.809557 32 H 2.093536 2.144024 6.855708 10.843445 1.077154 33 H 3.225135 2.145373 6.092411 12.481183 3.138843 34 H 3.450933 5.364179 1.995171 8.158933 4.689767 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317957 8.950318 3.339809 7.701481 8.554804 37 H 7.529087 9.441209 4.069134 5.620882 8.761731 38 H 8.758685 10.837779 5.823072 3.479429 9.931128 39 H 7.113841 9.371701 4.865506 3.484928 8.241204 40 H 5.540838 7.723273 2.495559 5.635667 6.799166 41 H 3.976286 4.878665 4.934907 10.782838 4.541106 42 H 6.520389 5.769585 8.253939 14.945240 6.396459 43 H 6.091411 5.237914 7.413481 14.645943 6.122048 44 H 3.279005 3.905812 3.767053 10.645556 4.105402 45 H 2.599795 4.192899 2.687523 8.939258 3.800784 46 H 5.620794 7.057154 2.928838 9.535605 6.701924 47 H 6.657603 7.844540 3.443105 10.479352 7.722727 48 H 5.898798 6.796931 4.135810 11.232174 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059627 4.642817 4.775274 3.903996 4.685480 18 C 6.701330 4.261535 4.243358 3.657515 4.328798 19 C 10.728993 8.843299 8.894510 8.885684 9.193775 20 C 7.539328 5.241582 5.256565 4.914256 5.440702 21 C 8.503604 6.289242 6.503703 6.129125 6.732223 22 C 9.460505 7.365737 7.566227 7.320383 7.834973 23 C 9.560187 7.552856 7.595951 7.511333 7.870761 24 C 8.714064 6.707604 6.562480 6.562980 6.804662 25 C 7.670197 5.508690 5.308919 5.204924 5.503901 26 C 3.274628 2.526941 1.516902 2.515738 3.005707 27 C 3.986441 3.631132 2.524537 3.557026 3.573422 28 C 4.569939 4.767812 3.792909 4.697815 4.577779 29 C 4.598192 5.104470 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703225 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827095 3.681034 4.707063 5.884523 34 H 4.661543 2.620550 1.920116 2.501497 3.035401 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929046 5.585198 5.825823 4.937392 5.690513 37 H 8.659573 6.449444 6.798032 6.300341 7.019209 38 H 10.274754 8.229347 8.528017 8.252154 8.814284 39 H 9.033141 7.165592 6.900381 7.033043 7.137520 40 H 7.147323 5.020267 4.586433 4.572752 4.724575 41 H 4.480694 3.884816 2.719075 3.784437 3.663654 42 H 5.421533 6.151422 5.412401 6.114782 6.040624 43 H 4.453680 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667079 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277352 6.743691 27 C 4.831656 7.194109 6.541546 10.561884 7.379019 28 C 6.074319 8.471408 7.885294 11.906748 8.755039 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909769 12.699387 9.051039 31 C 4.495733 6.774630 6.558644 11.440328 7.717162 32 H 7.043093 8.465483 7.693702 10.053690 7.990199 33 H 5.483046 7.204103 7.028727 11.452371 8.019249 34 H 2.498466 4.243898 3.233192 7.104563 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725004 2.720556 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755354 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968737 9.584197 13.946315 10.596233 43 H 6.468238 8.672350 8.596872 13.568339 9.808872 44 H 3.049299 4.665479 4.602085 9.545813 5.747067 45 H 2.623373 3.921539 3.446819 7.860631 4.308936 46 H 2.745621 4.789294 4.146993 8.477252 5.020539 47 H 2.700053 4.528908 4.396533 9.376481 5.559689 48 H 3.427317 5.715041 5.377687 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911971 6.700164 27 C 8.711413 9.628433 9.393111 8.173892 7.079446 28 C 10.088296 11.010345 10.757913 9.520401 8.445702 29 C 10.817754 11.836883 11.713372 10.535982 9.383838 30 C 10.270423 11.383235 11.420370 10.341308 9.107809 31 C 8.912946 10.044792 10.136569 9.106834 7.846116 32 H 8.879317 9.442930 9.191032 8.330445 7.694296 33 H 8.969979 10.022664 10.224541 9.403439 8.276909 34 H 5.160742 6.037921 5.861530 4.729849 3.552055 35 H 6.797324 8.060481 8.379222 7.515492 6.143622 36 H 2.914982 4.237332 5.264308 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296472 9.101416 8.733041 7.457232 6.460451 42 H 11.892833 12.903425 12.754392 11.557544 10.424643 43 H 10.976474 12.139617 12.262294 11.233666 9.970258 44 H 6.692564 7.867220 8.214282 7.467620 6.220832 45 H 5.283416 6.336354 6.570610 5.817256 4.652528 46 H 6.374904 7.348613 7.216847 6.058108 4.837731 47 H 6.758743 7.900341 8.039846 7.068832 5.767793 48 H 7.786845 8.873841 8.856170 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772238 6.334909 6.329211 33 H 3.348084 4.237516 4.660455 4.382063 3.515018 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105489 37 H 8.309214 9.146093 10.504741 11.118307 10.448006 38 H 10.029804 10.650161 12.032738 12.826650 12.324530 39 H 8.139333 8.219547 9.518589 10.628907 10.574008 40 H 5.883827 6.142783 7.490307 8.483740 8.304204 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359489 3.616191 4.721987 5.487679 5.324558 47 H 3.997925 4.616558 5.528318 5.915557 5.449095 48 H 2.664475 3.042592 3.799993 4.217543 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331269 5.207682 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756326 9.310278 8.046194 5.279224 5.197183 37 H 9.072856 9.301173 9.026134 5.700322 6.817857 38 H 10.971861 10.242475 10.818313 7.063389 8.931857 39 H 9.411377 8.364214 9.786896 4.994576 8.045871 40 H 7.099425 7.196766 7.761646 2.741986 5.591227 41 H 3.357700 5.078574 4.931271 3.150424 4.414838 42 H 3.376614 7.024973 5.155094 6.903201 5.941829 43 H 2.128704 7.013676 3.759006 6.533451 4.522015 44 H 2.962228 5.150014 2.559369 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252112 46 H 4.351667 7.432436 6.365634 2.576276 3.053653 47 H 4.501212 8.585662 6.689819 3.866922 2.513064 48 H 3.200022 7.616003 5.753001 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693498 2.452774 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843061 10.147170 7.398578 5.472365 42 H 10.990457 12.196721 13.897863 11.612052 9.505225 43 H 9.597240 11.068609 13.046736 11.520549 9.212945 44 H 5.528235 6.684841 8.665963 8.017232 5.814983 45 H 4.820992 5.454470 7.177311 6.353730 4.313731 46 H 5.806223 6.818428 8.372639 6.278723 3.955073 47 H 5.431138 6.955516 8.830819 7.476243 5.102172 48 H 6.719080 8.079682 9.865095 7.988509 5.618478 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380584 6.440123 6.187561 4.648968 4.321500 47 H 4.729873 6.819840 6.074912 4.773850 4.900834 48 H 3.322963 5.107480 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246216808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847946038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000005 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2814 840. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000001095 -0.000000217 2 9 0.000001254 0.000001526 0.000000519 3 9 0.000000546 0.000000445 0.000000239 4 8 -0.000000013 -0.000000145 -0.000000065 5 7 0.000001047 -0.000000120 0.000000616 6 7 0.000001415 -0.000000990 0.000000820 7 7 0.000001935 -0.000000711 0.000001235 8 7 -0.000000356 0.000000052 -0.000000356 9 7 -0.000002241 -0.000003128 -0.000000890 10 6 0.000001654 -0.000000940 0.000000902 11 6 0.000001969 0.000000159 0.000000901 12 6 0.000000736 0.000000101 0.000000410 13 6 0.000000315 0.000000424 0.000000131 14 6 0.000000003 0.000000974 -0.000000088 15 6 -0.000000596 0.000001213 -0.000000421 16 6 -0.000000694 0.000000908 -0.000000418 17 6 -0.000000589 0.000000509 -0.000000506 18 6 -0.000000969 -0.000000084 0.000000035 19 6 -0.000002232 -0.000002447 -0.000001031 20 6 -0.000001077 -0.000000665 -0.000000594 21 6 -0.000001205 -0.000000893 -0.000000635 22 6 -0.000001516 -0.000001531 -0.000000693 23 6 -0.000001651 -0.000001968 -0.000000727 24 6 -0.000001648 -0.000001684 -0.000000694 25 6 -0.000001353 -0.000001084 -0.000000525 26 6 0.000000598 0.000000753 0.000000238 27 6 0.000000451 0.000000434 0.000000205 28 6 0.000000697 0.000000734 0.000000313 29 6 0.000001136 0.000001270 0.000000500 30 6 0.000001315 0.000001529 0.000000600 31 6 0.000001039 0.000001280 0.000000432 32 1 0.000001714 -0.000001605 0.000001078 33 1 0.000002059 0.000000459 0.000001069 34 1 -0.000000286 -0.000000304 -0.000000082 35 1 0.000000264 0.000001423 0.000000015 36 1 -0.000000700 0.000000535 -0.000000492 37 1 -0.000001021 -0.000000609 -0.000000489 38 1 -0.000001595 -0.000001690 -0.000000699 39 1 -0.000001821 -0.000002004 -0.000000789 40 1 -0.000001236 -0.000000910 -0.000000633 41 1 0.000000119 0.000000013 0.000000065 42 1 0.000001336 0.000001464 0.000000585 43 1 0.000001659 0.000001957 0.000000709 44 1 0.000001069 0.000000638 0.000000509 45 1 0.000000622 -0.000000136 0.000000382 46 1 -0.000000850 0.000000745 -0.000000531 47 1 -0.000000844 0.000001583 -0.000000592 48 1 -0.000000394 0.000001430 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000056 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= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00177 0.00261 0.00351 0.00696 Eigenvalues --- 0.00860 0.01140 0.01377 0.01694 0.01759 Eigenvalues --- 0.01837 0.01878 0.01952 0.02112 0.02124 Eigenvalues --- 0.02183 0.02192 0.02221 0.02229 0.02237 Eigenvalues --- 0.02246 0.02256 0.02267 0.02280 0.02284 Eigenvalues --- 0.02301 0.02316 0.02318 0.02333 0.02418 Eigenvalues --- 0.02511 0.02612 0.02754 0.03757 0.04606 Eigenvalues --- 0.04928 0.05010 0.05379 0.05489 0.05599 Eigenvalues --- 0.05703 0.05987 0.06485 0.06746 0.07238 Eigenvalues --- 0.07612 0.08189 0.08305 0.09545 0.12793 Eigenvalues --- 0.15185 0.15595 0.15820 0.15920 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16028 0.16077 0.16239 0.16754 0.17231 Eigenvalues --- 0.19135 0.19545 0.21018 0.22044 0.22289 Eigenvalues --- 0.22773 0.23003 0.23091 0.23803 0.24251 Eigenvalues --- 0.24473 0.24621 0.24907 0.25002 0.25008 Eigenvalues --- 0.25621 0.25739 0.25951 0.26157 0.27855 Eigenvalues --- 0.29602 0.29781 0.30637 0.31224 0.32192 Eigenvalues --- 0.33589 0.34656 0.34697 0.34996 0.35043 Eigenvalues --- 0.35122 0.35204 0.35423 0.35850 0.35952 Eigenvalues --- 0.35993 0.36011 0.36023 0.36044 0.36194 Eigenvalues --- 0.36486 0.36503 0.36589 0.37176 0.38583 Eigenvalues --- 0.39217 0.40770 0.41683 0.42625 0.42920 Eigenvalues --- 0.43542 0.44318 0.46134 0.46557 0.47239 Eigenvalues --- 0.47310 0.47635 0.48019 0.48302 0.48488 Eigenvalues --- 0.48847 0.50205 0.51235 0.52716 0.52867 Eigenvalues --- 0.53293 0.53726 0.54895 0.56205 0.61347 Eigenvalues --- 0.64261 0.69329 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.31831726D-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= 1.34881053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86005 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88238 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-4.988159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900824 8.090798 6.693998 2 9 0 -1.723548 11.016875 3.033727 3 9 0 2.311047 9.211197 -0.086331 4 8 0 1.182457 8.320923 4.470116 5 7 0 1.081569 11.278799 4.989404 6 7 0 2.355197 11.067754 5.378204 7 7 0 2.183499 13.004679 4.225252 8 7 0 -0.474359 7.323309 6.509536 9 7 0 3.564445 4.011091 12.041805 10 6 0 2.971892 12.129475 4.897476 11 6 0 1.001261 12.430676 4.301027 12 6 0 0.044806 10.309808 5.235370 13 6 0 0.064245 9.133164 4.230339 14 6 0 -1.252303 8.309457 4.388241 15 6 0 -1.246173 7.079350 3.480125 16 6 0 -1.420552 7.885675 5.816488 17 6 0 -2.169533 7.368958 8.064561 18 6 0 -0.874071 7.026964 7.792591 19 6 0 2.813736 4.524127 11.323230 20 6 0 0.071471 6.388581 8.713493 21 6 0 -0.191123 6.311871 10.084722 22 6 0 0.701771 5.700114 10.942714 23 6 0 1.886978 5.155162 10.439318 24 6 0 2.163047 5.232022 9.071985 25 6 0 1.260727 5.843448 8.221602 26 6 0 0.183181 9.635525 2.803987 27 6 0 1.216674 9.193175 1.984989 28 6 0 1.305842 9.653673 0.684402 29 6 0 0.399067 10.549151 0.148837 30 6 0 -0.633361 11.001720 0.958271 31 6 0 -0.719147 10.539135 2.255754 32 1 0 4.028255 12.280983 5.043774 33 1 0 0.073671 12.798914 3.895228 34 1 0 1.028586 7.882501 5.322458 35 1 0 -2.084135 8.959752 4.117397 36 1 0 -2.727652 7.220798 8.972559 37 1 0 -1.093768 6.747260 10.489800 38 1 0 0.493797 5.646913 12.001408 39 1 0 3.079580 4.811179 8.684797 40 1 0 1.467248 5.898308 7.163188 41 1 0 1.944529 8.498169 2.371662 42 1 0 0.505954 10.884649 -0.871747 43 1 0 -1.366759 11.708234 0.598894 44 1 0 -0.910017 10.827569 5.197721 45 1 0 0.190170 9.913104 6.237515 46 1 0 -0.388063 6.452617 3.714399 47 1 0 -2.155357 6.497352 3.620385 48 1 0 -1.183318 7.378057 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831717 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655297 4.216188 4.777814 0.000000 5 N 5.378517 3.429571 5.616910 3.004808 0.000000 6 N 6.182179 4.704820 5.771473 3.121702 1.348271 7 N 7.489410 4.542699 5.744260 4.795791 2.185598 8 N 2.551626 5.223424 7.404598 2.810606 4.514157 9 N 9.329670 12.577335 13.255331 9.032109 10.426918 10 C 7.350320 5.172871 5.813037 4.229632 2.074951 11 C 6.307703 3.321065 5.597276 4.117220 1.344297 12 C 3.965897 2.911058 5.887554 2.415684 1.440250 13 C 3.993467 2.859450 4.867016 1.402722 2.492966 14 C 2.842877 3.063804 5.790716 2.436164 3.824310 15 C 3.753648 3.991399 5.469752 2.901694 5.033058 16 C 1.733004 4.199998 7.108102 2.962738 4.296274 17 C 1.712975 6.230208 9.481903 5.006207 5.942484 18 C 2.538971 6.267997 8.774580 4.116124 5.455317 19 C 8.173562 11.465539 12.345015 8.002618 9.420368 20 C 3.976235 7.543404 9.508930 4.793170 6.229235 21 C 4.690850 8.614054 10.868177 6.119380 7.228581 22 C 6.061819 9.833728 11.685774 6.999588 8.167489 23 C 6.750440 10.111299 11.288071 6.793362 8.237061 24 C 6.282531 9.221209 9.986515 5.628504 7.375674 25 C 4.970178 7.911024 9.025888 4.496405 6.326314 26 C 5.198986 2.365698 3.614112 2.345787 2.878106 27 C 6.351676 3.615334 2.342722 2.633980 3.659862 28 C 7.500257 4.068766 1.341734 4.015355 4.606992 29 C 7.731230 3.612043 2.345441 4.924647 4.942599 30 C 6.820075 2.344409 3.600930 4.776706 4.389509 31 C 5.518339 1.357313 4.053500 3.666055 3.355968 32 H 8.263960 6.222660 6.220158 4.910166 3.112923 33 H 6.232743 2.673545 5.807786 4.648904 2.126929 34 H 4.167106 4.757819 5.715342 0.970761 3.413000 35 H 2.839178 2.352896 6.087050 3.347109 4.019957 36 H 2.445144 7.119562 10.555267 6.063928 6.844199 37 H 4.413464 8.615061 11.380610 6.625271 7.451261 38 H 6.757561 10.685150 12.732633 8.021530 9.012869 39 H 7.105238 9.670331 9.842941 5.803526 7.712204 40 H 4.909909 7.309813 8.015158 3.633567 5.815821 41 H 6.505843 4.498556 2.585435 2.239571 3.915250 42 H 8.755126 4.498987 2.583734 5.963711 5.902523 43 H 7.251861 2.556108 4.497887 5.740971 5.045325 44 H 3.700280 2.319600 6.396024 3.345315 2.052661 45 H 3.617101 3.891643 6.706848 2.577474 2.053654 46 H 4.227956 4.804091 5.416688 2.555036 5.203603 47 H 3.541453 4.577851 6.407297 3.897237 5.934150 48 H 4.646985 3.727060 4.682898 3.259820 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827750 6.675337 0.000000 9 N 9.780713 11.995421 7.608464 0.000000 10 C 1.318584 1.356256 6.129814 10.830546 0.000000 11 C 2.202501 1.316399 5.756750 11.720877 2.080831 12 C 2.435732 3.585620 3.288192 9.919135 3.463119 13 C 3.210716 4.413603 2.959799 9.975271 4.228164 14 C 4.647826 5.820344 2.465275 10.012695 5.718014 15 C 5.699117 6.886754 3.135689 10.288762 6.730878 16 C 4.957217 6.459522 1.300712 8.866632 6.176406 17 C 6.432013 8.090150 2.300826 7.744175 7.689422 18 C 5.708363 7.603138 1.376161 6.844833 7.014894 19 C 8.852832 11.076924 6.466733 1.158931 9.957743 20 C 6.183382 8.269082 2.455417 5.378753 7.478790 21 C 7.159153 9.206839 3.726283 4.819548 8.411701 22 C 7.906273 10.033767 4.865297 3.500815 9.112357 23 C 7.796977 10.015860 5.071485 2.586650 8.973857 24 C 6.909175 9.159990 4.230311 3.503488 8.102815 25 C 6.047822 8.252609 2.851611 4.822717 7.313825 26 C 3.659990 4.168028 4.416990 11.331570 4.287119 27 C 4.040321 4.525604 5.179528 11.554461 4.492798 28 C 5.013237 4.953498 6.521649 12.881406 5.162878 29 C 5.607288 5.082418 7.185223 13.935872 5.627293 30 C 5.335883 4.756018 6.661271 13.759912 5.457748 31 C 4.413697 4.287562 5.338175 12.519237 4.809537 32 H 2.093536 2.144024 6.855693 10.843370 1.077154 33 H 3.225135 2.145373 6.092388 12.481107 3.138843 34 H 3.450918 5.364176 1.995168 8.158923 4.689759 35 H 5.073556 5.880966 3.315366 10.917506 6.018228 36 H 7.318047 8.950397 3.339809 7.701491 8.554894 37 H 7.529305 9.441415 4.069152 5.620879 8.761959 38 H 8.758833 10.837915 5.823082 3.479428 9.931285 39 H 7.113579 9.371443 4.865495 3.484930 8.240926 40 H 5.540559 7.723017 2.495542 5.635665 6.798886 41 H 3.976269 4.878682 4.934908 10.782841 4.541101 42 H 6.520361 5.769582 8.253938 14.945233 6.396434 43 H 6.091386 5.237898 7.413477 14.645921 6.122021 44 H 3.279007 3.905808 3.767028 10.645500 4.105402 45 H 2.599802 4.192898 2.687496 8.939198 3.800787 46 H 5.620784 7.057154 2.928880 9.535673 6.701917 47 H 6.657597 7.844542 3.443131 10.479406 7.722723 48 H 5.898790 6.796934 4.135837 11.232228 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428788 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861871 3.896585 2.549150 1.529012 0.000000 16 C 5.368319 2.891608 2.505339 1.499263 2.477733 17 C 7.059682 4.642867 4.775295 3.903995 4.685459 18 C 6.701342 4.261546 4.243365 3.657519 4.328806 19 C 10.728929 8.843252 8.894494 8.885689 9.193820 20 C 7.539316 5.241571 5.256563 4.914260 5.440725 21 C 8.503687 6.289307 6.503746 6.129140 6.732226 22 C 9.460559 7.365776 7.566258 7.320396 7.834987 23 C 9.560137 7.552817 7.595939 7.511339 7.870801 24 C 8.713920 6.707492 6.562424 6.562978 6.804726 25 C 7.670059 5.508577 5.308859 5.204919 5.503963 26 C 3.274638 2.526940 1.516902 2.515737 3.005702 27 C 3.986459 3.631132 2.524537 3.557024 3.573416 28 C 4.569955 4.767812 3.792909 4.697813 4.577771 29 C 4.598202 5.104469 4.333103 5.071074 5.083681 30 C 3.985966 4.385457 3.832047 4.404096 4.703219 31 C 3.274275 3.084530 2.547438 3.131009 3.707688 32 H 3.120380 4.448607 5.126775 6.639807 7.571102 33 H 1.077356 2.827094 3.681048 4.707068 5.884531 34 H 4.661541 2.620539 1.920114 2.501502 3.035420 35 H 4.647656 2.757699 2.158324 1.090038 2.155042 36 H 7.929113 5.585256 5.825846 4.937389 5.690485 37 H 8.659750 6.449584 6.798116 6.300366 7.019192 38 H 10.274864 8.229426 8.528070 8.252171 8.814286 39 H 9.032917 7.165425 6.900290 7.033033 7.137602 40 H 7.147094 5.020075 4.586319 4.572738 4.724666 41 H 4.480717 3.884818 2.719075 3.784434 3.663648 42 H 5.421542 6.151421 5.412401 6.114781 6.040616 43 H 4.453677 5.044306 4.676126 5.091555 5.453678 44 H 2.650848 1.086822 2.180831 2.667078 4.136700 45 H 3.278113 1.087565 2.157063 2.841166 4.206714 46 H 6.165351 4.168771 2.766967 2.156115 1.088133 47 H 6.755135 4.688680 3.499454 2.165372 1.088582 48 H 5.812258 4.236028 2.803396 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222837 1.367169 0.000000 19 C 7.717085 6.598860 5.685906 0.000000 20 C 3.586093 2.530683 1.466167 4.219826 0.000000 21 C 4.712343 3.018707 2.496326 3.709326 1.398253 22 C 5.963147 4.394678 3.763919 2.447067 2.416752 23 C 6.306030 5.195734 4.258193 1.427720 2.792107 24 C 5.521078 4.934840 3.752699 2.447982 2.416781 25 C 4.140595 3.757463 2.478331 3.711137 1.397661 26 C 3.835245 6.192433 5.727874 10.277339 6.743692 27 C 4.831656 7.194120 6.541553 10.561882 7.379024 28 C 6.074319 8.471417 7.885300 11.906747 8.755044 29 C 6.521303 8.908985 8.511971 12.922793 9.527381 30 C 5.825091 8.127493 7.909775 12.699372 9.051039 31 C 4.495736 6.774649 6.558650 11.440310 7.717160 32 H 7.043105 8.465561 7.693732 10.053628 7.990205 33 H 5.483052 7.204146 7.028730 11.452303 8.019230 34 H 2.498471 4.243916 3.233203 7.104554 3.827138 35 H 2.116812 4.256527 4.325155 9.776908 5.690488 36 H 3.480137 1.076062 2.205824 6.595807 2.931688 37 H 4.821060 2.724989 2.720559 4.572254 2.154460 38 H 6.850549 5.055446 4.635704 2.665087 3.396883 39 H 6.158807 5.871977 4.619209 2.667283 3.396724 40 H 3.755346 4.025104 2.674283 4.583377 2.142896 41 H 4.854457 7.114051 6.284538 9.832553 6.941003 42 H 7.578771 9.968747 9.584203 13.946309 10.596236 43 H 6.468241 8.672367 8.596877 13.568320 9.808870 44 H 3.049305 4.665527 4.602090 9.545762 5.747051 45 H 2.623387 3.921604 3.446835 7.860576 4.308923 46 H 2.745627 4.789282 4.147014 8.477316 5.020578 47 H 2.700046 4.528863 4.396531 9.376530 5.559707 48 H 3.427316 5.715020 5.377697 10.154650 6.478384 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408008 2.781623 2.405035 1.382451 0.000000 26 C 8.012233 9.055124 9.015257 7.911921 6.700113 27 C 8.711457 9.628470 9.393111 8.173852 7.079403 28 C 10.088338 11.010381 10.757914 9.520364 8.445664 29 C 10.817795 11.836916 11.713369 10.535940 9.383797 30 C 10.270461 11.383264 11.420359 10.341260 9.107762 31 C 8.912985 10.044819 10.136556 9.106782 7.846064 32 H 8.879449 9.443031 9.190990 8.330266 7.694132 33 H 8.970044 10.022701 10.224487 9.403305 8.276782 34 H 5.160787 6.037955 5.861525 4.729798 3.551994 35 H 6.797333 8.060487 8.379220 7.515481 6.143610 36 H 2.914968 4.237326 5.264318 5.280534 4.285813 37 H 1.080935 2.127346 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138124 1.079769 41 H 8.296518 9.101456 8.733046 7.457197 6.460413 42 H 11.892873 12.903458 12.754389 11.557506 10.424605 43 H 10.976511 12.139643 12.262280 11.233615 9.970210 44 H 6.692617 7.867249 8.214239 7.467515 6.220728 45 H 5.283490 6.336396 6.570565 5.817128 4.652397 46 H 6.374920 7.348641 7.216906 6.058195 4.837817 47 H 6.758719 7.900334 8.039888 7.068918 5.767878 48 H 7.786854 8.873861 8.856215 7.736240 6.466054 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176841 5.176458 5.772210 6.334876 6.329179 33 H 3.348108 4.237549 4.660492 4.382096 3.515042 34 H 3.182845 3.590535 4.972473 5.854372 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031682 36 H 7.235685 8.262815 9.533179 9.935411 9.105506 37 H 8.309296 9.146171 10.504817 11.118383 10.448084 38 H 10.029858 10.650219 12.032795 12.826705 12.324582 39 H 8.139249 8.219473 9.518520 10.628833 10.573927 40 H 5.883728 6.142693 7.490226 8.483660 8.304118 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185177 5.163149 5.223260 4.252035 45 H 3.444737 4.433506 5.670016 6.125373 5.452862 46 H 3.359476 3.616172 4.721966 5.487659 5.324543 47 H 3.997924 4.616554 5.528314 5.915556 5.449096 48 H 2.664474 3.042594 3.799992 4.217537 3.951576 31 32 33 34 35 31 C 0.000000 32 H 5.774506 0.000000 33 H 2.902247 4.150439 0.000000 34 H 4.417799 5.331259 5.207683 0.000000 35 H 2.797026 7.017839 4.409609 3.507374 0.000000 36 H 7.756347 9.310377 8.046246 5.279244 5.197179 37 H 9.072936 9.301420 9.026284 5.700402 6.817878 38 H 10.971911 10.242654 10.818400 7.063443 8.931867 39 H 9.411291 8.363911 9.786693 4.994489 8.045853 40 H 7.099332 7.196473 7.761442 2.741849 5.591208 41 H 3.357700 5.078561 4.931305 3.150428 4.414837 42 H 3.376613 7.024937 5.155126 6.903203 5.941831 43 H 2.128704 7.013643 3.759021 6.533450 4.522018 44 H 2.962228 5.150014 2.559361 3.528054 2.456500 45 H 4.131971 4.665058 3.718572 2.379835 3.252113 46 H 4.351654 7.432426 6.365641 2.576299 3.053653 47 H 4.501213 8.585656 6.689827 3.866935 2.513067 48 H 3.200015 7.615996 5.753012 3.671887 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.279437 0.000000 38 H 4.693482 2.452771 0.000000 39 H 6.293887 4.941991 4.287730 0.000000 40 H 4.756048 4.283207 4.941576 2.469161 0.000000 41 H 8.187356 8.843138 10.147231 7.398508 5.472276 42 H 10.990468 12.196796 13.897919 11.611982 9.505150 43 H 9.597259 11.068686 13.046785 11.520466 9.212861 44 H 5.528291 6.684967 8.666028 8.017078 5.814815 45 H 4.821065 5.454631 7.177398 6.353543 4.313512 46 H 5.806206 6.818422 8.372655 6.278831 3.955197 47 H 5.431084 6.955450 8.830788 7.476364 5.102311 48 H 6.719052 8.079675 9.865105 7.988590 5.618561 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643399 6.232710 4.704614 0.000000 45 H 4.474889 7.182285 6.118870 1.768567 0.000000 46 H 3.380564 6.440102 6.187547 4.648966 4.321508 47 H 4.729867 6.819839 6.074915 4.773850 4.900839 48 H 3.322969 5.107473 4.707060 4.427740 4.771780 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392844 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244888669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846617956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000029 -0.000034 0.000043 Rot= 1.000000 0.000001 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2398 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 0.000001293 -0.000000195 2 9 0.000001203 0.000001513 0.000000562 3 9 0.000000528 0.000000457 0.000000242 4 8 0.000000115 -0.000000174 0.000000123 5 7 0.000000980 -0.000000257 0.000000932 6 7 0.000001111 -0.000000763 0.000000659 7 7 0.000002432 -0.000000466 0.000001202 8 7 -0.000000733 0.000000142 -0.000000440 9 7 -0.000002553 -0.000002933 -0.000001166 10 6 0.000001663 -0.000000947 0.000000880 11 6 0.000001750 -0.000000492 0.000001047 12 6 0.000001017 0.000000115 0.000000321 13 6 0.000000105 0.000000726 0.000000190 14 6 0.000000187 0.000001000 -0.000000175 15 6 -0.000000623 0.000001192 -0.000000301 16 6 -0.000000264 0.000000447 0.000000105 17 6 -0.000000793 0.000000563 -0.000000385 18 6 -0.000000631 0.000000061 -0.000000832 19 6 -0.000001633 -0.000002852 -0.000000540 20 6 -0.000001086 -0.000000680 -0.000000392 21 6 -0.000001182 -0.000000906 -0.000000509 22 6 -0.000001557 -0.000001420 -0.000000764 23 6 -0.000001880 -0.000001851 -0.000000661 24 6 -0.000001777 -0.000001667 -0.000000902 25 6 -0.000001226 -0.000001166 -0.000000762 26 6 0.000000748 0.000000548 0.000000234 27 6 0.000000490 0.000000340 0.000000285 28 6 0.000000596 0.000000838 0.000000246 29 6 0.000001280 0.000001197 0.000000440 30 6 0.000001303 0.000001498 0.000000627 31 6 0.000000942 0.000001407 0.000000385 32 1 0.000001763 -0.000001563 0.000001079 33 1 0.000001959 0.000000653 0.000000965 34 1 -0.000000298 -0.000000297 -0.000000251 35 1 0.000000166 0.000001457 -0.000000018 36 1 -0.000000732 0.000000479 -0.000000366 37 1 -0.000001020 -0.000000508 -0.000000493 38 1 -0.000001549 -0.000001670 -0.000000652 39 1 -0.000001762 -0.000002089 -0.000000781 40 1 -0.000001306 -0.000000946 -0.000000547 41 1 0.000000103 0.000000077 0.000000102 42 1 0.000001349 0.000001460 0.000000600 43 1 0.000001618 0.000001978 0.000000719 44 1 0.000001016 0.000000663 0.000000493 45 1 0.000000621 -0.000000178 0.000000251 46 1 -0.000000905 0.000000771 -0.000000561 47 1 -0.000000858 0.000001569 -0.000000610 48 1 -0.000000333 0.000001381 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002933 RMS 0.000001044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000081 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= -4.55D-13 DEPred=-4.99D-11 R= 9.12D-03 Trust test= 9.12D-03 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00212 0.00257 0.00341 0.00683 Eigenvalues --- 0.00848 0.01133 0.01363 0.01695 0.01747 Eigenvalues --- 0.01831 0.01869 0.01951 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02222 0.02229 0.02239 Eigenvalues --- 0.02243 0.02256 0.02267 0.02280 0.02284 Eigenvalues --- 0.02301 0.02316 0.02317 0.02332 0.02419 Eigenvalues --- 0.02511 0.02612 0.02752 0.03750 0.04609 Eigenvalues --- 0.04833 0.05010 0.05375 0.05465 0.05594 Eigenvalues --- 0.05702 0.05988 0.06470 0.06742 0.07171 Eigenvalues --- 0.07617 0.08180 0.08283 0.09539 0.12780 Eigenvalues --- 0.15064 0.15559 0.15815 0.15918 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16029 0.16080 0.16217 0.16729 0.17228 Eigenvalues --- 0.19082 0.19563 0.20894 0.22046 0.22256 Eigenvalues --- 0.22799 0.22942 0.23071 0.23777 0.24234 Eigenvalues --- 0.24421 0.24615 0.24880 0.24995 0.25005 Eigenvalues --- 0.25611 0.25636 0.25936 0.26216 0.27854 Eigenvalues --- 0.29565 0.29786 0.30625 0.31226 0.32181 Eigenvalues --- 0.33604 0.34616 0.34693 0.34995 0.35042 Eigenvalues --- 0.35125 0.35199 0.35422 0.35849 0.35951 Eigenvalues --- 0.35991 0.36013 0.36024 0.36036 0.36191 Eigenvalues --- 0.36479 0.36504 0.36575 0.37163 0.38536 Eigenvalues --- 0.39200 0.40744 0.41738 0.42613 0.42920 Eigenvalues --- 0.43520 0.44273 0.46127 0.46383 0.47140 Eigenvalues --- 0.47275 0.47623 0.48024 0.48287 0.48480 Eigenvalues --- 0.48834 0.50174 0.51046 0.52526 0.52868 Eigenvalues --- 0.53205 0.53731 0.54913 0.56197 0.61326 Eigenvalues --- 0.64323 0.69257 1.29054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.91727328D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42489 0.57511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 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D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 -0.00000 0.00000 0.00000 -3.13371 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 -0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.729151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090843 6.694012 2 9 0 -1.723567 11.016852 3.033706 3 9 0 2.311076 9.211216 -0.086314 4 8 0 1.182468 8.320949 4.470130 5 7 0 1.081538 11.278821 4.989410 6 7 0 2.355161 11.067797 5.378241 7 7 0 2.183465 13.004701 4.225253 8 7 0 -0.474356 7.323296 6.509530 9 7 0 3.564424 4.011024 12.041782 10 6 0 2.971854 12.129518 4.897508 11 6 0 1.001233 12.430686 4.301012 12 6 0 0.044783 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252293 8.309449 4.388238 15 6 0 -1.246138 7.079334 3.480132 16 6 0 -1.420545 7.885676 5.816488 17 6 0 -2.169511 7.369002 8.064575 18 6 0 -0.874060 7.026976 7.792592 19 6 0 2.813722 4.524074 11.323211 20 6 0 0.071478 6.388579 8.713490 21 6 0 -0.191076 6.311939 10.084731 22 6 0 0.701810 5.700166 10.942718 23 6 0 1.886971 5.155127 10.439306 24 6 0 2.162999 5.231919 9.071959 25 6 0 1.260687 5.843361 8.221582 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216689 9.193189 1.984999 28 6 0 1.305860 9.653682 0.684410 29 6 0 0.399075 10.549143 0.148834 30 6 0 -0.633365 11.001701 0.958258 31 6 0 -0.719154 10.539122 2.255743 32 1 0 4.028212 12.281041 5.043826 33 1 0 0.073647 12.798906 3.895186 34 1 0 1.028591 7.882517 5.322466 35 1 0 -2.084132 8.959730 4.117383 36 1 0 -2.727622 7.220859 8.972581 37 1 0 -1.093682 6.747400 10.489820 38 1 0 0.493869 5.647020 12.001421 39 1 0 3.079497 4.811009 8.684760 40 1 0 1.467176 5.898168 7.163159 41 1 0 1.944552 8.498196 2.371681 42 1 0 0.505965 10.884637 -0.871751 43 1 0 -1.366772 11.708202 0.598872 44 1 0 -0.910046 10.827571 5.197707 45 1 0 0.190142 9.913120 6.237514 46 1 0 -0.388025 6.452611 3.714425 47 1 0 -2.155318 6.497328 3.620384 48 1 0 -1.183269 7.378032 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831692 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655286 4.216188 4.777815 0.000000 5 N 5.378467 3.429580 5.616914 3.004803 0.000000 6 N 6.182124 4.704834 5.771499 3.121706 1.348271 7 N 7.489361 4.542711 5.744251 4.795778 2.185598 8 N 2.551627 5.223431 7.404595 2.810610 4.514172 9 N 9.329669 12.577358 13.255323 9.032115 10.426963 10 C 7.350266 5.172887 5.813053 4.229628 2.074952 11 C 6.307658 3.321072 5.597258 4.117205 1.344296 12 C 3.965851 2.911060 5.887555 2.415682 1.440250 13 C 3.993448 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790716 2.436165 3.824311 15 C 3.753676 3.991401 5.469756 2.901694 5.033059 16 C 1.733004 4.199995 7.108102 2.962738 4.296268 17 C 1.712975 6.230194 9.481899 5.006196 5.942445 18 C 2.538971 6.267996 8.774574 4.116118 5.455308 19 C 8.173561 11.465559 12.345007 8.002623 9.420409 20 C 3.976234 7.543411 9.508924 4.793168 6.229243 21 C 4.690851 8.614040 10.868152 6.119353 7.228538 22 C 6.061819 9.833721 11.685750 6.999566 8.167464 23 C 6.750438 10.111315 11.288064 6.793365 8.237093 24 C 6.282529 9.221245 9.986526 5.628533 7.375757 25 C 4.970175 7.911058 9.025901 4.496438 6.326394 26 C 5.198972 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633980 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924648 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389519 31 C 5.518322 1.357313 4.053500 3.666056 3.355977 32 H 8.263904 6.222678 6.220186 4.910164 3.112924 33 H 6.232706 2.673545 5.807750 4.648886 2.126930 34 H 4.167094 4.757820 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087049 3.347110 4.019961 36 H 2.445146 7.119545 10.555263 6.063915 6.844152 37 H 4.413465 8.615022 11.380570 6.625223 7.451166 38 H 6.757563 10.685131 12.732599 8.021497 9.012815 39 H 7.105235 9.670384 9.842969 5.803577 7.712331 40 H 4.909903 7.309866 8.015192 3.633639 5.815954 41 H 6.505839 4.498556 2.585435 2.239571 3.915249 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251846 2.556107 4.497887 5.740971 5.045336 44 H 3.700232 2.319600 6.396022 3.345315 2.052662 45 H 3.617045 3.891644 6.706849 2.577473 2.053653 46 H 4.227977 4.804097 5.416702 2.555039 5.203605 47 H 3.541501 4.577848 6.407298 3.897239 5.934151 48 H 4.647013 3.727068 4.682894 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675350 0.000000 9 N 9.780755 11.995475 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830593 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435732 3.585620 3.288210 9.919173 3.463119 13 C 3.210724 4.413598 2.959806 9.975284 4.228166 14 C 4.647830 5.820343 2.465272 10.012691 5.718016 15 C 5.699123 6.886752 3.135668 10.288726 6.730881 16 C 4.957209 6.459515 1.300712 8.866631 6.176398 17 C 6.431962 8.090111 2.300827 7.744173 7.689373 18 C 5.708345 7.603128 1.376160 6.844832 7.014877 19 C 8.852867 11.076970 6.466732 1.158931 9.957783 20 C 6.183380 8.269089 2.455417 5.378752 7.478789 21 C 7.159089 9.206790 3.726278 4.819549 8.411637 22 C 7.906228 10.033736 4.865293 3.500815 9.112312 23 C 7.797002 10.015896 5.071485 2.586650 8.973885 24 C 6.909267 9.160083 4.230313 3.503487 8.102911 25 C 6.047909 8.252694 2.851615 4.822717 7.313914 26 C 3.660008 4.168026 4.416993 11.331580 4.287131 27 C 4.040342 4.525596 5.179528 11.554462 4.492810 28 C 5.013263 4.953492 6.521648 12.881405 5.162896 29 C 5.607314 5.082421 7.185223 13.935877 5.627316 30 C 5.335907 4.756027 6.661274 13.759924 5.457771 31 C 4.413717 4.287568 5.338180 12.519252 4.809555 32 H 2.093536 2.144024 6.855702 10.843416 1.077154 33 H 3.225135 2.145373 6.092406 12.481163 3.138842 34 H 3.450929 5.364176 1.995169 8.158929 4.689763 35 H 5.073562 5.880970 3.315367 10.917508 6.018234 36 H 7.317985 8.950348 3.339809 7.701486 8.554834 37 H 7.529183 9.441309 4.069143 5.620881 8.761834 38 H 8.758753 10.837850 5.823077 3.479429 9.931202 39 H 7.113729 9.371589 4.865500 3.484929 8.241083 40 H 5.540714 7.723158 2.495550 5.635666 6.799040 41 H 3.976286 4.878667 4.934907 10.782836 4.541106 42 H 6.520389 5.769586 8.253938 14.945236 6.396459 43 H 6.091409 5.237912 7.413480 14.645936 6.122046 44 H 3.279005 3.905812 3.767048 10.645542 4.105402 45 H 2.599796 4.192899 2.687516 8.939243 3.800784 46 H 5.620792 7.057151 2.928849 9.535622 6.701921 47 H 6.657602 7.844539 3.443112 10.479366 7.722726 48 H 5.898798 6.796930 4.135817 11.232187 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059650 4.642836 4.775282 3.903996 4.685471 18 C 6.701338 4.261542 4.243362 3.657517 4.328798 19 C 10.728975 8.843287 8.894505 8.885685 9.193786 20 C 7.539328 5.241582 5.256565 4.914257 5.440706 21 C 8.503650 6.289277 6.503725 6.129132 6.732219 22 C 9.460540 7.365762 7.566243 7.320389 7.834972 23 C 9.560174 7.552846 7.595948 7.511334 7.870771 24 C 8.714005 6.707560 6.562456 6.562977 6.804682 25 C 7.670139 5.508644 5.308893 5.204920 5.503921 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986442 3.631132 2.524537 3.557025 3.573418 28 C 4.569940 4.767813 3.792909 4.697813 4.577774 29 C 4.598193 5.104471 4.333103 5.071074 5.083684 30 C 3.985964 4.385459 3.832047 4.404095 4.703222 31 C 3.274273 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661540 2.620547 1.920115 2.501497 3.035406 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929074 5.585220 5.825831 4.937391 5.690502 37 H 8.659662 6.449513 6.798072 6.300354 7.019198 38 H 10.274816 8.229391 8.528044 8.252162 8.814279 39 H 9.033046 7.165524 6.900341 7.033036 7.137546 40 H 7.147221 5.020185 4.586381 4.572743 4.724607 41 H 4.480696 3.884817 2.719075 3.784435 3.663651 42 H 5.421534 6.151422 5.412401 6.114781 6.040619 43 H 4.453680 5.044308 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727870 10.277347 6.743692 27 C 4.831656 7.194112 6.541548 10.561882 7.379020 28 C 6.074319 8.471411 7.885296 11.906746 8.755040 29 C 6.521302 8.908978 8.511967 12.922797 9.527379 30 C 5.825089 8.127484 7.909772 12.699382 9.051040 31 C 4.495734 6.774638 6.558648 11.440323 7.717163 32 H 7.043096 8.465508 7.693711 10.053666 7.990200 33 H 5.483051 7.204125 7.028734 11.452354 8.019249 34 H 2.498467 4.243904 3.233196 7.104560 3.827135 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480137 1.076062 2.205823 6.595802 2.931685 37 H 4.821052 2.724997 2.720557 4.572256 2.154460 38 H 6.850545 5.055450 4.635704 2.665088 3.396883 39 H 6.158810 5.871971 4.619209 2.667282 3.396724 40 H 3.755349 4.025096 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284532 9.832547 6.940997 42 H 7.578770 9.968740 9.584199 13.946311 10.596234 43 H 6.468239 8.672357 8.596875 13.568333 9.808873 44 H 3.049303 4.665500 4.602092 9.545801 5.747066 45 H 2.623377 3.921562 3.446828 7.860617 4.308936 46 H 2.745622 4.789287 4.146996 8.477267 5.020547 47 H 2.700050 4.528891 4.396530 9.376493 5.559692 48 H 3.427316 5.715033 5.377689 10.154612 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012212 9.055108 9.015263 7.911948 6.700140 27 C 8.711432 9.628449 9.393110 8.173871 7.079424 28 C 10.088314 11.010361 10.757912 9.520381 8.445682 29 C 10.817774 11.836898 11.713370 10.535961 9.383817 30 C 10.270443 11.383251 11.420367 10.341286 9.107787 31 C 8.912967 10.044808 10.136566 9.106812 7.846093 32 H 8.879374 9.442976 9.191015 8.330366 7.694222 33 H 8.970021 10.022694 10.224529 9.403386 8.276858 34 H 5.160763 6.037936 5.861528 4.729826 3.552027 35 H 6.797330 8.060486 8.379222 7.515486 6.143616 36 H 2.914975 4.237329 5.264314 5.280525 4.285804 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296491 9.101431 8.733040 7.457212 6.460430 42 H 11.892852 12.903440 12.754390 11.557524 10.424624 43 H 10.976495 12.139633 12.262290 11.233644 9.970236 44 H 6.692597 7.867243 8.214273 7.467581 6.220792 45 H 5.283456 6.336382 6.570599 5.817207 4.652476 46 H 6.374902 7.348615 7.216861 6.058134 4.837758 47 H 6.758727 7.900331 8.039856 7.068861 5.767823 48 H 7.786844 8.873843 8.856181 7.736194 6.466012 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772238 6.334908 6.329209 33 H 3.348085 4.237518 4.660458 4.382066 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.705999 3.936620 4.874311 4.943878 4.031680 36 H 7.235673 8.262807 9.533172 9.935403 9.105496 37 H 8.309254 9.146129 10.504777 11.118344 10.448045 38 H 10.029831 10.650187 12.032764 12.826676 12.324557 39 H 8.139294 8.219510 9.518554 10.628870 10.573970 40 H 5.883781 6.142739 7.490266 8.483700 8.304162 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721979 5.487672 5.324553 47 H 3.997924 4.616555 5.528314 5.915555 5.449094 48 H 2.664474 3.042590 3.799990 4.217539 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417799 5.331265 5.207680 0.000000 35 H 2.797024 7.017845 4.409610 3.507372 0.000000 36 H 7.756334 9.310309 8.046220 5.279230 5.197182 37 H 9.072896 9.301282 9.026216 5.700358 6.817870 38 H 10.971888 10.242555 10.818369 7.063414 8.931864 39 H 9.411338 8.364081 9.786811 4.994537 8.045861 40 H 7.099381 7.196634 7.761556 2.741924 5.591216 41 H 3.357700 5.078574 4.931274 3.150425 4.414837 42 H 3.376614 7.024971 5.155096 6.903201 5.941828 43 H 2.128704 7.013673 3.759007 6.533450 4.522016 44 H 2.962227 5.150014 2.559370 3.528062 2.456504 45 H 4.131972 4.665054 3.718579 2.379845 3.252112 46 H 4.351663 7.432433 6.365633 2.576282 3.053653 47 H 4.501212 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753000 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843095 10.147196 7.398542 5.472321 42 H 10.990461 12.196758 13.897890 11.612017 9.505187 43 H 9.597248 11.068649 13.046764 11.520511 9.212905 44 H 5.528258 6.684907 8.666003 8.017170 5.814912 45 H 4.821017 5.454548 7.177359 6.353655 4.313638 46 H 5.806214 6.818418 8.372635 6.278758 3.955116 47 H 5.431118 6.955484 8.830798 7.476287 5.102226 48 H 6.719070 8.079676 9.865093 7.988533 5.618505 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380576 6.440115 6.187557 4.648969 4.321502 47 H 4.729870 6.819837 6.074911 4.773851 4.900835 48 H 3.322963 5.107476 4.707067 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245183825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846913064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000002 0.000022 -0.000025 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3453 3304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000377 0.000001205 -0.000000243 2 9 0.000001217 0.000001536 0.000000529 3 9 0.000000517 0.000000466 0.000000271 4 8 -0.000000087 -0.000000139 0.000000029 5 7 0.000001443 -0.000000339 0.000000829 6 7 0.000000952 -0.000000846 0.000000582 7 7 0.000002246 -0.000000418 0.000001130 8 7 -0.000000719 0.000000183 -0.000000356 9 7 -0.000002420 -0.000002995 -0.000001061 10 6 0.000001642 -0.000001126 0.000001037 11 6 0.000001745 -0.000000152 0.000001048 12 6 0.000000960 0.000000278 0.000000417 13 6 0.000000333 0.000000373 0.000000144 14 6 -0.000000089 0.000001025 -0.000000146 15 6 -0.000000586 0.000001197 -0.000000404 16 6 -0.000000025 0.000000535 -0.000000025 17 6 -0.000000756 0.000000517 -0.000000303 18 6 -0.000000638 0.000000059 -0.000000833 19 6 -0.000001864 -0.000002706 -0.000000692 20 6 -0.000001134 -0.000000687 -0.000000452 21 6 -0.000001213 -0.000000917 -0.000000441 22 6 -0.000001531 -0.000001500 -0.000000667 23 6 -0.000001832 -0.000001871 -0.000000777 24 6 -0.000001614 -0.000001723 -0.000000745 25 6 -0.000001270 -0.000001093 -0.000000748 26 6 0.000000634 0.000000685 0.000000297 27 6 0.000000453 0.000000447 0.000000190 28 6 0.000000756 0.000000703 0.000000292 29 6 0.000001136 0.000001272 0.000000502 30 6 0.000001311 0.000001556 0.000000528 31 6 0.000001039 0.000001260 0.000000452 32 1 0.000001741 -0.000001567 0.000001064 33 1 0.000001936 0.000000551 0.000001005 34 1 -0.000000286 -0.000000265 -0.000000164 35 1 0.000000250 0.000001427 -0.000000004 36 1 -0.000000762 0.000000525 -0.000000398 37 1 -0.000001024 -0.000000572 -0.000000505 38 1 -0.000001577 -0.000001677 -0.000000695 39 1 -0.000001801 -0.000002038 -0.000000796 40 1 -0.000001282 -0.000000922 -0.000000564 41 1 0.000000107 0.000000023 0.000000061 42 1 0.000001338 0.000001470 0.000000579 43 1 0.000001648 0.000001967 0.000000707 44 1 0.000001017 0.000000634 0.000000513 45 1 0.000000577 -0.000000116 0.000000301 46 1 -0.000000878 0.000000755 -0.000000537 47 1 -0.000000836 0.000001591 -0.000000604 48 1 -0.000000395 0.000001427 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002995 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000041 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= -5.73D-11 DEPred=-5.73D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00172 0.00258 0.00349 0.00690 Eigenvalues --- 0.00860 0.01134 0.01367 0.01695 0.01757 Eigenvalues --- 0.01837 0.01878 0.01951 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02245 0.02256 0.02267 0.02280 0.02284 Eigenvalues --- 0.02301 0.02316 0.02317 0.02333 0.02421 Eigenvalues --- 0.02512 0.02613 0.02757 0.03753 0.04607 Eigenvalues --- 0.04905 0.05007 0.05370 0.05483 0.05598 Eigenvalues --- 0.05703 0.05984 0.06483 0.06750 0.07234 Eigenvalues --- 0.07617 0.08188 0.08308 0.09548 0.12790 Eigenvalues --- 0.15183 0.15594 0.15831 0.15921 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16029 0.16081 0.16231 0.16767 0.17230 Eigenvalues --- 0.19115 0.19532 0.20923 0.22048 0.22287 Eigenvalues --- 0.22795 0.22997 0.23093 0.23791 0.24252 Eigenvalues --- 0.24408 0.24617 0.24903 0.24993 0.25006 Eigenvalues --- 0.25621 0.25745 0.25956 0.26206 0.27881 Eigenvalues --- 0.29617 0.29815 0.30630 0.31200 0.32193 Eigenvalues --- 0.33602 0.34652 0.34711 0.34995 0.35043 Eigenvalues --- 0.35126 0.35193 0.35422 0.35852 0.35951 Eigenvalues --- 0.35993 0.36015 0.36024 0.36038 0.36195 Eigenvalues --- 0.36483 0.36505 0.36587 0.37157 0.38569 Eigenvalues --- 0.39212 0.40758 0.41817 0.42628 0.42921 Eigenvalues --- 0.43548 0.44294 0.46128 0.46474 0.47146 Eigenvalues --- 0.47277 0.47627 0.48027 0.48306 0.48491 Eigenvalues --- 0.48839 0.50260 0.51151 0.52576 0.52856 Eigenvalues --- 0.53176 0.53728 0.54950 0.56200 0.61327 Eigenvalues --- 0.64443 0.69425 1.29175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.34985334D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81693 0.18307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 -0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 -0.00000 1.91629 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24578 0.00000 0.00000 -0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 0.00000 -0.00000 -0.00000 2.20813 A48 2.11617 0.00000 0.00000 -0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 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0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.597879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900808 8.090830 6.694008 2 9 0 -1.723564 11.016857 3.033711 3 9 0 2.311071 9.211215 -0.086316 4 8 0 1.182464 8.320942 4.470126 5 7 0 1.081545 11.278814 4.989411 6 7 0 2.355168 11.067784 5.378234 7 7 0 2.183474 13.004693 4.225256 8 7 0 -0.474358 7.323297 6.509529 9 7 0 3.564432 4.011046 12.041789 10 6 0 2.971863 12.129504 4.897503 11 6 0 1.001240 12.430682 4.301018 12 6 0 0.044787 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252297 8.309450 4.388237 15 6 0 -1.246147 7.079337 3.480129 16 6 0 -1.420548 7.885673 5.816486 17 6 0 -2.169517 7.368989 8.064570 18 6 0 -0.874063 7.026972 7.792590 19 6 0 2.813727 4.524091 11.323216 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191084 6.311929 10.084728 22 6 0 0.701805 5.700162 10.942717 23 6 0 1.886974 5.155138 10.439308 24 6 0 2.163009 5.231940 9.071964 25 6 0 1.260694 5.843376 8.221585 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193187 1.984997 28 6 0 1.305857 9.653682 0.684409 29 6 0 0.399075 10.549147 0.148835 30 6 0 -0.633363 11.001707 0.958262 31 6 0 -0.719153 10.539125 2.255746 32 1 0 4.028223 12.281023 5.043817 33 1 0 0.073654 12.798908 3.895199 34 1 0 1.028589 7.882511 5.322463 35 1 0 -2.084134 8.959734 4.117385 36 1 0 -2.727630 7.220842 8.972575 37 1 0 -1.093697 6.747377 10.489815 38 1 0 0.493858 5.647008 12.001419 39 1 0 3.079513 4.811041 8.684767 40 1 0 1.467188 5.898191 7.163163 41 1 0 1.944547 8.498191 2.371677 42 1 0 0.505965 10.884644 -0.871748 43 1 0 -1.366768 11.708212 0.598878 44 1 0 -0.910040 10.827570 5.197710 45 1 0 0.190146 9.913114 6.237514 46 1 0 -0.388035 6.452611 3.714418 47 1 0 -2.155328 6.497334 3.620381 48 1 0 -1.183280 7.378038 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378478 3.429580 5.616912 3.004804 0.000000 6 N 6.182136 4.704832 5.771491 3.121704 1.348271 7 N 7.489373 4.542710 5.744251 4.795780 2.185598 8 N 2.551627 5.223429 7.404595 2.810609 4.514168 9 N 9.329670 12.577351 13.255323 9.032112 10.426947 10 C 7.350278 5.172885 5.813047 4.229627 2.074951 11 C 6.307669 3.321073 5.597261 4.117208 1.344296 12 C 3.965862 2.911060 5.887554 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753670 3.991400 5.469756 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230197 9.481900 5.006198 5.942452 18 C 2.538971 6.267995 8.774575 4.116118 5.455307 19 C 8.173562 11.465553 12.345008 8.002620 9.420394 20 C 3.976235 7.543408 9.508924 4.793167 6.229237 21 C 4.690851 8.614040 10.868155 6.119357 7.228540 22 C 6.061819 9.833720 11.685753 6.999569 8.167461 23 C 6.750438 10.111310 11.288064 6.793363 8.237081 24 C 6.282529 9.221237 9.986524 5.628527 7.375737 25 C 4.970176 7.911051 9.025899 4.496431 6.326376 26 C 5.198976 2.365698 3.614112 2.345787 2.878110 27 C 6.351671 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015355 4.606995 29 C 7.731224 3.612043 2.345440 4.924647 4.942605 30 C 6.820065 2.344410 3.600930 4.776706 4.389517 31 C 5.518327 1.357313 4.053500 3.666055 3.355976 32 H 8.263916 6.222675 6.220177 4.910163 3.112923 33 H 6.232716 2.673548 5.807757 4.648890 2.126930 34 H 4.167096 4.757820 5.715340 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119550 10.555264 6.063918 6.844162 37 H 4.413464 8.615026 11.380575 6.625229 7.451177 38 H 6.757562 10.685131 12.732603 8.021501 9.012817 39 H 7.105236 9.670374 9.842964 5.803568 7.712303 40 H 4.909905 7.309857 8.015187 3.633626 5.815928 41 H 6.505840 4.498556 2.585435 2.239570 3.915248 42 H 8.755122 4.498988 2.583733 5.963710 5.902529 43 H 7.251850 2.556108 4.497887 5.740971 5.045334 44 H 3.700245 2.319600 6.396022 3.345315 2.052662 45 H 3.617057 3.891644 6.706849 2.577473 2.053653 46 H 4.227972 4.804096 5.416701 2.555039 5.203605 47 H 3.541490 4.577848 6.407299 3.897239 5.934151 48 H 4.647007 3.727066 4.682895 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675346 0.000000 9 N 9.780738 11.995454 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830573 0.000000 11 C 2.202501 1.316399 5.756760 11.720911 2.080831 12 C 2.435731 3.585620 3.288205 9.919161 3.463119 13 C 3.210721 4.413599 2.959803 9.975280 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699121 6.886752 3.135673 10.288737 6.730880 16 C 4.957210 6.459517 1.300712 8.866631 6.176399 17 C 6.431972 8.090119 2.300827 7.744173 7.689383 18 C 5.708346 7.603128 1.376160 6.844833 7.014878 19 C 8.852852 11.076952 6.466733 1.158931 9.957766 20 C 6.183376 8.269084 2.455417 5.378753 7.478785 21 C 7.159095 9.206793 3.726279 4.819549 8.411642 22 C 7.906229 10.033734 4.865294 3.500815 9.112312 23 C 7.796990 10.015881 5.071485 2.586650 8.973871 24 C 6.909243 9.160060 4.230313 3.503488 8.102886 25 C 6.047888 8.252674 2.851615 4.822717 7.313892 26 C 3.660003 4.168026 4.416991 11.331576 4.287128 27 C 4.040336 4.525596 5.179528 11.554460 4.492805 28 C 5.013255 4.953492 6.521647 12.881404 5.162890 29 C 5.607308 5.082420 7.185222 13.935874 5.627310 30 C 5.335902 4.756026 6.661273 13.759920 5.457766 31 C 4.413713 4.287568 5.338178 12.519247 4.809551 32 H 2.093536 2.144024 6.855698 10.843395 1.077154 33 H 3.225135 2.145373 6.092401 12.481145 3.138843 34 H 3.450925 5.364175 1.995168 8.158927 4.689761 35 H 5.073561 5.880970 3.315367 10.917508 6.018233 36 H 7.317997 8.950358 3.339809 7.701487 8.554846 37 H 7.529199 9.441321 4.069144 5.620881 8.761850 38 H 8.758759 10.837853 5.823078 3.479429 9.931208 39 H 7.113695 9.371556 4.865500 3.484929 8.241047 40 H 5.540683 7.723130 2.495549 5.635666 6.799009 41 H 3.976280 4.878668 4.934906 10.782836 4.541102 42 H 6.520382 5.769584 8.253938 14.945234 6.396452 43 H 6.091404 5.237910 7.413479 14.645931 6.122041 44 H 3.279006 3.905811 3.767043 10.645530 4.105402 45 H 2.599797 4.192899 2.687510 8.939229 3.800785 46 H 5.620789 7.057152 2.928856 9.535635 6.701920 47 H 6.657600 7.844540 3.443117 10.479380 7.722725 48 H 5.898794 6.796931 4.135821 11.232198 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059657 4.642843 4.775285 3.903996 4.685469 18 C 6.701337 4.261541 4.243361 3.657517 4.328800 19 C 10.728958 8.843276 8.894502 8.885686 9.193796 20 C 7.539322 5.241578 5.256564 4.914257 5.440711 21 C 8.503651 6.289279 6.503726 6.129133 6.732222 22 C 9.460536 7.365760 7.566244 7.320390 7.834977 23 C 9.560160 7.552837 7.595944 7.511335 7.870779 24 C 8.713984 6.707545 6.562449 6.562978 6.804693 25 C 7.670121 5.508630 5.308886 5.204920 5.503931 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577775 29 C 4.598195 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385458 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707066 5.884526 34 H 4.661540 2.620546 1.920115 2.501498 3.035409 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929082 5.585228 5.825835 4.937390 5.690499 37 H 8.659672 6.449521 6.798078 6.300355 7.019198 38 H 10.274816 8.229392 8.528046 8.252163 8.814282 39 H 9.033017 7.165503 6.900331 7.033037 7.137560 40 H 7.147196 5.020164 4.586370 4.572743 4.724620 41 H 4.480700 3.884816 2.719074 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165348 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934836 3.752698 2.447983 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277344 6.743691 27 C 4.831656 7.194114 6.541548 10.561880 7.379020 28 C 6.074319 8.471412 7.885296 11.906745 8.755040 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127486 7.909772 12.699378 9.051039 31 C 4.495735 6.774641 6.558648 11.440318 7.717161 32 H 7.043097 8.465518 7.693712 10.053648 7.990196 33 H 5.483052 7.204130 7.028732 11.452337 8.019242 34 H 2.498468 4.243906 3.233196 7.104558 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480137 1.076062 2.205824 6.595803 2.931686 37 H 4.821052 2.724995 2.720557 4.572256 2.154460 38 H 6.850545 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871972 4.619209 2.667282 3.396724 40 H 3.755349 4.025097 2.674282 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832547 6.940997 42 H 7.578770 9.968742 9.584199 13.946310 10.596233 43 H 6.468240 8.672360 8.596875 13.568329 9.808871 44 H 3.049305 4.665506 4.602091 9.545790 5.747062 45 H 2.623379 3.921571 3.446827 7.860605 4.308931 46 H 2.745622 4.789285 4.146999 8.477280 5.020554 47 H 2.700050 4.528886 4.396531 9.376506 5.559698 48 H 3.427316 5.715031 5.377691 10.154622 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012214 9.055109 9.015260 7.911942 6.700135 27 C 8.711435 9.628451 9.393109 8.173867 7.079420 28 C 10.088317 11.010363 10.757911 9.520377 8.445678 29 C 10.817776 11.836900 11.713369 10.535957 9.383813 30 C 10.270444 11.383251 11.420364 10.341280 9.107782 31 C 8.912968 10.044807 10.136562 9.106805 7.846087 32 H 8.879381 9.442977 9.191001 8.330340 7.694200 33 H 8.970020 10.022689 10.224515 9.403367 8.276841 34 H 5.160766 6.037938 5.861527 4.729820 3.552021 35 H 6.797330 8.060485 8.379221 7.515485 6.143616 36 H 2.914973 4.237328 5.264314 5.280526 4.285805 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101434 8.733040 7.457209 6.460427 42 H 11.892854 12.903442 12.754388 11.557520 10.424620 43 H 10.976496 12.139632 12.262287 11.233638 9.970231 44 H 6.692597 7.867240 8.214263 7.467567 6.220779 45 H 5.283458 6.336379 6.570588 5.817189 4.652459 46 H 6.374907 7.348622 7.216873 6.058149 4.837771 47 H 6.758729 7.900336 8.039867 7.068877 5.767838 48 H 7.786847 8.873848 8.856189 7.736205 6.466021 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176471 5.772229 6.334900 6.329202 33 H 3.348091 4.237525 4.660466 4.382073 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235676 8.262809 9.533174 9.935405 9.105499 37 H 8.309259 9.146134 10.504782 11.118349 10.448049 38 H 10.029833 10.650191 12.032767 12.826679 12.324559 39 H 8.139286 8.219503 9.518548 10.628864 10.573962 40 H 5.883772 6.142731 7.490260 8.483693 8.304155 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252034 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359484 3.616183 4.721978 5.487671 5.324552 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331262 5.207681 0.000000 35 H 2.797025 7.017844 4.409611 3.507372 0.000000 36 H 7.756337 9.310323 8.046226 5.279233 5.197182 37 H 9.072900 9.301300 9.026222 5.700364 6.817869 38 H 10.971889 10.242563 10.818367 7.063417 8.931863 39 H 9.411329 8.364041 9.786785 4.994528 8.045861 40 H 7.099373 7.196601 7.761535 2.741910 5.591216 41 H 3.357700 5.078568 4.931280 3.150425 4.414837 42 H 3.376614 7.024962 5.155103 6.903201 5.941830 43 H 2.128704 7.013667 3.759011 6.533450 4.522017 44 H 2.962227 5.150014 2.559368 3.528061 2.456503 45 H 4.131972 4.665055 3.718578 2.379843 3.252112 46 H 4.351662 7.432431 6.365636 2.576286 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200019 7.615999 5.753004 3.671871 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279456 0.000000 38 H 4.693488 2.452772 0.000000 39 H 6.293876 4.941991 4.287730 0.000000 40 H 4.756035 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843101 10.147200 7.398535 5.472313 42 H 10.990463 12.196762 13.897892 11.612011 9.505181 43 H 9.597251 11.068653 13.046765 11.520503 9.212898 44 H 5.528266 6.684914 8.666003 8.017151 5.814894 45 H 4.821027 5.454558 7.177360 6.353632 4.313614 46 H 5.806212 6.818420 8.372641 6.278775 3.955134 47 H 5.431112 6.955480 8.830801 7.476307 5.102245 48 H 6.719067 8.079676 9.865097 7.988546 5.618517 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380576 6.440114 6.187556 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900836 48 H 3.322964 5.107476 4.707066 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246088445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847817694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000007 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2066 292. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2197 1121. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001188 -0.000000276 2 9 0.000001245 0.000001526 0.000000515 3 9 0.000000547 0.000000452 0.000000244 4 8 -0.000000063 -0.000000165 0.000000008 5 7 0.000001262 -0.000000194 0.000000696 6 7 0.000001157 -0.000000887 0.000000743 7 7 0.000002062 -0.000000544 0.000001142 8 7 -0.000000664 0.000000092 -0.000000253 9 7 -0.000002283 -0.000003121 -0.000000928 10 6 0.000001707 -0.000001069 0.000001001 11 6 0.000001755 -0.000000048 0.000000965 12 6 0.000000803 0.000000198 0.000000420 13 6 0.000000315 0.000000460 0.000000135 14 6 -0.000000043 0.000000993 -0.000000124 15 6 -0.000000565 0.000001188 -0.000000427 16 6 -0.000000309 0.000000757 -0.000000283 17 6 -0.000000558 0.000000501 -0.000000348 18 6 -0.000000734 -0.000000050 -0.000000392 19 6 -0.000002159 -0.000002483 -0.000000973 20 6 -0.000001108 -0.000000674 -0.000000535 21 6 -0.000001170 -0.000000881 -0.000000592 22 6 -0.000001475 -0.000001505 -0.000000682 23 6 -0.000001730 -0.000001927 -0.000000760 24 6 -0.000001685 -0.000001710 -0.000000728 25 6 -0.000001345 -0.000001116 -0.000000556 26 6 0.000000604 0.000000721 0.000000232 27 6 0.000000421 0.000000467 0.000000225 28 6 0.000000700 0.000000745 0.000000299 29 6 0.000001140 0.000001260 0.000000510 30 6 0.000001307 0.000001531 0.000000596 31 6 0.000001082 0.000001232 0.000000431 32 1 0.000001731 -0.000001578 0.000001074 33 1 0.000002062 0.000000493 0.000001053 34 1 -0.000000277 -0.000000284 -0.000000137 35 1 0.000000261 0.000001417 0.000000017 36 1 -0.000000731 0.000000525 -0.000000450 37 1 -0.000001010 -0.000000563 -0.000000490 38 1 -0.000001575 -0.000001658 -0.000000703 39 1 -0.000001840 -0.000002048 -0.000000788 40 1 -0.000001270 -0.000000948 -0.000000590 41 1 0.000000118 0.000000023 0.000000063 42 1 0.000001336 0.000001466 0.000000583 43 1 0.000001646 0.000001959 0.000000703 44 1 0.000001097 0.000000613 0.000000518 45 1 0.000000596 -0.000000118 0.000000320 46 1 -0.000000876 0.000000754 -0.000000540 47 1 -0.000000849 0.000001584 -0.000000596 48 1 -0.000000391 0.000001422 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= 3.37D-11 DEPred=-3.60D-12 R=-9.35D+00 Trust test=-9.35D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00213 0.00255 0.00344 0.00682 Eigenvalues --- 0.00853 0.01134 0.01366 0.01695 0.01744 Eigenvalues --- 0.01833 0.01871 0.01952 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02222 0.02229 0.02238 Eigenvalues --- 0.02242 0.02256 0.02267 0.02280 0.02284 Eigenvalues --- 0.02301 0.02316 0.02317 0.02333 0.02421 Eigenvalues --- 0.02512 0.02613 0.02754 0.03750 0.04610 Eigenvalues --- 0.04833 0.05008 0.05368 0.05467 0.05595 Eigenvalues --- 0.05702 0.05988 0.06473 0.06743 0.07183 Eigenvalues --- 0.07619 0.08181 0.08305 0.09545 0.12782 Eigenvalues --- 0.15046 0.15578 0.15810 0.15918 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16029 0.16083 0.16220 0.16736 0.17232 Eigenvalues --- 0.19096 0.19537 0.20868 0.22046 0.22274 Eigenvalues --- 0.22814 0.22944 0.23090 0.23765 0.24252 Eigenvalues --- 0.24398 0.24618 0.24890 0.24996 0.25006 Eigenvalues --- 0.25619 0.25671 0.25941 0.26225 0.27879 Eigenvalues --- 0.29597 0.29785 0.30630 0.31201 0.32189 Eigenvalues --- 0.33616 0.34652 0.34698 0.34995 0.35042 Eigenvalues --- 0.35126 0.35196 0.35425 0.35849 0.35952 Eigenvalues --- 0.35992 0.36012 0.36024 0.36038 0.36194 Eigenvalues --- 0.36487 0.36507 0.36597 0.37163 0.38534 Eigenvalues --- 0.39220 0.40760 0.41715 0.42579 0.42920 Eigenvalues --- 0.43535 0.44291 0.46131 0.46467 0.47110 Eigenvalues --- 0.47274 0.47628 0.48039 0.48288 0.48491 Eigenvalues --- 0.48844 0.50191 0.51171 0.52495 0.52842 Eigenvalues --- 0.53155 0.53735 0.54927 0.56216 0.61339 Eigenvalues --- 0.64332 0.69302 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.16715778D-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= 1.58765189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.594106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090858 6.694015 2 9 0 -1.723577 11.016839 3.033697 3 9 0 2.311094 9.211234 -0.086304 4 8 0 1.182472 8.320960 4.470135 5 7 0 1.081522 11.278830 4.989414 6 7 0 2.355143 11.067815 5.378256 7 7 0 2.183444 13.004714 4.225259 8 7 0 -0.474353 7.323288 6.509525 9 7 0 3.564413 4.010995 12.041776 10 6 0 2.971833 12.129538 4.897524 11 6 0 1.001215 12.430691 4.301011 12 6 0 0.044771 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230340 14 6 0 -1.252288 8.309442 4.388234 15 6 0 -1.246120 7.079325 3.480132 16 6 0 -1.420541 7.885672 5.816485 17 6 0 -2.169500 7.369018 8.064579 18 6 0 -0.874054 7.026980 7.792591 19 6 0 2.813714 4.524052 11.323206 20 6 0 0.071482 6.388578 8.713488 21 6 0 -0.191046 6.311990 10.084737 22 6 0 0.701837 5.700210 10.942723 23 6 0 1.886967 5.155113 10.439301 24 6 0 2.162970 5.231853 9.071947 25 6 0 1.260661 5.843303 8.221570 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216698 9.193199 1.985004 28 6 0 1.305871 9.653691 0.684415 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633367 11.001694 0.958253 31 6 0 -0.719157 10.539116 2.255739 32 1 0 4.028190 12.281068 5.043850 33 1 0 0.073630 12.798904 3.895177 34 1 0 1.028596 7.882524 5.322469 35 1 0 -2.084130 8.959717 4.117375 36 1 0 -2.727608 7.220880 8.972588 37 1 0 -1.093626 6.747498 10.489831 38 1 0 0.493917 5.647104 12.001432 39 1 0 3.079444 4.810898 8.684741 40 1 0 1.467129 5.898072 7.163141 41 1 0 1.944566 8.498213 2.371690 42 1 0 0.505972 10.884639 -0.871751 43 1 0 -1.366778 11.708189 0.598863 44 1 0 -0.910060 10.827569 5.197700 45 1 0 0.190127 9.913125 6.237514 46 1 0 -0.388006 6.452607 3.714431 47 1 0 -2.155298 6.497315 3.620378 48 1 0 -1.183246 7.378022 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831680 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378444 3.429585 5.616913 3.004802 0.000000 6 N 6.182099 4.704840 5.771503 3.121707 1.348271 7 N 7.489338 4.542718 5.744246 4.795775 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514178 9 N 9.329667 12.577368 13.255324 9.032119 10.426983 10 C 7.350241 5.172894 5.813056 4.229627 2.074951 11 C 6.307636 3.321077 5.597251 4.117202 1.344296 12 C 3.965830 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296264 17 C 1.712975 6.230186 9.481898 5.006190 5.942425 18 C 2.538971 6.267994 8.774573 4.116115 5.455301 19 C 8.173560 11.465568 12.345008 8.002627 9.420426 20 C 3.976234 7.543412 9.508922 4.793167 6.229244 21 C 4.690851 8.614025 10.868137 6.119335 7.228502 22 C 6.061819 9.833711 11.685737 6.999553 8.167439 23 C 6.750436 10.111322 11.288063 6.793368 8.237106 24 C 6.282527 9.221267 9.986540 5.628554 7.375807 25 C 4.970173 7.911080 9.025915 4.496461 6.326443 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942609 30 C 6.820055 2.344409 3.600930 4.776706 4.389522 31 C 5.518314 1.357313 4.053500 3.666055 3.355981 32 H 8.263878 6.222686 6.220192 4.910164 3.112923 33 H 6.232687 2.673548 5.807738 4.648881 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445147 7.119537 10.555262 6.063909 6.844129 37 H 4.413466 8.614990 11.380543 6.625190 7.451096 38 H 6.757563 10.685112 12.732578 8.021475 9.012770 39 H 7.105233 9.670419 9.842995 5.803614 7.712410 40 H 4.909900 7.309903 8.015221 3.633689 5.816041 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498987 2.583733 5.963711 5.902533 43 H 7.251838 2.556107 4.497887 5.740971 5.045340 44 H 3.700210 2.319600 6.396020 3.345315 2.052662 45 H 3.617019 3.891644 6.706850 2.577473 2.053653 46 H 4.227987 4.804098 5.416711 2.555041 5.203607 47 H 3.541522 4.577845 6.407302 3.897240 5.934151 48 H 4.647025 3.727068 4.682896 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780775 11.995499 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830616 0.000000 11 C 2.202501 1.316399 5.756770 11.720952 2.080831 12 C 2.435731 3.585620 3.288216 9.919190 3.463119 13 C 3.210725 4.413597 2.959808 9.975291 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288714 6.730883 16 C 4.957204 6.459512 1.300712 8.866631 6.176394 17 C 6.431939 8.090091 2.300827 7.744171 7.689350 18 C 5.708334 7.603122 1.376160 6.844832 7.014867 19 C 8.852884 11.076990 6.466732 1.158931 9.957802 20 C 6.183377 8.269090 2.455417 5.378751 7.478787 21 C 7.159045 9.206750 3.726275 4.819549 8.411590 22 C 7.906194 10.033706 4.865290 3.500815 9.112277 23 C 7.797014 10.015910 5.071484 2.586650 8.973898 24 C 6.909323 9.160140 4.230316 3.503487 8.102970 25 C 6.047963 8.252747 2.851619 4.822716 7.313969 26 C 3.660013 4.168026 4.416994 11.331586 4.287134 27 C 4.040347 4.525592 5.179529 11.554465 4.492812 28 C 5.013268 4.953490 6.521648 12.881408 5.162900 29 C 5.607322 5.082422 7.185223 13.935882 5.627322 30 C 5.335915 4.756031 6.661275 13.759931 5.457779 31 C 4.413724 4.287572 5.338181 12.519260 4.809562 32 H 2.093536 2.144024 6.855704 10.843439 1.077154 33 H 3.225135 2.145373 6.092412 12.481186 3.138843 34 H 3.450931 5.364175 1.995170 8.158933 4.689763 35 H 5.073564 5.880972 3.315368 10.917510 6.018236 36 H 7.317957 8.950324 3.339809 7.701481 8.554806 37 H 7.529101 9.441229 4.069136 5.620882 8.761748 38 H 8.758696 10.837795 5.823073 3.479429 9.931140 39 H 7.113822 9.371681 4.865505 3.484928 8.241182 40 H 5.540815 7.723251 2.495557 5.635666 6.799141 41 H 3.976289 4.878661 4.934907 10.782838 4.541105 42 H 6.520396 5.769587 8.253938 14.945240 6.396466 43 H 6.091417 5.237919 7.413481 14.645944 6.122055 44 H 3.279005 3.905812 3.767056 10.645560 4.105402 45 H 2.599794 4.192899 2.687523 8.939262 3.800783 46 H 5.620794 7.057153 2.928838 9.535605 6.701923 47 H 6.657604 7.844539 3.443106 10.479352 7.722727 48 H 5.898799 6.796930 4.135810 11.232173 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549151 1.529011 0.000000 16 C 5.368311 2.891599 2.505336 1.499263 2.477734 17 C 7.059633 4.642820 4.775275 3.903996 4.685479 18 C 6.701333 4.261538 4.243359 3.657515 4.328797 19 C 10.728994 8.843302 8.894511 8.885684 9.193774 20 C 7.539330 5.241585 5.256566 4.914256 5.440701 21 C 8.503616 6.289251 6.503708 6.129127 6.732221 22 C 9.460515 7.365745 7.566232 7.320384 7.834971 23 C 9.560189 7.552858 7.595952 7.511333 7.870760 24 C 8.714056 6.707600 6.562477 6.562980 6.804664 25 C 7.670188 5.508685 5.308916 5.204923 5.503903 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986437 3.631132 2.524537 3.557026 3.573422 28 C 4.569935 4.767813 3.792909 4.697815 4.577778 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404095 4.703224 31 C 3.274275 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035402 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929053 5.585202 5.825824 4.937391 5.690511 37 H 8.659593 6.449458 6.798040 6.300343 7.019206 38 H 10.274770 8.229359 8.528024 8.252155 8.814282 39 H 9.033126 7.165584 6.900376 7.033042 7.137522 40 H 7.147305 5.020255 4.586425 4.572750 4.724578 41 H 4.480689 3.884816 2.719075 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206707 46 H 6.165347 4.168772 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277352 6.743692 27 C 4.831656 7.194109 6.541546 10.561884 7.379019 28 C 6.074319 8.471408 7.885294 11.906748 8.755039 29 C 6.521302 8.908975 8.511965 12.922801 9.527379 30 C 5.825088 8.127479 7.909770 12.699388 9.051040 31 C 4.495733 6.774632 6.558645 11.440329 7.717163 32 H 7.043091 8.465483 7.693700 10.053684 7.990196 33 H 5.483049 7.204111 7.028731 11.452373 8.019253 34 H 2.498466 4.243898 3.233193 7.104563 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968738 9.584197 13.946315 10.596233 43 H 6.468238 8.672351 8.596873 13.568340 9.808873 44 H 3.049301 4.665485 4.602090 9.545817 5.747071 45 H 2.623372 3.921541 3.446822 7.860635 4.308939 46 H 2.745621 4.789292 4.146991 8.477251 5.020538 47 H 2.700053 4.528905 4.396532 9.376481 5.559689 48 H 3.427317 5.715040 5.377687 10.154599 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055096 9.015266 7.911968 6.700160 27 C 8.711417 9.628437 9.393111 8.173888 7.079442 28 C 10.088299 11.010348 10.757913 9.520397 8.445698 29 C 10.817759 11.836886 11.713373 10.535978 9.383834 30 C 10.270428 11.383240 11.420371 10.341305 9.107805 31 C 8.912952 10.044797 10.136571 9.106832 7.846113 32 H 8.879323 9.442935 9.191027 8.330428 7.694280 33 H 8.969993 10.022675 10.224544 9.403433 8.276903 34 H 5.160746 6.037924 5.861531 4.729846 3.552051 35 H 6.797326 8.060483 8.379223 7.515491 6.143621 36 H 2.914980 4.237330 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296475 9.101418 8.733040 7.457228 6.460447 42 H 11.892837 12.903428 12.754392 11.557541 10.424640 43 H 10.976480 12.139622 12.262295 11.233663 9.970255 44 H 6.692575 7.867230 8.214286 7.467619 6.220830 45 H 5.283426 6.336363 6.570614 5.817252 4.652523 46 H 6.374901 7.348610 7.216846 6.058110 4.837733 47 H 6.758740 7.900338 8.039846 7.068835 5.767797 48 H 7.786844 8.873839 8.856169 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176863 5.176481 5.772244 6.334917 6.329218 33 H 3.348079 4.237509 4.660448 4.382057 3.515015 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874312 4.943879 4.031679 36 H 7.235668 8.262804 9.533170 9.935399 9.105491 37 H 8.309222 9.146100 10.504748 11.118314 10.448014 38 H 10.029811 10.650166 12.032743 12.826656 12.324537 39 H 8.139327 8.219541 9.518583 10.628900 10.574002 40 H 5.883819 6.142775 7.490299 8.483732 8.304196 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997924 4.616557 5.528317 5.915555 5.449093 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774536 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331265 5.207679 0.000000 35 H 2.797024 7.017848 4.409611 3.507372 0.000000 36 H 7.756328 9.310278 8.046204 5.279224 5.197183 37 H 9.072864 9.301188 9.026155 5.700328 6.817859 38 H 10.971868 10.242486 10.818331 7.063394 8.931859 39 H 9.411371 8.364188 9.786883 4.994570 8.045870 40 H 7.099418 7.196740 7.761631 2.741976 5.591225 41 H 3.357700 5.078575 4.931264 3.150424 4.414838 42 H 3.376614 7.024981 5.155088 6.903201 5.941829 43 H 2.128704 7.013684 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665052 3.718580 2.379848 3.252110 46 H 4.351666 7.432436 6.365632 2.576278 3.053653 47 H 4.501210 8.585662 6.689818 3.866923 2.513064 48 H 3.200021 7.616004 5.752998 3.671862 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843067 10.147175 7.398571 5.472356 42 H 10.990458 12.196729 13.897869 11.612046 9.505217 43 H 9.597242 11.068618 13.046744 11.520543 9.212938 44 H 5.528242 6.684858 8.665976 8.017226 5.814974 45 H 4.820995 5.454486 7.177324 6.353722 4.313718 46 H 5.806220 6.818424 8.372635 6.278725 3.955077 47 H 5.431135 6.955510 8.830814 7.476249 5.102180 48 H 6.719079 8.079680 9.865092 7.988510 5.618480 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768567 0.000000 46 H 3.380584 6.440122 6.187560 4.648969 4.321501 47 H 4.729873 6.819838 6.074909 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245042861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846772107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000012 0.000016 -0.000021 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3192 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1215 316. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 0.000001148 -0.000000204 2 9 0.000001245 0.000001532 0.000000520 3 9 0.000000561 0.000000447 0.000000233 4 8 -0.000000014 -0.000000106 -0.000000017 5 7 0.000001310 -0.000000292 0.000000702 6 7 0.000001079 -0.000000872 0.000000672 7 7 0.000002154 -0.000000548 0.000001215 8 7 -0.000000582 0.000000123 -0.000000432 9 7 -0.000002366 -0.000003034 -0.000001009 10 6 0.000001699 -0.000001006 0.000000946 11 6 0.000001809 -0.000000079 0.000001029 12 6 0.000000829 0.000000215 0.000000402 13 6 0.000000270 0.000000365 0.000000091 14 6 -0.000000024 0.000001024 -0.000000097 15 6 -0.000000598 0.000001229 -0.000000405 16 6 -0.000000295 0.000000666 -0.000000201 17 6 -0.000000736 0.000000487 -0.000000390 18 6 -0.000000777 0.000000040 -0.000000399 19 6 -0.000001978 -0.000002623 -0.000000795 20 6 -0.000001100 -0.000000689 -0.000000517 21 6 -0.000001207 -0.000000899 -0.000000529 22 6 -0.000001559 -0.000001502 -0.000000691 23 6 -0.000001737 -0.000001921 -0.000000764 24 6 -0.000001613 -0.000001715 -0.000000709 25 6 -0.000001346 -0.000001073 -0.000000657 26 6 0.000000607 0.000000742 0.000000281 27 6 0.000000452 0.000000431 0.000000217 28 6 0.000000700 0.000000713 0.000000343 29 6 0.000001161 0.000001276 0.000000466 30 6 0.000001300 0.000001545 0.000000584 31 6 0.000001038 0.000001269 0.000000469 32 1 0.000001724 -0.000001578 0.000001062 33 1 0.000001990 0.000000512 0.000001018 34 1 -0.000000282 -0.000000321 -0.000000106 35 1 0.000000252 0.000001426 0.000000002 36 1 -0.000000747 0.000000553 -0.000000451 37 1 -0.000001017 -0.000000595 -0.000000491 38 1 -0.000001582 -0.000001674 -0.000000688 39 1 -0.000001808 -0.000002029 -0.000000801 40 1 -0.000001252 -0.000000917 -0.000000618 41 1 0.000000113 0.000000021 0.000000050 42 1 0.000001334 0.000001470 0.000000577 43 1 0.000001652 0.000001960 0.000000707 44 1 0.000001030 0.000000639 0.000000505 45 1 0.000000615 -0.000000133 0.000000344 46 1 -0.000000856 0.000000756 -0.000000528 47 1 -0.000000836 0.000001581 -0.000000594 48 1 -0.000000402 0.000001432 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003034 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 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 DE= -2.64D-11 DEPred=-1.59D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00170 0.00254 0.00350 0.00688 Eigenvalues --- 0.00860 0.01135 0.01371 0.01696 0.01752 Eigenvalues --- 0.01837 0.01879 0.01951 0.02112 0.02124 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02244 0.02256 0.02267 0.02280 0.02284 Eigenvalues --- 0.02301 0.02316 0.02316 0.02333 0.02423 Eigenvalues --- 0.02512 0.02613 0.02757 0.03754 0.04609 Eigenvalues --- 0.04898 0.05008 0.05365 0.05487 0.05596 Eigenvalues --- 0.05703 0.05985 0.06480 0.06750 0.07239 Eigenvalues --- 0.07622 0.08190 0.08307 0.09545 0.12788 Eigenvalues --- 0.15134 0.15590 0.15824 0.15921 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16029 0.16085 0.16227 0.16765 0.17232 Eigenvalues --- 0.19117 0.19526 0.20909 0.22047 0.22293 Eigenvalues --- 0.22807 0.22996 0.23102 0.23794 0.24273 Eigenvalues --- 0.24412 0.24618 0.24906 0.24996 0.25005 Eigenvalues --- 0.25628 0.25747 0.25954 0.26222 0.27875 Eigenvalues --- 0.29618 0.29812 0.30648 0.31202 0.32199 Eigenvalues --- 0.33607 0.34650 0.34712 0.34996 0.35043 Eigenvalues --- 0.35126 0.35199 0.35423 0.35852 0.35952 Eigenvalues --- 0.35993 0.36014 0.36025 0.36043 0.36196 Eigenvalues --- 0.36487 0.36506 0.36587 0.37174 0.38589 Eigenvalues --- 0.39224 0.40771 0.41790 0.42628 0.42922 Eigenvalues --- 0.43556 0.44294 0.46133 0.46514 0.47145 Eigenvalues --- 0.47281 0.47628 0.48023 0.48301 0.48494 Eigenvalues --- 0.48846 0.50247 0.51231 0.52534 0.52847 Eigenvalues --- 0.53172 0.53731 0.54951 0.56216 0.61348 Eigenvalues --- 0.64413 0.69441 1.29157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.49193467D-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= 1.60405845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 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1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 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2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 -0.00000 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-0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.315958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900809 8.090828 6.694007 2 9 0 -1.723562 11.016858 3.033711 3 9 0 2.311071 9.211214 -0.086316 4 8 0 1.182463 8.320941 4.470126 5 7 0 1.081546 11.278813 4.989410 6 7 0 2.355170 11.067783 5.378232 7 7 0 2.183473 13.004694 4.225256 8 7 0 -0.474358 7.323297 6.509530 9 7 0 3.564433 4.011048 12.041789 10 6 0 2.971864 12.129504 4.897501 11 6 0 1.001240 12.430682 4.301019 12 6 0 0.044788 10.309815 5.235368 13 6 0 0.064243 9.133169 4.230340 14 6 0 -1.252297 8.309450 4.388237 15 6 0 -1.246149 7.079338 3.480128 16 6 0 -1.420549 7.885673 5.816486 17 6 0 -2.169518 7.368988 8.064570 18 6 0 -0.874064 7.026971 7.792590 19 6 0 2.813728 4.524093 11.323216 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191085 6.311928 10.084728 22 6 0 0.701804 5.700161 10.942717 23 6 0 1.886974 5.155140 10.439308 24 6 0 2.163010 5.231942 9.071964 25 6 0 1.260695 5.843378 8.221585 26 6 0 0.183183 9.635527 2.803988 27 6 0 1.216686 9.193186 1.984998 28 6 0 1.305857 9.653681 0.684410 29 6 0 0.399076 10.549147 0.148836 30 6 0 -0.633362 11.001707 0.958262 31 6 0 -0.719152 10.539126 2.255747 32 1 0 4.028223 12.281022 5.043814 33 1 0 0.073653 12.798908 3.895201 34 1 0 1.028588 7.882510 5.322463 35 1 0 -2.084134 8.959735 4.117386 36 1 0 -2.727631 7.220839 8.972574 37 1 0 -1.093699 6.747374 10.489815 38 1 0 0.493857 5.647006 12.001419 39 1 0 3.079515 4.811045 8.684768 40 1 0 1.467189 5.898194 7.163164 41 1 0 1.944547 8.498189 2.371677 42 1 0 0.505966 10.884644 -0.871748 43 1 0 -1.366766 11.708213 0.598879 44 1 0 -0.910039 10.827569 5.197711 45 1 0 0.190147 9.913114 6.237514 46 1 0 -0.388037 6.452612 3.714416 47 1 0 -2.155330 6.497335 3.620381 48 1 0 -1.183283 7.378040 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831700 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378480 3.429579 5.616912 3.004804 0.000000 6 N 6.182138 4.704830 5.771488 3.121704 1.348271 7 N 7.489375 4.542708 5.744252 4.795782 2.185598 8 N 2.551627 5.223429 7.404595 2.810608 4.514167 9 N 9.329670 12.577350 13.255322 9.032111 10.426945 10 C 7.350280 5.172883 5.813046 4.229628 2.074951 11 C 6.307671 3.321071 5.597262 4.117209 1.344296 12 C 3.965863 2.911059 5.887554 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753669 3.991400 5.469756 2.901694 5.033059 16 C 1.733004 4.199997 7.108103 2.962738 4.296269 17 C 1.712975 6.230198 9.481900 5.006198 5.942454 18 C 2.538971 6.267996 8.774575 4.116118 5.455308 19 C 8.173562 11.465552 12.345006 8.002619 9.420392 20 C 3.976235 7.543408 9.508924 4.793167 6.229237 21 C 4.690851 8.614040 10.868155 6.119357 7.228541 22 C 6.061819 9.833720 11.685752 6.999568 8.167462 23 C 6.750438 10.111310 11.288063 6.793362 8.237080 24 C 6.282529 9.221236 9.986522 5.628525 7.375735 25 C 4.970175 7.911050 9.025898 4.496430 6.326374 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351671 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068766 1.341734 4.015355 4.606994 29 C 7.731225 3.612043 2.345440 4.924647 4.942604 30 C 6.820066 2.344409 3.600930 4.776706 4.389516 31 C 5.518328 1.357313 4.053500 3.666055 3.355974 32 H 8.263919 6.222673 6.220174 4.910164 3.112923 33 H 6.232717 2.673547 5.807760 4.648892 2.126930 34 H 4.167097 4.757820 5.715340 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119551 10.555264 6.063918 6.844163 37 H 4.413465 8.615027 11.380576 6.625230 7.451180 38 H 6.757562 10.685131 12.732603 8.021501 9.012818 39 H 7.105236 9.670372 9.842962 5.803565 7.712300 40 H 4.909905 7.309856 8.015185 3.633623 5.815925 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755123 4.498988 2.583733 5.963710 5.902528 43 H 7.251851 2.556108 4.497887 5.740971 5.045333 44 H 3.700246 2.319600 6.396022 3.345315 2.052662 45 H 3.617060 3.891644 6.706848 2.577473 2.053653 46 H 4.227971 4.804095 5.416699 2.555039 5.203605 47 H 3.541488 4.577848 6.407299 3.897239 5.934150 48 H 4.647006 3.727065 4.682897 3.259814 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827757 6.675346 0.000000 9 N 9.780736 11.995453 7.608464 0.000000 10 C 1.318584 1.356256 6.129821 10.830572 0.000000 11 C 2.202501 1.316399 5.756760 11.720909 2.080831 12 C 2.435731 3.585620 3.288205 9.919159 3.463119 13 C 3.210721 4.413600 2.959803 9.975279 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699121 6.886752 3.135674 10.288738 6.730880 16 C 4.957211 6.459517 1.300712 8.866631 6.176400 17 C 6.431974 8.090120 2.300827 7.744174 7.689385 18 C 5.708347 7.603129 1.376160 6.844833 7.014879 19 C 8.852852 11.076951 6.466733 1.158931 9.957765 20 C 6.183377 8.269084 2.455417 5.378753 7.478785 21 C 7.159097 9.206794 3.726279 4.819549 8.411644 22 C 7.906230 10.033734 4.865294 3.500815 9.112313 23 C 7.796990 10.015880 5.071485 2.586650 8.973871 24 C 6.909242 9.160058 4.230313 3.503488 8.102885 25 C 6.047887 8.252672 2.851614 4.822717 7.313891 26 C 3.660002 4.168027 4.416991 11.331575 4.287127 27 C 4.040334 4.525597 5.179527 11.554458 4.492804 28 C 5.013253 4.953493 6.521647 12.881402 5.162888 29 C 5.607305 5.082419 7.185222 13.935873 5.627307 30 C 5.335899 4.756024 6.661273 13.759918 5.457763 31 C 4.413711 4.287567 5.338178 12.519246 4.809549 32 H 2.093536 2.144024 6.855698 10.843395 1.077154 33 H 3.225135 2.145373 6.092401 12.481142 3.138843 34 H 3.450926 5.364176 1.995168 8.158925 4.689762 35 H 5.073560 5.880969 3.315367 10.917507 6.018233 36 H 7.318000 8.950360 3.339809 7.701487 8.554849 37 H 7.529203 9.441324 4.069145 5.620881 8.761854 38 H 8.758762 10.837854 5.823078 3.479429 9.931210 39 H 7.113692 9.371553 4.865499 3.484929 8.241044 40 H 5.540680 7.723127 2.495549 5.635666 6.799006 41 H 3.976279 4.878670 4.934906 10.782835 4.541102 42 H 6.520379 5.769583 8.253938 14.945232 6.396449 43 H 6.091402 5.237908 7.413479 14.645930 6.122038 44 H 3.279006 3.905811 3.767043 10.645528 4.105402 45 H 2.599798 4.192899 2.687510 8.939227 3.800785 46 H 5.620789 7.057152 2.928857 9.535638 6.701919 47 H 6.657600 7.844540 3.443118 10.479381 7.722725 48 H 5.898794 6.796931 4.135822 11.232200 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059658 4.642844 4.775285 3.903996 4.685469 18 C 6.701337 4.261541 4.243361 3.657517 4.328801 19 C 10.728957 8.843274 8.894500 8.885686 9.193797 20 C 7.539321 5.241577 5.256563 4.914257 5.440713 21 C 8.503651 6.289279 6.503727 6.129133 6.732223 22 C 9.460535 7.365760 7.566243 7.320390 7.834978 23 C 9.560159 7.552835 7.595943 7.511335 7.870781 24 C 8.713982 6.707543 6.562448 6.562978 6.804694 25 C 7.670119 5.508628 5.308885 5.204920 5.503933 26 C 3.274631 2.526941 1.516902 2.515737 3.005704 27 C 3.986447 3.631132 2.524537 3.557025 3.573418 28 C 4.569944 4.767812 3.792909 4.697814 4.577774 29 C 4.598195 5.104470 4.333103 5.071075 5.083684 30 C 3.985965 4.385458 3.832047 4.404096 4.703222 31 C 3.274274 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707065 5.884526 34 H 4.661541 2.620545 1.920115 2.501499 3.035410 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929083 5.585229 5.825835 4.937390 5.690499 37 H 8.659673 6.449523 6.798078 6.300355 7.019198 38 H 10.274816 8.229392 8.528046 8.252163 8.814283 39 H 9.033014 7.165500 6.900329 7.033037 7.137562 40 H 7.147194 5.020161 4.586368 4.572743 4.724622 41 H 4.480702 3.884816 2.719074 3.784435 3.663651 42 H 5.421536 6.151421 5.412401 6.114782 6.040619 43 H 4.453679 5.044308 4.676125 5.091555 5.453680 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206710 46 H 6.165348 4.168771 2.766970 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712340 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934836 3.752698 2.447982 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277343 6.743691 27 C 4.831656 7.194114 6.541548 10.561879 7.379019 28 C 6.074319 8.471412 7.885296 11.906744 8.755039 29 C 6.521303 8.908981 8.511967 12.922793 9.527378 30 C 5.825090 8.127487 7.909773 12.699377 9.051039 31 C 4.495735 6.774641 6.558648 11.440317 7.717161 32 H 7.043098 8.465521 7.693714 10.053647 7.990197 33 H 5.483052 7.204130 7.028731 11.452335 8.019241 34 H 2.498468 4.243906 3.233196 7.104556 3.827134 35 H 2.116813 4.256528 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595803 2.931686 37 H 4.821053 2.724996 2.720558 4.572256 2.154460 38 H 6.850545 5.055449 4.635704 2.665088 3.396883 39 H 6.158810 5.871972 4.619209 2.667282 3.396724 40 H 3.755348 4.025097 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832546 6.940996 42 H 7.578771 9.968743 9.584199 13.946308 10.596233 43 H 6.468240 8.672360 8.596875 13.568328 9.808871 44 H 3.049304 4.665507 4.602091 9.545788 5.747061 45 H 2.623380 3.921572 3.446828 7.860603 4.308930 46 H 2.745623 4.789286 4.147001 8.477283 5.020557 47 H 2.700049 4.528885 4.396531 9.376507 5.559698 48 H 3.427316 5.715030 5.377691 10.154624 6.478370 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012214 9.055109 9.015259 7.911941 6.700134 27 C 8.711435 9.628451 9.393108 8.173865 7.079419 28 C 10.088317 11.010362 10.757910 9.520376 8.445677 29 C 10.817776 11.836899 11.713368 10.535955 9.383812 30 C 10.270444 11.383251 11.420363 10.341279 9.107781 31 C 8.912969 10.044807 10.136562 9.106804 7.846086 32 H 8.879384 9.442979 9.191001 8.330339 7.694199 33 H 8.970019 10.022688 10.224513 9.403365 8.276839 34 H 5.160766 6.037938 5.861525 4.729818 3.552019 35 H 6.797330 8.060485 8.379221 7.515485 6.143615 36 H 2.914974 4.237328 5.264314 5.280526 4.285805 37 H 1.080935 2.127347 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101434 8.733039 7.457208 6.460425 42 H 11.892854 12.903442 12.754387 11.557519 10.424619 43 H 10.976496 12.139632 12.262286 11.233636 9.970230 44 H 6.692597 7.867240 8.214261 7.467564 6.220777 45 H 5.283458 6.336379 6.570587 5.817187 4.652457 46 H 6.374909 7.348624 7.216875 6.058151 4.837774 47 H 6.758729 7.900336 8.039868 7.068878 5.767839 48 H 7.786848 8.873849 8.856191 7.736207 6.466023 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176852 5.176470 5.772227 6.334897 6.329199 33 H 3.348092 4.237528 4.660468 4.382075 3.515027 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235677 8.262809 9.533175 9.935405 9.105499 37 H 8.309259 9.146135 10.504782 11.118349 10.448050 38 H 10.029833 10.650191 12.032767 12.826679 12.324559 39 H 8.139284 8.219501 9.518546 10.628861 10.573960 40 H 5.883770 6.142729 7.490258 8.483692 8.304153 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359483 3.616181 4.721976 5.487669 5.324550 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774521 0.000000 33 H 2.902235 4.150439 0.000000 34 H 4.417799 5.331263 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507373 0.000000 36 H 7.756338 9.310326 8.046226 5.279233 5.197182 37 H 9.072901 9.301304 9.026223 5.700365 6.817870 38 H 10.971889 10.242567 10.818366 7.063417 8.931863 39 H 9.411327 8.364038 9.786782 4.994526 8.045860 40 H 7.099371 7.196598 7.761532 2.741908 5.591215 41 H 3.357700 5.078568 4.931283 3.150425 4.414837 42 H 3.376614 7.024959 5.155105 6.903202 5.941830 43 H 2.128704 7.013664 3.759012 6.533450 4.522017 44 H 2.962227 5.150014 2.559367 3.528061 2.456503 45 H 4.131972 4.665055 3.718577 2.379843 3.252112 46 H 4.351660 7.432430 6.365636 2.576287 3.053653 47 H 4.501212 8.585659 6.689822 3.866928 2.513066 48 H 3.200018 7.616000 5.753004 3.671873 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279457 0.000000 38 H 4.693489 2.452772 0.000000 39 H 6.293877 4.941991 4.287730 0.000000 40 H 4.756036 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843101 10.147200 7.398533 5.472311 42 H 10.990464 12.196763 13.897893 11.612009 9.505179 43 H 9.597252 11.068654 13.046765 11.520501 9.212896 44 H 5.528267 6.684915 8.666003 8.017148 5.814891 45 H 4.821029 5.454560 7.177361 6.353628 4.313611 46 H 5.806212 6.818422 8.372643 6.278778 3.955136 47 H 5.431110 6.955480 8.830801 7.476308 5.102247 48 H 6.719066 8.079677 9.865098 7.988549 5.618520 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768568 0.000000 46 H 3.380574 6.440112 6.187554 4.648968 4.321504 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322965 5.107476 4.707065 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246575132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848304374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 -0.000017 0.000021 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1995 1023. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3333 646. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000326 0.000001235 -0.000000279 2 9 0.000001210 0.000001529 0.000000543 3 9 0.000000533 0.000000455 0.000000255 4 8 -0.000000022 -0.000000183 0.000000008 5 7 0.000001187 -0.000000127 0.000000702 6 7 0.000001262 -0.000000910 0.000000761 7 7 0.000002050 -0.000000519 0.000001131 8 7 -0.000000642 0.000000098 -0.000000159 9 7 -0.000002313 -0.000003107 -0.000000952 10 6 0.000001662 -0.000001101 0.000001011 11 6 0.000001784 -0.000000057 0.000000937 12 6 0.000000780 0.000000121 0.000000434 13 6 0.000000328 0.000000558 0.000000202 14 6 -0.000000003 0.000000945 -0.000000140 15 6 -0.000000563 0.000001165 -0.000000424 16 6 -0.000000324 0.000000721 -0.000000206 17 6 -0.000000462 0.000000504 -0.000000397 18 6 -0.000000752 -0.000000081 -0.000000471 19 6 -0.000002074 -0.000002542 -0.000000898 20 6 -0.000001125 -0.000000637 -0.000000582 21 6 -0.000001158 -0.000000888 -0.000000591 22 6 -0.000001467 -0.000001486 -0.000000676 23 6 -0.000001788 -0.000001887 -0.000000776 24 6 -0.000001723 -0.000001699 -0.000000785 25 6 -0.000001298 -0.000001149 -0.000000556 26 6 0.000000639 0.000000666 0.000000244 27 6 0.000000463 0.000000439 0.000000192 28 6 0.000000649 0.000000788 0.000000285 29 6 0.000001167 0.000001232 0.000000516 30 6 0.000001340 0.000001518 0.000000558 31 6 0.000001053 0.000001277 0.000000393 32 1 0.000001746 -0.000001575 0.000001078 33 1 0.000002061 0.000000509 0.000001046 34 1 -0.000000306 -0.000000260 -0.000000169 35 1 0.000000230 0.000001443 0.000000006 36 1 -0.000000741 0.000000518 -0.000000423 37 1 -0.000001025 -0.000000545 -0.000000483 38 1 -0.000001570 -0.000001658 -0.000000700 39 1 -0.000001838 -0.000002056 -0.000000783 40 1 -0.000001281 -0.000000959 -0.000000564 41 1 0.000000116 0.000000032 0.000000074 42 1 0.000001334 0.000001462 0.000000604 43 1 0.000001640 0.000001963 0.000000710 44 1 0.000001104 0.000000625 0.000000518 45 1 0.000000598 -0.000000131 0.000000302 46 1 -0.000000889 0.000000761 -0.000000544 47 1 -0.000000862 0.000001576 -0.000000599 48 1 -0.000000383 0.000001416 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000042 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 2.05D-11 DEPred=-1.32D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00235 0.00256 0.00348 0.00679 Eigenvalues --- 0.00853 0.01134 0.01364 0.01696 0.01742 Eigenvalues --- 0.01834 0.01871 0.01951 0.02112 0.02124 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02242 0.02256 0.02267 0.02280 0.02284 Eigenvalues --- 0.02301 0.02316 0.02317 0.02333 0.02423 Eigenvalues --- 0.02512 0.02613 0.02754 0.03750 0.04613 Eigenvalues --- 0.04826 0.05010 0.05368 0.05470 0.05593 Eigenvalues --- 0.05703 0.05989 0.06468 0.06743 0.07184 Eigenvalues --- 0.07625 0.08181 0.08311 0.09544 0.12781 Eigenvalues --- 0.15000 0.15582 0.15817 0.15918 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16029 0.16086 0.16217 0.16749 0.17228 Eigenvalues --- 0.19092 0.19549 0.20842 0.22047 0.22280 Eigenvalues --- 0.22817 0.22953 0.23096 0.23765 0.24263 Eigenvalues --- 0.24399 0.24619 0.24889 0.24997 0.25006 Eigenvalues --- 0.25627 0.25675 0.25945 0.26230 0.27880 Eigenvalues --- 0.29599 0.29785 0.30644 0.31216 0.32192 Eigenvalues --- 0.33617 0.34651 0.34703 0.34995 0.35042 Eigenvalues --- 0.35126 0.35198 0.35427 0.35851 0.35952 Eigenvalues --- 0.35992 0.36012 0.36026 0.36040 0.36195 Eigenvalues --- 0.36488 0.36506 0.36593 0.37170 0.38556 Eigenvalues --- 0.39222 0.40768 0.41726 0.42581 0.42921 Eigenvalues --- 0.43529 0.44282 0.46132 0.46445 0.47124 Eigenvalues --- 0.47273 0.47628 0.48053 0.48278 0.48479 Eigenvalues --- 0.48848 0.50187 0.51167 0.52428 0.52846 Eigenvalues --- 0.53159 0.53728 0.54929 0.56230 0.61360 Eigenvalues --- 0.64330 0.69283 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.47669417D-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= 1.53261446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91629 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 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-3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 -0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37885 -0.00000 0.00000 -0.00001 -0.00001 -1.37886 D15 2.76645 -0.00000 0.00000 -0.00001 -0.00001 2.76644 D16 0.71756 -0.00000 0.00000 -0.00001 -0.00001 0.71755 D17 1.67710 -0.00000 0.00000 -0.00001 -0.00001 1.67709 D18 -0.46079 -0.00000 0.00000 -0.00001 -0.00001 -0.46080 D19 -2.50968 -0.00000 0.00000 -0.00001 -0.00001 -2.50969 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00632 D25 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 0.00000 0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 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-0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.122047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900789 8.090859 6.694014 2 9 0 -1.723580 11.016834 3.033695 3 9 0 2.311100 9.211241 -0.086302 4 8 0 1.182474 8.320962 4.470135 5 7 0 1.081517 11.278832 4.989415 6 7 0 2.355138 11.067820 5.378257 7 7 0 2.183435 13.004719 4.225262 8 7 0 -0.474352 7.323285 6.509524 9 7 0 3.564409 4.010987 12.041776 10 6 0 2.971826 12.129545 4.897527 11 6 0 1.001207 12.430694 4.301013 12 6 0 0.044768 10.309823 5.235366 13 6 0 0.064246 9.133175 4.230340 14 6 0 -1.252286 8.309439 4.388232 15 6 0 -1.246115 7.079322 3.480130 16 6 0 -1.420539 7.885669 5.816483 17 6 0 -2.169497 7.369020 8.064579 18 6 0 -0.874051 7.026979 7.792590 19 6 0 2.813710 4.524046 11.323206 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191034 6.312011 10.084739 22 6 0 0.701848 5.700230 10.942726 23 6 0 1.886965 5.155109 10.439301 24 6 0 2.162958 5.231828 9.071943 25 6 0 1.260651 5.843280 8.221567 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216702 9.193202 1.985005 28 6 0 1.305875 9.653696 0.684416 29 6 0 0.399083 10.549147 0.148834 30 6 0 -0.633367 11.001694 0.958253 31 6 0 -0.719158 10.539114 2.255738 32 1 0 4.028182 12.281078 5.043854 33 1 0 0.073622 12.798905 3.895179 34 1 0 1.028598 7.882525 5.322469 35 1 0 -2.084129 8.959712 4.117372 36 1 0 -2.727605 7.220884 8.972588 37 1 0 -1.093605 6.747538 10.489835 38 1 0 0.493936 5.647140 12.001438 39 1 0 3.079423 4.810855 8.684735 40 1 0 1.467110 5.898033 7.163135 41 1 0 1.944570 8.498218 2.371691 42 1 0 0.505975 10.884642 -0.871750 43 1 0 -1.366779 11.708187 0.598863 44 1 0 -0.910064 10.827566 5.197699 45 1 0 0.190124 9.913125 6.237514 46 1 0 -0.387999 6.452606 3.714430 47 1 0 -2.155292 6.497311 3.620376 48 1 0 -1.183240 7.378019 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378438 3.429585 5.616913 3.004803 0.000000 6 N 6.182094 4.704840 5.771501 3.121708 1.348271 7 N 7.489332 4.542718 5.744246 4.795776 2.185598 8 N 2.551627 5.223434 7.404596 2.810611 4.514179 9 N 9.329667 12.577370 13.255327 9.032122 10.426989 10 C 7.350235 5.172894 5.813054 4.229628 2.074951 11 C 6.307630 3.321078 5.597251 4.117203 1.344297 12 C 3.965824 2.911061 5.887554 2.415682 1.440250 13 C 3.993437 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753692 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296263 17 C 1.712975 6.230183 9.481898 5.006189 5.942420 18 C 2.538971 6.267992 8.774573 4.116114 5.455299 19 C 8.173559 11.465570 12.345010 8.002629 9.420431 20 C 3.976234 7.543412 9.508923 4.793167 6.229244 21 C 4.690851 8.614017 10.868132 6.119329 7.228487 22 C 6.061819 9.833705 11.685733 6.999548 8.167427 23 C 6.750436 10.111323 11.288065 6.793369 8.237110 24 C 6.282526 9.221275 9.986547 5.628564 7.375825 25 C 4.970172 7.911088 9.025923 4.496471 6.326462 26 C 5.198964 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731217 3.612042 2.345440 4.924648 4.942609 30 C 6.820053 2.344409 3.600930 4.776706 4.389522 31 C 5.518312 1.357313 4.053500 3.666055 3.355980 32 H 8.263873 6.222685 6.220190 4.910165 3.112923 33 H 6.232679 2.673549 5.807738 4.648882 2.126929 34 H 4.167087 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555262 6.063907 6.844123 37 H 4.413466 8.614974 11.380532 6.625178 7.451067 38 H 6.757563 10.685102 12.732570 8.021466 9.012750 39 H 7.105232 9.670433 9.843008 5.803629 7.712440 40 H 4.909898 7.309918 8.015236 3.633710 5.816076 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755115 4.498987 2.583733 5.963711 5.902532 43 H 7.251836 2.556107 4.497887 5.740971 5.045340 44 H 3.700204 2.319600 6.396020 3.345315 2.052662 45 H 3.617013 3.891644 6.706849 2.577474 2.053653 46 H 4.227990 4.804098 5.416713 2.555041 5.203607 47 H 3.541527 4.577845 6.407303 3.897240 5.934151 48 H 4.647028 3.727068 4.682898 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675356 0.000000 9 N 9.780782 11.995507 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830625 0.000000 11 C 2.202501 1.316399 5.756772 11.720958 2.080831 12 C 2.435731 3.585620 3.288217 9.919194 3.463119 13 C 3.210725 4.413598 2.959809 9.975293 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886753 3.135660 10.288712 6.730883 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431934 8.090085 2.300827 7.744169 7.689344 18 C 5.708333 7.603119 1.376160 6.844831 7.014866 19 C 8.852891 11.076997 6.466732 1.158931 9.957809 20 C 6.183378 8.269090 2.455417 5.378751 7.478787 21 C 7.159028 9.206732 3.726273 4.819549 8.411573 22 C 7.906182 10.033693 4.865289 3.500815 9.112263 23 C 7.797019 10.015915 5.071484 2.586650 8.973903 24 C 6.909345 9.160162 4.230318 3.503487 8.102994 25 C 6.047986 8.252769 2.851621 4.822716 7.313993 26 C 3.660012 4.168026 4.416994 11.331588 4.287134 27 C 4.040345 4.525592 5.179529 11.554468 4.492811 28 C 5.013267 4.953490 6.521648 12.881411 5.162899 29 C 5.607320 5.082422 7.185224 13.935884 5.627321 30 C 5.335914 4.756031 6.661275 13.759934 5.457778 31 C 4.413723 4.287572 5.338181 12.519262 4.809561 32 H 2.093536 2.144024 6.855706 10.843449 1.077154 33 H 3.225135 2.145373 6.092412 12.481191 3.138843 34 H 3.450931 5.364176 1.995171 8.158935 4.689764 35 H 5.073564 5.880972 3.315368 10.917510 6.018236 36 H 7.317951 8.950316 3.339809 7.701479 8.554799 37 H 7.529070 9.441195 4.069132 5.620882 8.761714 38 H 8.758674 10.837771 5.823072 3.479429 9.931116 39 H 7.113859 9.371718 4.865507 3.484928 8.241222 40 H 5.540856 7.723290 2.495561 5.635667 6.799183 41 H 3.976287 4.878661 4.934907 10.782841 4.541105 42 H 6.520395 5.769587 8.253939 14.945243 6.396464 43 H 6.091416 5.237919 7.413482 14.645947 6.122054 44 H 3.279005 3.905812 3.767056 10.645564 4.105402 45 H 2.599795 4.192899 2.687524 8.939266 3.800783 46 H 5.620795 7.057154 2.928837 9.535602 6.701924 47 H 6.657604 7.844540 3.443105 10.479349 7.722727 48 H 5.898799 6.796931 4.135809 11.232172 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059627 4.642815 4.775273 3.903996 4.685481 18 C 6.701331 4.261536 4.243358 3.657515 4.328797 19 C 10.729000 8.843305 8.894513 8.885684 9.193773 20 C 7.539330 5.241585 5.256565 4.914256 5.440701 21 C 8.503600 6.289239 6.503701 6.129124 6.732223 22 C 9.460503 7.365736 7.566226 7.320383 7.834973 23 C 9.560192 7.552860 7.595953 7.511333 7.870759 24 C 8.714075 6.707613 6.562486 6.562982 6.804659 25 C 7.670207 5.508699 5.308925 5.204925 5.503898 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986437 3.631131 2.524537 3.557027 3.573423 28 C 4.569935 4.767812 3.792909 4.697815 4.577779 29 C 4.598191 5.104470 4.333103 5.071075 5.083688 30 C 3.985965 4.385459 3.832047 4.404096 4.703225 31 C 3.274275 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661540 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929046 5.585197 5.825822 4.937392 5.690514 37 H 8.659562 6.449435 6.798026 6.300339 7.019210 38 H 10.274749 8.229343 8.528014 8.252153 8.814285 39 H 9.033158 7.165607 6.900389 7.033045 7.137516 40 H 7.147340 5.020283 4.586443 4.572754 4.724570 41 H 4.480690 3.884816 2.719075 3.784438 3.663656 42 H 5.421531 6.151422 5.412401 6.114782 6.040623 43 H 4.453683 5.044309 4.676126 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165348 4.168772 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277354 6.743692 27 C 4.831657 7.194109 6.541545 10.561887 7.379019 28 C 6.074320 8.471408 7.885293 11.906751 8.755039 29 C 6.521302 8.908974 8.511964 12.922803 9.527379 30 C 5.825088 8.127477 7.909769 12.699390 9.051040 31 C 4.495732 6.774630 6.558644 11.440331 7.717163 32 H 7.043091 8.465477 7.693698 10.053693 7.990196 33 H 5.483047 7.204104 7.028728 11.452378 8.019252 34 H 2.498466 4.243897 3.233192 7.104565 3.827134 35 H 2.116813 4.256528 4.325156 9.776912 5.690490 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821042 2.725005 2.720555 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665088 3.396883 39 H 6.158816 5.871964 4.619208 2.667281 3.396724 40 H 3.755355 4.025086 2.674280 4.583379 2.142896 41 H 4.854459 7.114043 6.284530 9.832551 6.940996 42 H 7.578770 9.968737 9.584196 13.946317 10.596233 43 H 6.468237 8.672349 8.596872 13.568342 9.808873 44 H 3.049300 4.665480 4.602088 9.545820 5.747071 45 H 2.623371 3.921536 3.446819 7.860638 4.308939 46 H 2.745621 4.789294 4.146992 8.477249 5.020537 47 H 2.700054 4.528910 4.396533 9.376478 5.559689 48 H 3.427317 5.715042 5.377687 10.154598 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015268 7.911976 6.700169 27 C 8.711411 9.628432 9.393113 8.173896 7.079450 28 C 10.088293 11.010344 10.757914 9.520405 8.445706 29 C 10.817752 11.836882 11.713374 10.535986 9.383842 30 C 10.270421 11.383235 11.420372 10.341313 9.107813 31 C 8.912944 10.044791 10.136572 9.106840 7.846121 32 H 8.879305 9.442921 9.191033 8.330455 7.694305 33 H 8.969977 10.022663 10.224547 9.403449 8.276919 34 H 5.160740 6.037919 5.861532 4.729854 3.552061 35 H 6.797323 8.060481 8.379223 7.515493 6.143624 36 H 2.914982 4.237331 5.264306 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296470 9.101414 8.733042 7.457236 6.460455 42 H 11.892831 12.903424 12.754393 11.557549 10.424647 43 H 10.976473 12.139616 12.262296 11.233671 9.970263 44 H 6.692563 7.867221 8.214288 7.467631 6.220843 45 H 5.283412 6.336353 6.570616 5.817267 4.652540 46 H 6.374904 7.348612 7.216844 6.058104 4.837727 47 H 6.758746 7.900342 8.039844 7.068827 5.767788 48 H 7.786845 8.873840 8.856168 7.736173 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176862 5.176481 5.772243 6.334916 6.329217 33 H 3.348080 4.237509 4.660449 4.382058 3.515015 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105489 37 H 8.309209 9.146088 10.504736 11.118302 10.448001 38 H 10.029802 10.650158 12.032735 12.826647 12.324528 39 H 8.139341 8.219555 9.518596 10.628914 10.574016 40 H 5.883835 6.142791 7.490313 8.483746 8.304211 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616193 4.721988 5.487679 5.324559 47 H 3.997925 4.616558 5.528318 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331266 5.207679 0.000000 35 H 2.797023 7.017848 4.409610 3.507372 0.000000 36 H 7.756326 9.310272 8.046196 5.279223 5.197183 37 H 9.072850 9.301154 9.026126 5.700316 6.817854 38 H 10.971858 10.242460 10.818310 7.063387 8.931856 39 H 9.411385 8.364232 9.786911 4.994584 8.045874 40 H 7.099433 7.196784 7.761661 2.741998 5.591230 41 H 3.357700 5.078574 4.931264 3.150424 4.414838 42 H 3.376613 7.024980 5.155088 6.903201 5.941829 43 H 2.128704 7.013683 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379849 3.252111 46 H 4.351667 7.432436 6.365632 2.576278 3.053653 47 H 4.501210 8.585662 6.689818 3.866923 2.513064 48 H 3.200021 7.616004 5.752998 3.671862 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293859 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843056 10.147167 7.398585 5.472373 42 H 10.990457 12.196716 13.897861 11.612059 9.505231 43 H 9.597240 11.068604 13.046734 11.520557 9.212952 44 H 5.528236 6.684834 8.665961 8.017246 5.814997 45 H 4.820988 5.454459 7.177307 6.353746 4.313749 46 H 5.806223 6.818429 8.372639 6.278717 3.955066 47 H 5.431140 6.955521 8.830821 7.476236 5.102164 48 H 6.719081 8.079683 9.865094 7.988505 5.618474 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768567 0.000000 46 H 3.380586 6.440123 6.187561 4.648969 4.321501 47 H 4.729875 6.819839 6.074910 4.773851 4.900834 48 H 3.322964 5.107480 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244855108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846584362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000022 0.000020 -0.000027 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 0.000001157 -0.000000164 2 9 0.000001250 0.000001532 0.000000526 3 9 0.000000560 0.000000445 0.000000227 4 8 0.000000032 -0.000000116 0.000000028 5 7 0.000001296 -0.000000331 0.000000715 6 7 0.000001059 -0.000000803 0.000000678 7 7 0.000002255 -0.000000567 0.000001250 8 7 -0.000000643 0.000000136 -0.000000501 9 7 -0.000002408 -0.000002995 -0.000001048 10 6 0.000001700 -0.000000988 0.000000897 11 6 0.000001781 -0.000000151 0.000001069 12 6 0.000000868 0.000000194 0.000000372 13 6 0.000000180 0.000000376 0.000000064 14 6 0.000000015 0.000001038 -0.000000123 15 6 -0.000000612 0.000001263 -0.000000369 16 6 -0.000000204 0.000000603 -0.000000158 17 6 -0.000000816 0.000000471 -0.000000362 18 6 -0.000000725 0.000000092 -0.000000442 19 6 -0.000001882 -0.000002698 -0.000000714 20 6 -0.000001083 -0.000000717 -0.000000464 21 6 -0.000001224 -0.000000892 -0.000000578 22 6 -0.000001625 -0.000001484 -0.000000710 23 6 -0.000001722 -0.000001931 -0.000000740 24 6 -0.000001611 -0.000001690 -0.000000746 25 6 -0.000001402 -0.000001031 -0.000000692 26 6 0.000000632 0.000000712 0.000000287 27 6 0.000000478 0.000000398 0.000000221 28 6 0.000000678 0.000000722 0.000000357 29 6 0.000001203 0.000001264 0.000000438 30 6 0.000001294 0.000001545 0.000000589 31 6 0.000000982 0.000001314 0.000000472 32 1 0.000001717 -0.000001576 0.000001059 33 1 0.000001956 0.000000550 0.000000995 34 1 -0.000000276 -0.000000340 -0.000000116 35 1 0.000000238 0.000001438 -0.000000006 36 1 -0.000000743 0.000000551 -0.000000459 37 1 -0.000001008 -0.000000612 -0.000000489 38 1 -0.000001581 -0.000001687 -0.000000659 39 1 -0.000001777 -0.000002032 -0.000000800 40 1 -0.000001244 -0.000000907 -0.000000609 41 1 0.000000104 0.000000034 0.000000052 42 1 0.000001333 0.000001470 0.000000576 43 1 0.000001645 0.000001965 0.000000712 44 1 0.000000990 0.000000664 0.000000497 45 1 0.000000634 -0.000000147 0.000000347 46 1 -0.000000850 0.000000755 -0.000000529 47 1 -0.000000832 0.000001581 -0.000000593 48 1 -0.000000393 0.000001427 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002995 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000048 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 DE= 3.46D-11 DEPred=-3.12D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00171 0.00258 0.00352 0.00689 Eigenvalues --- 0.00863 0.01138 0.01375 0.01696 0.01754 Eigenvalues --- 0.01838 0.01882 0.01951 0.02112 0.02124 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02238 Eigenvalues --- 0.02246 0.02256 0.02267 0.02281 0.02285 Eigenvalues --- 0.02301 0.02316 0.02317 0.02333 0.02427 Eigenvalues --- 0.02512 0.02613 0.02761 0.03755 0.04611 Eigenvalues --- 0.04926 0.05007 0.05368 0.05497 0.05596 Eigenvalues --- 0.05703 0.05987 0.06482 0.06754 0.07241 Eigenvalues --- 0.07626 0.08190 0.08308 0.09547 0.12789 Eigenvalues --- 0.15150 0.15594 0.15831 0.15922 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16028 0.16087 0.16223 0.16789 0.17222 Eigenvalues --- 0.19116 0.19537 0.20950 0.22047 0.22297 Eigenvalues --- 0.22801 0.23012 0.23105 0.23819 0.24275 Eigenvalues --- 0.24419 0.24619 0.24909 0.24997 0.25006 Eigenvalues --- 0.25637 0.25759 0.25955 0.26228 0.27880 Eigenvalues --- 0.29628 0.29828 0.30663 0.31205 0.32203 Eigenvalues --- 0.33610 0.34648 0.34725 0.34998 0.35043 Eigenvalues --- 0.35126 0.35201 0.35424 0.35852 0.35952 Eigenvalues --- 0.35993 0.36019 0.36026 0.36044 0.36198 Eigenvalues --- 0.36489 0.36506 0.36584 0.37184 0.38630 Eigenvalues --- 0.39230 0.40775 0.41821 0.42701 0.42922 Eigenvalues --- 0.43563 0.44293 0.46133 0.46499 0.47168 Eigenvalues --- 0.47286 0.47625 0.48030 0.48298 0.48482 Eigenvalues --- 0.48846 0.50249 0.51222 0.52482 0.52853 Eigenvalues --- 0.53176 0.53721 0.54970 0.56223 0.61358 Eigenvalues --- 0.64461 0.69534 1.29225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.72611266D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52181 0.47819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.420824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090849 6.694013 2 9 0 -1.723572 11.016845 3.033701 3 9 0 2.311087 9.211226 -0.086308 4 8 0 1.182469 8.320954 4.470133 5 7 0 1.081530 11.278825 4.989413 6 7 0 2.355151 11.067805 5.378249 7 7 0 2.183454 13.004707 4.225258 8 7 0 -0.474355 7.323291 6.509527 9 7 0 3.564420 4.011012 12.041779 10 6 0 2.971843 12.129527 4.897517 11 6 0 1.001223 12.430688 4.301013 12 6 0 0.044776 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246130 7.079330 3.480131 16 6 0 -1.420544 7.885673 5.816486 17 6 0 -2.169506 7.369009 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813719 4.524065 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191059 6.311968 10.084734 22 6 0 0.701826 5.700192 10.942721 23 6 0 1.886969 5.155121 10.439303 24 6 0 2.162983 5.231884 9.071952 25 6 0 1.260673 5.843329 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653687 0.684413 29 6 0 0.399080 10.549144 0.148834 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719155 10.539119 2.255741 32 1 0 4.028201 12.281053 5.043840 33 1 0 0.073638 12.798905 3.895183 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084132 8.959723 4.117379 36 1 0 -2.727616 7.220868 8.972584 37 1 0 -1.093651 6.747455 10.489825 38 1 0 0.493897 5.647069 12.001427 39 1 0 3.079468 4.810949 8.684749 40 1 0 1.467150 5.898115 7.163149 41 1 0 1.944559 8.498205 2.371686 42 1 0 0.505971 10.884639 -0.871750 43 1 0 -1.366774 11.708197 0.598868 44 1 0 -0.910053 10.827569 5.197703 45 1 0 0.190133 9.913122 6.237514 46 1 0 -0.388016 6.452609 3.714426 47 1 0 -2.155309 6.497322 3.620380 48 1 0 -1.183259 7.378028 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831687 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378455 3.429583 5.616913 3.004803 0.000000 6 N 6.182112 4.704837 5.771500 3.121706 1.348271 7 N 7.489350 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514174 9 N 9.329668 12.577362 13.255322 9.032116 10.426971 10 C 7.350254 5.172891 5.813053 4.229627 2.074951 11 C 6.307648 3.321075 5.597255 4.117204 1.344296 12 C 3.965841 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006193 5.942435 18 C 2.538971 6.267995 8.774573 4.116115 5.455303 19 C 8.173561 11.465563 12.345006 8.002624 9.420415 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614031 10.868142 6.119342 7.228516 22 C 6.061819 9.833715 11.685741 6.999558 8.167447 23 C 6.750437 10.111318 11.288062 6.793365 8.237098 24 C 6.282528 9.221257 9.986532 5.628544 7.375782 25 C 4.970174 7.911070 9.025908 4.496450 6.326419 26 C 5.198970 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820059 2.344409 3.600930 4.776706 4.389520 31 C 5.518319 1.357313 4.053500 3.666056 3.355979 32 H 8.263891 6.222682 6.220188 4.910164 3.112923 33 H 6.232697 2.673547 5.807744 4.648884 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555262 6.063911 6.844140 37 H 4.413465 8.615004 11.380554 6.625204 7.451125 38 H 6.757563 10.685120 12.732586 8.021483 9.012787 39 H 7.105234 9.670403 9.842982 5.803597 7.712372 40 H 4.909901 7.309887 8.015208 3.633666 5.816001 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902532 43 H 7.251843 2.556107 4.497887 5.740971 5.045338 44 H 3.700222 2.319600 6.396021 3.345315 2.052662 45 H 3.617032 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416706 2.555040 5.203606 47 H 3.541511 4.577847 6.407301 3.897240 5.934151 48 H 4.647019 3.727067 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675352 0.000000 9 N 9.780761 11.995483 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830601 0.000000 11 C 2.202501 1.316399 5.756767 11.720938 2.080831 12 C 2.435731 3.585620 3.288213 9.919180 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288721 6.730882 16 C 4.957206 6.459514 1.300712 8.866631 6.176396 17 C 6.431950 8.090101 2.300827 7.744172 7.689361 18 C 5.708338 7.603124 1.376160 6.844832 7.014871 19 C 8.852873 11.076977 6.466732 1.158931 9.957789 20 C 6.183377 8.269088 2.455417 5.378752 7.478786 21 C 7.159062 9.206765 3.726276 4.819549 8.411609 22 C 7.906207 10.033716 4.865291 3.500815 9.112289 23 C 7.797005 10.015900 5.071484 2.586650 8.973889 24 C 6.909295 9.160112 4.230315 3.503487 8.102941 25 C 6.047937 8.252721 2.851617 4.822717 7.313942 26 C 3.660010 4.168026 4.416993 11.331582 4.287132 27 C 4.040344 4.525594 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881405 5.162897 29 C 5.607317 5.082421 7.185223 13.935878 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287571 5.338180 12.519255 4.809558 32 H 2.093536 2.144024 6.855702 10.843423 1.077154 33 H 3.225135 2.145373 6.092409 12.481172 3.138843 34 H 3.450930 5.364175 1.995169 8.158930 4.689763 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317970 8.950335 3.339809 7.701484 8.554819 37 H 7.529136 9.441262 4.069139 5.620881 8.761784 38 H 8.758718 10.837816 5.823075 3.479429 9.931164 39 H 7.113778 9.371637 4.865503 3.484929 8.241134 40 H 5.540768 7.723208 2.495554 5.635666 6.799095 41 H 3.976286 4.878664 4.934906 10.782836 4.541105 42 H 6.520392 5.769586 8.253938 14.945237 6.396461 43 H 6.091413 5.237916 7.413481 14.645939 6.122050 44 H 3.279005 3.905812 3.767052 10.645550 4.105402 45 H 2.599795 4.192899 2.687519 8.939251 3.800784 46 H 5.620792 7.057152 2.928844 9.535615 6.701922 47 H 6.657603 7.844540 3.443109 10.479361 7.722726 48 H 5.898798 6.796931 4.135814 11.232182 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059641 4.642828 4.775278 3.903996 4.685475 18 C 6.701335 4.261539 4.243360 3.657516 4.328798 19 C 10.728982 8.843293 8.894508 8.885685 9.193781 20 C 7.539327 5.241583 5.256565 4.914256 5.440705 21 C 8.503629 6.289261 6.503714 6.129129 6.732221 22 C 9.460523 7.365751 7.566236 7.320386 7.834973 23 C 9.560179 7.552851 7.595949 7.511334 7.870767 24 C 8.714031 6.707581 6.562467 6.562979 6.804673 25 C 7.670164 5.508666 5.308905 5.204922 5.503912 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577776 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929063 5.585211 5.825828 4.937391 5.690507 37 H 8.659621 6.449481 6.798053 6.300348 7.019203 38 H 10.274787 8.229371 8.528031 8.252158 8.814282 39 H 9.033088 7.165556 6.900359 7.033040 7.137535 40 H 7.147267 5.020223 4.586405 4.572747 4.724593 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511966 12.922798 9.527378 30 C 5.825089 8.127482 7.909771 12.699384 9.051040 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043093 8.465495 7.693704 10.053671 7.990196 33 H 5.483050 7.204118 7.028732 11.452361 8.019250 34 H 2.498466 4.243901 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025092 2.674281 4.583379 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568336 9.808873 44 H 3.049303 4.665493 4.602091 9.545808 5.747069 45 H 2.623374 3.921551 3.446824 7.860625 4.308937 46 H 2.745622 4.789290 4.146994 8.477261 5.020544 47 H 2.700051 4.528898 4.396531 9.376489 5.559691 48 H 3.427317 5.715037 5.377688 10.154607 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012202 9.055101 9.015264 7.911958 6.700151 27 C 8.711423 9.628441 9.393109 8.173879 7.079433 28 C 10.088305 11.010352 10.757911 9.520389 8.445690 29 C 10.817764 11.836891 11.713371 10.535970 9.383826 30 C 10.270434 11.383244 11.420368 10.341296 9.107797 31 C 8.912958 10.044801 10.136568 9.106822 7.846103 32 H 8.879344 9.442950 9.191017 8.330397 7.694251 33 H 8.970003 10.022681 10.224535 9.403410 8.276881 34 H 5.160752 6.037928 5.861529 4.729836 3.552040 35 H 6.797327 8.060484 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101423 8.733039 7.457220 6.460439 42 H 11.892843 12.903433 12.754390 11.557532 10.424632 43 H 10.976486 12.139626 12.262292 11.233654 9.970246 44 H 6.692584 7.867234 8.214279 7.467601 6.220812 45 H 5.283438 6.336369 6.570605 5.817230 4.652501 46 H 6.374903 7.348614 7.216855 6.058123 4.837746 47 H 6.758735 7.900336 8.039852 7.068848 5.767810 48 H 7.786845 8.873842 8.856176 7.736186 6.466004 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235671 8.262805 9.533171 9.935402 9.105494 37 H 8.309235 9.146112 10.504760 11.118327 10.448027 38 H 10.029819 10.650174 12.032751 12.826664 12.324545 39 H 8.139312 8.219526 9.518569 10.628886 10.573987 40 H 5.883801 6.142758 7.490284 8.483717 8.304181 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310293 8.046212 5.279227 5.197182 37 H 9.072878 9.301228 9.026180 5.700340 6.817863 38 H 10.971875 10.242513 10.818344 7.063402 8.931861 39 H 9.411356 8.364136 9.786849 4.994555 8.045866 40 H 7.099401 7.196691 7.761597 2.741952 5.591221 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024975 5.155093 6.903201 5.941830 43 H 2.128704 7.013678 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365632 2.576280 3.053653 47 H 4.501211 8.585661 6.689819 3.866924 2.513065 48 H 3.200020 7.616004 5.752999 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279470 0.000000 38 H 4.693493 2.452774 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843078 10.147183 7.398557 5.472340 42 H 10.990460 12.196741 13.897877 11.612032 9.505203 43 H 9.597246 11.068631 13.046752 11.520528 9.212923 44 H 5.528250 6.684879 8.665987 8.017200 5.814946 45 H 4.821006 5.454512 7.177338 6.353691 4.313682 46 H 5.806218 6.818423 8.372637 6.278742 3.955097 47 H 5.431127 6.955499 8.830808 7.476268 5.102202 48 H 6.719074 8.079679 9.865094 7.988523 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245559255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847288499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000016 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1366 823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2197 1121. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 0.000001190 -0.000000273 2 9 0.000001231 0.000001531 0.000000528 3 9 0.000000555 0.000000449 0.000000240 4 8 -0.000000048 -0.000000147 -0.000000015 5 7 0.000001231 -0.000000159 0.000000663 6 7 0.000001221 -0.000000926 0.000000731 7 7 0.000001996 -0.000000532 0.000001152 8 7 -0.000000608 0.000000084 -0.000000237 9 7 -0.000002286 -0.000003111 -0.000000928 10 6 0.000001694 -0.000001093 0.000001013 11 6 0.000001824 -0.000000009 0.000000962 12 6 0.000000776 0.000000145 0.000000423 13 6 0.000000353 0.000000475 0.000000139 14 6 -0.000000046 0.000000978 -0.000000113 15 6 -0.000000577 0.000001191 -0.000000428 16 6 -0.000000362 0.000000743 -0.000000287 17 6 -0.000000527 0.000000474 -0.000000394 18 6 -0.000000772 -0.000000040 -0.000000352 19 6 -0.000002151 -0.000002494 -0.000000960 20 6 -0.000001126 -0.000000647 -0.000000601 21 6 -0.000001163 -0.000000894 -0.000000571 22 6 -0.000001447 -0.000001524 -0.000000678 23 6 -0.000001749 -0.000001912 -0.000000783 24 6 -0.000001683 -0.000001717 -0.000000697 25 6 -0.000001323 -0.000001126 -0.000000547 26 6 0.000000595 0.000000730 0.000000253 27 6 0.000000438 0.000000451 0.000000209 28 6 0.000000678 0.000000746 0.000000320 29 6 0.000001146 0.000001262 0.000000503 30 6 0.000001320 0.000001526 0.000000581 31 6 0.000001085 0.000001238 0.000000427 32 1 0.000001742 -0.000001574 0.000001071 33 1 0.000002057 0.000000484 0.000001052 34 1 -0.000000283 -0.000000285 -0.000000128 35 1 0.000000250 0.000001428 0.000000010 36 1 -0.000000746 0.000000538 -0.000000438 37 1 -0.000001023 -0.000000557 -0.000000482 38 1 -0.000001574 -0.000001654 -0.000000713 39 1 -0.000001852 -0.000002038 -0.000000787 40 1 -0.000001269 -0.000000943 -0.000000600 41 1 0.000000118 0.000000022 0.000000061 42 1 0.000001334 0.000001466 0.000000589 43 1 0.000001649 0.000001959 0.000000708 44 1 0.000001079 0.000000626 0.000000512 45 1 0.000000607 -0.000000119 0.000000329 46 1 -0.000000870 0.000000756 -0.000000535 47 1 -0.000000848 0.000001582 -0.000000596 48 1 -0.000000396 0.000001429 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000001036 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 0.000000025 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 DE= -4.64D-11 DEPred=-2.42D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00152 0.00234 0.00252 0.00348 0.00680 Eigenvalues --- 0.00854 0.01133 0.01367 0.01696 0.01741 Eigenvalues --- 0.01834 0.01873 0.01952 0.02112 0.02125 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02241 0.02256 0.02267 0.02281 0.02285 Eigenvalues --- 0.02302 0.02315 0.02317 0.02333 0.02428 Eigenvalues --- 0.02512 0.02613 0.02756 0.03750 0.04616 Eigenvalues --- 0.04815 0.05010 0.05365 0.05471 0.05593 Eigenvalues --- 0.05703 0.05987 0.06469 0.06745 0.07181 Eigenvalues --- 0.07637 0.08176 0.08306 0.09542 0.12783 Eigenvalues --- 0.14981 0.15579 0.15824 0.15918 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16029 0.16089 0.16212 0.16765 0.17231 Eigenvalues --- 0.19098 0.19536 0.20846 0.22047 0.22280 Eigenvalues --- 0.22825 0.22952 0.23100 0.23763 0.24270 Eigenvalues --- 0.24399 0.24621 0.24894 0.25000 0.25006 Eigenvalues --- 0.25634 0.25677 0.25946 0.26254 0.27879 Eigenvalues --- 0.29603 0.29786 0.30645 0.31215 0.32196 Eigenvalues --- 0.33620 0.34640 0.34713 0.34995 0.35043 Eigenvalues --- 0.35125 0.35196 0.35428 0.35851 0.35952 Eigenvalues --- 0.35992 0.36012 0.36027 0.36041 0.36196 Eigenvalues --- 0.36490 0.36507 0.36589 0.37180 0.38543 Eigenvalues --- 0.39229 0.40762 0.41690 0.42561 0.42921 Eigenvalues --- 0.43539 0.44291 0.46134 0.46484 0.47129 Eigenvalues --- 0.47272 0.47629 0.48062 0.48271 0.48464 Eigenvalues --- 0.48854 0.50152 0.51154 0.52407 0.52848 Eigenvalues --- 0.53166 0.53716 0.54937 0.56231 0.61354 Eigenvalues --- 0.64316 0.69319 1.29064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.31652123D-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= 1.52393860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.143184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900788 8.090858 6.694013 2 9 0 -1.723579 11.016834 3.033696 3 9 0 2.311102 9.211244 -0.086302 4 8 0 1.182475 8.320960 4.470135 5 7 0 1.081517 11.278831 4.989416 6 7 0 2.355139 11.067819 5.378255 7 7 0 2.183431 13.004721 4.225265 8 7 0 -0.474352 7.323283 6.509523 9 7 0 3.564408 4.010989 12.041777 10 6 0 2.971824 12.129546 4.897525 11 6 0 1.001204 12.430694 4.301016 12 6 0 0.044769 10.309821 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252286 8.309437 4.388231 15 6 0 -1.246114 7.079321 3.480128 16 6 0 -1.420539 7.885668 5.816482 17 6 0 -2.169497 7.369020 8.064578 18 6 0 -0.874052 7.026979 7.792589 19 6 0 2.813710 4.524047 11.323206 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191031 6.312017 10.084740 22 6 0 0.701850 5.700236 10.942727 23 6 0 1.886965 5.155110 10.439301 24 6 0 2.162955 5.231823 9.071943 25 6 0 1.260648 5.843274 8.221566 26 6 0 0.183188 9.635531 2.803987 27 6 0 1.216702 9.193203 1.985005 28 6 0 1.305876 9.653698 0.684417 29 6 0 0.399084 10.549149 0.148835 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719157 10.539115 2.255739 32 1 0 4.028180 12.281079 5.043851 33 1 0 0.073617 12.798906 3.895185 34 1 0 1.028598 7.882523 5.322468 35 1 0 -2.084129 8.959710 4.117371 36 1 0 -2.727604 7.220884 8.972588 37 1 0 -1.093599 6.747549 10.489836 38 1 0 0.493941 5.647152 12.001439 39 1 0 3.079417 4.810845 8.684734 40 1 0 1.467105 5.898022 7.163133 41 1 0 1.944571 8.498218 2.371691 42 1 0 0.505976 10.884645 -0.871748 43 1 0 -1.366778 11.708189 0.598864 44 1 0 -0.910064 10.827563 5.197701 45 1 0 0.190125 9.913122 6.237514 46 1 0 -0.387999 6.452604 3.714429 47 1 0 -2.155291 6.497309 3.620374 48 1 0 -1.183239 7.378018 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831674 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378436 3.429584 5.616912 3.004804 0.000000 6 N 6.182094 4.704837 5.771498 3.121708 1.348271 7 N 7.489329 4.542715 5.744247 4.795779 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514179 9 N 9.329666 12.577368 13.255327 9.032121 10.426988 10 C 7.350234 5.172891 5.813052 4.229629 2.074951 11 C 6.307627 3.321076 5.597254 4.117205 1.344296 12 C 3.965823 2.911061 5.887554 2.415682 1.440250 13 C 3.993437 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753693 3.991401 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296263 17 C 1.712975 6.230181 9.481898 5.006189 5.942418 18 C 2.538971 6.267991 8.774573 4.116114 5.455298 19 C 8.173559 11.465568 12.345011 8.002628 9.420430 20 C 3.976234 7.543410 9.508923 4.793167 6.229242 21 C 4.690851 8.614013 10.868131 6.119327 7.228482 22 C 6.061819 9.833702 11.685732 6.999546 8.167422 23 C 6.750436 10.111321 11.288066 6.793369 8.237109 24 C 6.282525 9.221275 9.986550 5.628565 7.375828 25 C 4.970171 7.911089 9.025925 4.496473 6.326465 26 C 5.198964 2.365698 3.614112 2.345787 2.878112 27 C 6.351665 3.615334 2.342722 2.633980 3.659864 28 C 7.500249 4.068766 1.341734 4.015355 4.606996 29 C 7.731216 3.612042 2.345440 4.924648 4.942607 30 C 6.820052 2.344409 3.600930 4.776706 4.389520 31 C 5.518311 1.357313 4.053500 3.666055 3.355979 32 H 8.263873 6.222682 6.220186 4.910166 3.112923 33 H 6.232675 2.673548 5.807744 4.648885 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119532 10.555262 6.063907 6.844121 37 H 4.413466 8.614969 11.380530 6.625174 7.451058 38 H 6.757563 10.685097 12.732568 8.021464 9.012743 39 H 7.105231 9.670434 9.843012 5.803632 7.712446 40 H 4.909898 7.309921 8.015240 3.633715 5.816084 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755115 4.498987 2.583733 5.963711 5.902531 43 H 7.251835 2.556107 4.497887 5.740971 5.045338 44 H 3.700200 2.319601 6.396021 3.345315 2.052662 45 H 3.617013 3.891644 6.706849 2.577473 2.053653 46 H 4.227991 4.804099 5.416714 2.555040 5.203607 47 H 3.541529 4.577845 6.407304 3.897240 5.934151 48 H 4.647028 3.727069 4.682898 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675357 0.000000 9 N 9.780783 11.995506 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830625 0.000000 11 C 2.202501 1.316399 5.756771 11.720957 2.080831 12 C 2.435732 3.585620 3.288216 9.919191 3.463119 13 C 3.210724 4.413599 2.959808 9.975292 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135660 10.288713 6.730883 16 C 4.957204 6.459511 1.300712 8.866630 6.176394 17 C 6.431934 8.090082 2.300827 7.744169 7.689344 18 C 5.708334 7.603118 1.376160 6.844831 7.014866 19 C 8.852892 11.076997 6.466732 1.158931 9.957810 20 C 6.183379 8.269089 2.455417 5.378751 7.478788 21 C 7.159025 9.206726 3.726272 4.819549 8.411569 22 C 7.906179 10.033687 4.865289 3.500815 9.112259 23 C 7.797020 10.015914 5.071484 2.586650 8.973904 24 C 6.909351 9.160167 4.230318 3.503487 8.103000 25 C 6.047992 8.252774 2.851621 4.822716 7.313999 26 C 3.660010 4.168027 4.416994 11.331587 4.287132 27 C 4.040342 4.525594 5.179530 11.554468 4.492810 28 C 5.013263 4.953490 6.521649 12.881411 5.162896 29 C 5.607316 5.082421 7.185224 13.935884 5.627317 30 C 5.335910 4.756029 6.661275 13.759933 5.457774 31 C 4.413720 4.287571 5.338181 12.519261 4.809558 32 H 2.093536 2.144024 6.855708 10.843452 1.077154 33 H 3.225135 2.145373 6.092411 12.481188 3.138843 34 H 3.450933 5.364178 1.995171 8.158935 4.689766 35 H 5.073563 5.880971 3.315368 10.917510 6.018235 36 H 7.317952 8.950313 3.339809 7.701479 8.554799 37 H 7.529063 9.441185 4.069131 5.620882 8.761706 38 H 8.758668 10.837762 5.823071 3.479429 9.931109 39 H 7.113868 9.371727 4.865508 3.484928 8.241232 40 H 5.540866 7.723300 2.495562 5.635667 6.799195 41 H 3.976285 4.878664 4.934908 10.782841 4.541105 42 H 6.520390 5.769586 8.253939 14.945243 6.396460 43 H 6.091412 5.237915 7.413481 14.645946 6.122050 44 H 3.279005 3.905812 3.767054 10.645560 4.105402 45 H 2.599796 4.192899 2.687524 8.939263 3.800784 46 H 5.620794 7.057155 2.928837 9.535603 6.701924 47 H 6.657603 7.844540 3.443105 10.479350 7.722727 48 H 5.898797 6.796931 4.135809 11.232172 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059624 4.642813 4.775273 3.903996 4.685482 18 C 6.701329 4.261534 4.243357 3.657515 4.328798 19 C 10.728998 8.843302 8.894512 8.885684 9.193773 20 C 7.539328 5.241583 5.256565 4.914255 5.440701 21 C 8.503593 6.289233 6.503698 6.129124 6.732224 22 C 9.460497 7.365731 7.566224 7.320382 7.834974 23 C 9.560191 7.552858 7.595952 7.511333 7.870759 24 C 8.714078 6.707614 6.562487 6.562982 6.804659 25 C 7.670210 5.508701 5.308926 5.204926 5.503898 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631131 2.524537 3.557027 3.573423 28 C 4.569937 4.767812 3.792909 4.697815 4.577780 29 C 4.598192 5.104470 4.333103 5.071076 5.083689 30 C 3.985965 4.385459 3.832047 4.404096 4.703225 31 C 3.274275 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827094 3.681034 4.707063 5.884523 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929042 5.585195 5.825821 4.937392 5.690515 37 H 8.659551 6.449427 6.798022 6.300338 7.019212 38 H 10.274740 8.229336 8.528011 8.252152 8.814286 39 H 9.033164 7.165609 6.900392 7.033046 7.137515 40 H 7.147348 5.020288 4.586447 4.572755 4.724568 41 H 4.480693 3.884816 2.719075 3.784438 3.663656 42 H 5.421532 6.151422 5.412401 6.114783 6.040624 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667079 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165349 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277354 6.743691 27 C 4.831657 7.194109 6.541546 10.561887 7.379019 28 C 6.074320 8.471408 7.885294 11.906751 8.755039 29 C 6.521302 8.908973 8.511964 12.922803 9.527378 30 C 5.825088 8.127476 7.909769 12.699389 9.051039 31 C 4.495732 6.774629 6.558644 11.440330 7.717162 32 H 7.043092 8.465478 7.693700 10.053695 7.990198 33 H 5.483046 7.204100 7.028725 11.452375 8.019249 34 H 2.498466 4.243898 3.233192 7.104565 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821041 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665087 3.396883 39 H 6.158816 5.871964 4.619208 2.667281 3.396724 40 H 3.755355 4.025085 2.674280 4.583379 2.142896 41 H 4.854459 7.114043 6.284530 9.832551 6.940996 42 H 7.578770 9.968736 9.584196 13.946317 10.596233 43 H 6.468237 8.672348 8.596871 13.568341 9.808872 44 H 3.049298 4.665476 4.602084 9.545817 5.747067 45 H 2.623371 3.921534 3.446818 7.860635 4.308937 46 H 2.745621 4.789295 4.146992 8.477250 5.020538 47 H 2.700054 4.528911 4.396534 9.376479 5.559690 48 H 3.427317 5.715043 5.377687 10.154598 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015267 7.911977 6.700170 27 C 8.711409 9.628431 9.393113 8.173898 7.079452 28 C 10.088292 11.010342 10.757915 9.520407 8.445708 29 C 10.817750 11.836880 11.713374 10.535988 9.383844 30 C 10.270418 11.383232 11.420371 10.341314 9.107815 31 C 8.912941 10.044788 10.136571 9.106841 7.846122 32 H 8.879302 9.442919 9.191035 8.330463 7.694312 33 H 8.969969 10.022656 10.224544 9.403451 8.276921 34 H 5.160738 6.037918 5.861532 4.729856 3.552063 35 H 6.797322 8.060480 8.379223 7.515494 6.143624 36 H 2.914983 4.237332 5.264306 5.280512 4.285791 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101413 8.733042 7.457239 6.460458 42 H 11.892829 12.903422 12.754393 11.557550 10.424649 43 H 10.976469 12.139613 12.262295 11.233672 9.970264 44 H 6.692556 7.867215 8.214284 7.467630 6.220843 45 H 5.283406 6.336347 6.570613 5.817268 4.652541 46 H 6.374905 7.348613 7.216845 6.058104 4.837727 47 H 6.758748 7.900344 8.039845 7.068826 5.767787 48 H 7.786846 8.873841 8.856168 7.736173 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176860 5.176478 5.772239 6.334911 6.329212 33 H 3.348083 4.237514 4.660453 4.382062 3.515018 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262803 9.533169 9.935398 9.105488 37 H 8.309205 9.146085 10.504733 11.118298 10.447996 38 H 10.029798 10.650156 12.032732 12.826644 12.324524 39 H 8.139344 8.219558 9.518600 10.628917 10.574019 40 H 5.883839 6.142795 7.490318 8.483750 8.304214 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359491 3.616193 4.721989 5.487680 5.324559 47 H 3.997925 4.616559 5.528318 5.915557 5.449094 48 H 2.664475 3.042592 3.799994 4.217544 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797023 7.017847 4.409609 3.507372 0.000000 36 H 7.756325 9.310272 8.046190 5.279223 5.197183 37 H 9.072845 9.301147 9.026113 5.700314 6.817853 38 H 10.971854 10.242455 10.818300 7.063384 8.931855 39 H 9.411388 8.364244 9.786916 4.994587 8.045874 40 H 7.099436 7.196797 7.761668 2.742003 5.591231 41 H 3.357700 5.078573 4.931269 3.150424 4.414838 42 H 3.376613 7.024974 5.155092 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522014 44 H 2.962227 5.150014 2.559369 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252112 46 H 4.351667 7.432437 6.365634 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513064 48 H 3.200022 7.616003 5.753000 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843054 10.147165 7.398589 5.472377 42 H 10.990457 12.196713 13.897857 11.612063 9.505235 43 H 9.597239 11.068599 13.046730 11.520560 9.212956 44 H 5.528232 6.684825 8.665953 8.017247 5.815000 45 H 4.820987 5.454451 7.177300 6.353749 4.313754 46 H 5.806224 6.818431 8.372641 6.278716 3.955064 47 H 5.431142 6.955524 8.830825 7.476234 5.102161 48 H 6.719082 8.079684 9.865096 7.988505 5.618473 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380586 6.440124 6.187562 4.648969 4.321500 47 H 4.729875 6.819840 6.074910 4.773850 4.900834 48 H 3.322964 5.107481 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245835662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847564902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000022 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2004. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3333 2866. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 0.000001184 -0.000000177 2 9 0.000001221 0.000001547 0.000000547 3 9 0.000000513 0.000000459 0.000000260 4 8 -0.000000004 -0.000000143 0.000000034 5 7 0.000001339 -0.000000409 0.000000771 6 7 0.000001008 -0.000000743 0.000000646 7 7 0.000002330 -0.000000499 0.000001199 8 7 -0.000000711 0.000000197 -0.000000504 9 7 -0.000002402 -0.000003012 -0.000001040 10 6 0.000001663 -0.000001065 0.000000943 11 6 0.000001750 -0.000000176 0.000001077 12 6 0.000000885 0.000000226 0.000000407 13 6 0.000000205 0.000000421 0.000000134 14 6 0.000000006 0.000001000 -0.000000134 15 6 -0.000000578 0.000001236 -0.000000380 16 6 -0.000000035 0.000000538 -0.000000015 17 6 -0.000000824 0.000000497 -0.000000326 18 6 -0.000000699 0.000000104 -0.000000686 19 6 -0.000002157 -0.000002498 -0.000000981 20 6 -0.000001081 -0.000000724 -0.000000434 21 6 -0.000001176 -0.000000952 -0.000000414 22 6 -0.000001408 -0.000001592 -0.000000800 23 6 -0.000001663 -0.000001972 -0.000000639 24 6 -0.000001651 -0.000001695 -0.000000502 25 6 -0.000001257 -0.000001099 -0.000000710 26 6 0.000000682 0.000000650 0.000000305 27 6 0.000000490 0.000000399 0.000000190 28 6 0.000000702 0.000000721 0.000000319 29 6 0.000001214 0.000001239 0.000000453 30 6 0.000001310 0.000001557 0.000000535 31 6 0.000000974 0.000001329 0.000000471 32 1 0.000001719 -0.000001570 0.000001054 33 1 0.000001928 0.000000568 0.000000972 34 1 -0.000000282 -0.000000306 -0.000000146 35 1 0.000000224 0.000001451 -0.000000012 36 1 -0.000000765 0.000000535 -0.000000429 37 1 -0.000001046 -0.000000616 -0.000000509 38 1 -0.000001609 -0.000001692 -0.000000739 39 1 -0.000001821 -0.000001981 -0.000000807 40 1 -0.000001258 -0.000000881 -0.000000596 41 1 0.000000095 0.000000040 0.000000056 42 1 0.000001331 0.000001468 0.000000586 43 1 0.000001637 0.000001973 0.000000713 44 1 0.000001019 0.000000655 0.000000499 45 1 0.000000616 -0.000000139 0.000000303 46 1 -0.000000874 0.000000770 -0.000000537 47 1 -0.000000846 0.000001574 -0.000000594 48 1 -0.000000393 0.000001425 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000075 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 DE= 2.91D-11 DEPred=-9.14D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00105 0.00187 0.00277 0.00358 0.00694 Eigenvalues --- 0.00871 0.01145 0.01388 0.01695 0.01760 Eigenvalues --- 0.01837 0.01881 0.01952 0.02112 0.02124 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02237 Eigenvalues --- 0.02248 0.02256 0.02267 0.02281 0.02290 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02427 Eigenvalues --- 0.02512 0.02613 0.02762 0.03757 0.04612 Eigenvalues --- 0.04966 0.05009 0.05374 0.05509 0.05595 Eigenvalues --- 0.05703 0.05996 0.06489 0.06755 0.07234 Eigenvalues --- 0.07629 0.08189 0.08302 0.09550 0.12790 Eigenvalues --- 0.15168 0.15591 0.15835 0.15920 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16028 0.16089 0.16220 0.16810 0.17209 Eigenvalues --- 0.19116 0.19552 0.21054 0.22047 0.22297 Eigenvalues --- 0.22782 0.23038 0.23089 0.23841 0.24268 Eigenvalues --- 0.24420 0.24619 0.24906 0.25001 0.25006 Eigenvalues --- 0.25645 0.25731 0.25950 0.26249 0.27896 Eigenvalues --- 0.29615 0.29838 0.30670 0.31204 0.32200 Eigenvalues --- 0.33619 0.34647 0.34729 0.35000 0.35044 Eigenvalues --- 0.35131 0.35197 0.35426 0.35856 0.35952 Eigenvalues --- 0.35995 0.36010 0.36027 0.36046 0.36199 Eigenvalues --- 0.36491 0.36508 0.36584 0.37192 0.38684 Eigenvalues --- 0.39241 0.40760 0.41702 0.42545 0.42928 Eigenvalues --- 0.43587 0.44349 0.46136 0.46591 0.47234 Eigenvalues --- 0.47341 0.47630 0.48051 0.48269 0.48434 Eigenvalues --- 0.48853 0.50232 0.51214 0.52437 0.52855 Eigenvalues --- 0.53185 0.53710 0.54993 0.56227 0.61343 Eigenvalues --- 0.64548 0.69642 1.29229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.24715363D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25044 0.74956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 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2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 0.00000 -0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 0.00000 -0.00000 2.09258 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 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3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.779509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900795 8.090852 6.694013 2 9 0 -1.723574 11.016843 3.033700 3 9 0 2.311090 9.211229 -0.086306 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081527 11.278827 4.989413 6 7 0 2.355148 11.067810 5.378251 7 7 0 2.183448 13.004711 4.225259 8 7 0 -0.474354 7.323289 6.509526 9 7 0 3.564417 4.011005 12.041778 10 6 0 2.971838 12.129532 4.897519 11 6 0 1.001218 12.430690 4.301013 12 6 0 0.044774 10.309822 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309443 4.388235 15 6 0 -1.246125 7.079328 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169504 7.369012 8.064577 18 6 0 -0.874056 7.026978 7.792591 19 6 0 2.813716 4.524060 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191052 6.311979 10.084735 22 6 0 0.701832 5.700202 10.942722 23 6 0 1.886968 5.155118 10.439302 24 6 0 2.162976 5.231869 9.071950 25 6 0 1.260667 5.843316 8.221573 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216696 9.193196 1.985003 28 6 0 1.305869 9.653689 0.684414 29 6 0 0.399081 10.549145 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255740 32 1 0 4.028195 12.281061 5.043843 33 1 0 0.073633 12.798905 3.895183 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084131 8.959720 4.117377 36 1 0 -2.727613 7.220872 8.972585 37 1 0 -1.093639 6.747477 10.489828 38 1 0 0.493908 5.647088 12.001430 39 1 0 3.079456 4.810923 8.684745 40 1 0 1.467139 5.898093 7.163145 41 1 0 1.944562 8.498208 2.371687 42 1 0 0.505972 10.884640 -0.871750 43 1 0 -1.366775 11.708194 0.598867 44 1 0 -0.910056 10.827568 5.197703 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388011 6.452608 3.714427 47 1 0 -2.155304 6.497319 3.620379 48 1 0 -1.183254 7.378025 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378451 3.429583 5.616913 3.004803 0.000000 6 N 6.182107 4.704837 5.771500 3.121707 1.348271 7 N 7.489345 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514176 9 N 9.329668 12.577364 13.255323 9.032117 10.426976 10 C 7.350249 5.172891 5.813054 4.229627 2.074951 11 C 6.307642 3.321075 5.597255 4.117204 1.344296 12 C 3.965836 2.911060 5.887554 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991401 5.469758 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006192 5.942431 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465564 12.345007 8.002625 9.420419 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614027 10.868139 6.119339 7.228508 22 C 6.061819 9.833712 11.685739 6.999555 8.167442 23 C 6.750437 10.111319 11.288062 6.793366 8.237101 24 C 6.282527 9.221261 9.986536 5.628549 7.375794 25 C 4.970173 7.911075 9.025912 4.496455 6.326431 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389521 31 C 5.518317 1.357313 4.053500 3.666055 3.355979 32 H 8.263886 6.222682 6.220189 4.910165 3.112923 33 H 6.232692 2.673547 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063910 6.844136 37 H 4.413466 8.614996 11.380548 6.625197 7.451110 38 H 6.757563 10.685115 12.732581 8.021478 9.012777 39 H 7.105233 9.670411 9.842988 5.803605 7.712391 40 H 4.909900 7.309895 8.015215 3.633678 5.816021 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045338 44 H 3.700217 2.319600 6.396021 3.345315 2.052662 45 H 3.617027 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804097 5.416707 2.555040 5.203606 47 H 3.541516 4.577847 6.407301 3.897240 5.934151 48 H 4.647021 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675353 0.000000 9 N 9.780768 11.995490 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830608 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435732 3.585620 3.288214 9.919184 3.463119 13 C 3.210724 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135663 10.288718 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431946 8.090096 2.300827 7.744171 7.689357 18 C 5.708337 7.603123 1.376160 6.844832 7.014870 19 C 8.852878 11.076983 6.466732 1.158931 9.957795 20 C 6.183378 8.269089 2.455417 5.378752 7.478787 21 C 7.159054 9.206757 3.726275 4.819549 8.411600 22 C 7.906201 10.033710 4.865291 3.500815 9.112283 23 C 7.797010 10.015905 5.071484 2.586650 8.973893 24 C 6.909309 9.160126 4.230315 3.503487 8.102956 25 C 6.047951 8.252735 2.851618 4.822716 7.313957 26 C 3.660011 4.168026 4.416993 11.331583 4.287133 27 C 4.040344 4.525594 5.179528 11.554463 4.492811 28 C 5.013265 4.953491 6.521647 12.881406 5.162898 29 C 5.607318 5.082422 7.185223 13.935879 5.627319 30 C 5.335911 4.756029 6.661274 13.759928 5.457775 31 C 4.413721 4.287571 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855704 10.843431 1.077154 33 H 3.225135 2.145373 6.092410 12.481177 3.138843 34 H 3.450931 5.364176 1.995170 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317966 8.950330 3.339809 7.701482 8.554814 37 H 7.529119 9.441245 4.069137 5.620881 8.761766 38 H 8.758707 10.837804 5.823074 3.479429 9.931152 39 H 7.113800 9.371659 4.865504 3.484928 8.241159 40 H 5.540793 7.723231 2.495556 5.635666 6.799119 41 H 3.976287 4.878664 4.934906 10.782836 4.541106 42 H 6.520392 5.769587 8.253938 14.945238 6.396462 43 H 6.091413 5.237916 7.413481 14.645941 6.122051 44 H 3.279005 3.905812 3.767053 10.645553 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800783 46 H 5.620793 7.057152 2.928842 9.535611 6.701922 47 H 6.657603 7.844540 3.443107 10.479357 7.722727 48 H 5.898799 6.796931 4.135813 11.232179 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059637 4.642825 4.775277 3.903996 4.685477 18 C 6.701334 4.261538 4.243359 3.657516 4.328798 19 C 10.728987 8.843296 8.894509 8.885684 9.193778 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503621 6.289255 6.503711 6.129128 6.732221 22 C 9.460518 7.365747 7.566233 7.320385 7.834973 23 C 9.560183 7.552853 7.595950 7.511333 7.870764 24 C 8.714043 6.707589 6.562472 6.562979 6.804669 25 C 7.670176 5.508675 5.308910 5.204922 5.503908 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929058 5.585207 5.825826 4.937391 5.690509 37 H 8.659605 6.449469 6.798046 6.300345 7.019205 38 H 10.274777 8.229363 8.528027 8.252156 8.814282 39 H 9.033107 7.165569 6.900367 7.033041 7.137529 40 H 7.147287 5.020239 4.586415 4.572749 4.724586 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825089 8.127480 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440326 7.717162 32 H 7.043093 8.465491 7.693703 10.053678 7.990197 33 H 5.483049 7.204114 7.028731 11.452366 8.019250 34 H 2.498466 4.243900 3.233193 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946313 10.596233 43 H 6.468238 8.672353 8.596873 13.568337 9.808873 44 H 3.049302 4.665489 4.602090 9.545811 5.747069 45 H 2.623374 3.921547 3.446823 7.860628 4.308937 46 H 2.745622 4.789292 4.146994 8.477257 5.020542 47 H 2.700052 4.528901 4.396531 9.376485 5.559690 48 H 3.427317 5.715038 5.377688 10.154604 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015265 7.911963 6.700155 27 C 8.711419 9.628438 9.393110 8.173884 7.079437 28 C 10.088302 11.010350 10.757911 9.520393 8.445694 29 C 10.817761 11.836888 11.713371 10.535974 9.383830 30 C 10.270430 11.383241 11.420369 10.341300 9.107801 31 C 8.912954 10.044798 10.136568 9.106826 7.846108 32 H 8.879334 9.442943 9.191023 8.330414 7.694267 33 H 8.969996 10.022676 10.224538 9.403421 8.276891 34 H 5.160749 6.037926 5.861529 4.729841 3.552045 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296478 9.101420 8.733039 7.457224 6.460443 42 H 11.892840 12.903430 12.754390 11.557536 10.424636 43 H 10.976482 12.139623 12.262293 11.233658 9.970251 44 H 6.692578 7.867230 8.214280 7.467608 6.220820 45 H 5.283431 6.336365 6.570608 5.817240 4.652511 46 H 6.374903 7.348613 7.216852 6.058118 4.837741 47 H 6.758737 7.900337 8.039849 7.068842 5.767803 48 H 7.786845 8.873842 8.856174 7.736182 6.466001 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772241 6.334912 6.329213 33 H 3.348082 4.237514 4.660453 4.382062 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262804 9.533171 9.935401 9.105492 37 H 8.309228 9.146105 10.504753 11.118320 10.448020 38 H 10.029814 10.650170 12.032746 12.826659 12.324540 39 H 8.139319 8.219533 9.518576 10.628893 10.573995 40 H 5.883810 6.142766 7.490291 8.483725 8.304189 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310288 8.046207 5.279226 5.197183 37 H 9.072870 9.301209 9.026165 5.700334 6.817861 38 H 10.971871 10.242500 10.818335 7.063398 8.931859 39 H 9.411363 8.364163 9.786865 4.994562 8.045868 40 H 7.099410 7.196717 7.761614 2.741964 5.591224 41 H 3.357700 5.078575 4.931269 3.150424 4.414838 42 H 3.376614 7.024976 5.155092 6.903201 5.941829 43 H 2.128704 7.013679 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351664 7.432434 6.365632 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513065 48 H 3.200020 7.616004 5.752999 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279474 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843072 10.147178 7.398564 5.472348 42 H 10.990459 12.196734 13.897872 11.612039 9.505211 43 H 9.597244 11.068624 13.046747 11.520536 9.212931 44 H 5.528246 6.684866 8.665979 8.017212 5.814959 45 H 4.821001 5.454498 7.177329 6.353705 4.313700 46 H 5.806220 6.818424 8.372637 6.278735 3.955088 47 H 5.431130 6.955504 8.830811 7.476258 5.102191 48 H 6.719076 8.079680 9.865094 7.988517 5.618488 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245659089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847388332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3333 2866. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 0.000001158 -0.000000238 2 9 0.000001251 0.000001519 0.000000512 3 9 0.000000565 0.000000446 0.000000231 4 8 -0.000000035 -0.000000141 -0.000000021 5 7 0.000001211 -0.000000161 0.000000655 6 7 0.000001216 -0.000000931 0.000000732 7 7 0.000002029 -0.000000580 0.000001185 8 7 -0.000000528 0.000000090 -0.000000344 9 7 -0.000002294 -0.000003099 -0.000000938 10 6 0.000001681 -0.000001027 0.000000971 11 6 0.000001868 -0.000000001 0.000000979 12 6 0.000000805 0.000000161 0.000000416 13 6 0.000000316 0.000000424 0.000000117 14 6 -0.000000053 0.000000982 -0.000000104 15 6 -0.000000589 0.000001210 -0.000000418 16 6 -0.000000428 0.000000774 -0.000000315 17 6 -0.000000631 0.000000509 -0.000000407 18 6 -0.000000817 -0.000000051 -0.000000261 19 6 -0.000002134 -0.000002511 -0.000000939 20 6 -0.000001098 -0.000000669 -0.000000556 21 6 -0.000001212 -0.000000868 -0.000000593 22 6 -0.000001491 -0.000001507 -0.000000669 23 6 -0.000001683 -0.000001956 -0.000000737 24 6 -0.000001656 -0.000001723 -0.000000714 25 6 -0.000001345 -0.000001101 -0.000000591 26 6 0.000000597 0.000000743 0.000000242 27 6 0.000000435 0.000000445 0.000000225 28 6 0.000000703 0.000000724 0.000000330 29 6 0.000001128 0.000001280 0.000000490 30 6 0.000001300 0.000001532 0.000000604 31 6 0.000001061 0.000001257 0.000000445 32 1 0.000001723 -0.000001584 0.000001071 33 1 0.000002036 0.000000488 0.000001045 34 1 -0.000000286 -0.000000288 -0.000000119 35 1 0.000000266 0.000001419 0.000000014 36 1 -0.000000726 0.000000541 -0.000000457 37 1 -0.000001007 -0.000000567 -0.000000488 38 1 -0.000001580 -0.000001655 -0.000000687 39 1 -0.000001834 -0.000002045 -0.000000798 40 1 -0.000001267 -0.000000941 -0.000000610 41 1 0.000000122 0.000000020 0.000000060 42 1 0.000001339 0.000001468 0.000000577 43 1 0.000001655 0.000001956 0.000000707 44 1 0.000001063 0.000000632 0.000000510 45 1 0.000000606 -0.000000133 0.000000356 46 1 -0.000000863 0.000000749 -0.000000535 47 1 -0.000000841 0.000001584 -0.000000598 48 1 -0.000000396 0.000001426 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000022 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 DE= -1.55D-11 DEPred=-3.78D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00158 0.00239 0.00247 0.00342 0.00681 Eigenvalues --- 0.00852 0.01134 0.01371 0.01697 0.01737 Eigenvalues --- 0.01834 0.01873 0.01952 0.02112 0.02125 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02241 0.02256 0.02267 0.02281 0.02288 Eigenvalues --- 0.02303 0.02316 0.02317 0.02333 0.02428 Eigenvalues --- 0.02512 0.02613 0.02757 0.03748 0.04617 Eigenvalues --- 0.04773 0.05011 0.05364 0.05460 0.05592 Eigenvalues --- 0.05702 0.05988 0.06468 0.06746 0.07123 Eigenvalues --- 0.07662 0.08161 0.08292 0.09540 0.12784 Eigenvalues --- 0.14913 0.15570 0.15831 0.15919 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16029 0.16094 0.16204 0.16782 0.17235 Eigenvalues --- 0.19098 0.19525 0.20853 0.22046 0.22264 Eigenvalues --- 0.22834 0.22919 0.23092 0.23768 0.24262 Eigenvalues --- 0.24407 0.24624 0.24893 0.25005 0.25006 Eigenvalues --- 0.25593 0.25671 0.25941 0.26315 0.27881 Eigenvalues --- 0.29587 0.29781 0.30626 0.31230 0.32196 Eigenvalues --- 0.33615 0.34627 0.34717 0.34993 0.35043 Eigenvalues --- 0.35124 0.35193 0.35424 0.35849 0.35952 Eigenvalues --- 0.35991 0.36011 0.36027 0.36038 0.36195 Eigenvalues --- 0.36494 0.36506 0.36586 0.37182 0.38421 Eigenvalues --- 0.39223 0.40770 0.41668 0.42575 0.42926 Eigenvalues --- 0.43537 0.44298 0.46135 0.46423 0.47102 Eigenvalues --- 0.47274 0.47628 0.48047 0.48256 0.48406 Eigenvalues --- 0.48844 0.50063 0.51097 0.52384 0.52848 Eigenvalues --- 0.53173 0.53705 0.54951 0.56224 0.61311 Eigenvalues --- 0.64278 0.69323 1.29020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-9.75939933D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79014 0.20986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 -0.00000 0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 0.00000 -0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 -0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 -0.00000 0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 -0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 0.00000 -0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24577 -0.00000 -0.00000 0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.317887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090854 6.694014 2 9 0 -1.723575 11.016841 3.033699 3 9 0 2.311093 9.211232 -0.086305 4 8 0 1.182472 8.320957 4.470134 5 7 0 1.081524 11.278828 4.989414 6 7 0 2.355146 11.067812 5.378251 7 7 0 2.183443 13.004714 4.225260 8 7 0 -0.474354 7.323288 6.509525 9 7 0 3.564415 4.011002 12.041777 10 6 0 2.971835 12.129536 4.897520 11 6 0 1.001214 12.430691 4.301014 12 6 0 0.044773 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246123 7.079326 3.480130 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169502 7.369015 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813715 4.524057 11.323207 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191048 6.311987 10.084736 22 6 0 0.701836 5.700209 10.942723 23 6 0 1.886967 5.155116 10.439302 24 6 0 2.162971 5.231859 9.071948 25 6 0 1.260662 5.843307 8.221571 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985003 28 6 0 1.305870 9.653691 0.684415 29 6 0 0.399082 10.549146 0.148835 30 6 0 -0.633364 11.001697 0.958255 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028192 12.281066 5.043843 33 1 0 0.073629 12.798906 3.895184 34 1 0 1.028595 7.882520 5.322468 35 1 0 -2.084130 8.959718 4.117375 36 1 0 -2.727611 7.220877 8.972586 37 1 0 -1.093630 6.747492 10.489830 38 1 0 0.493915 5.647102 12.001432 39 1 0 3.079447 4.810907 8.684742 40 1 0 1.467131 5.898077 7.163142 41 1 0 1.944564 8.498210 2.371688 42 1 0 0.505973 10.884641 -0.871749 43 1 0 -1.366775 11.708194 0.598866 44 1 0 -0.910058 10.827566 5.197703 45 1 0 0.190130 9.913122 6.237514 46 1 0 -0.388008 6.452607 3.714428 47 1 0 -2.155301 6.497316 3.620378 48 1 0 -1.183250 7.378023 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378446 3.429582 5.616913 3.004803 0.000000 6 N 6.182104 4.704836 5.771499 3.121707 1.348271 7 N 7.489340 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329667 12.577364 13.255323 9.032117 10.426978 10 C 7.350245 5.172890 5.813053 4.229628 2.074951 11 C 6.307638 3.321074 5.597255 4.117204 1.344296 12 C 3.965832 2.911060 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481898 5.006191 5.942427 18 C 2.538971 6.267993 8.774573 4.116115 5.455301 19 C 8.173560 11.465565 12.345007 8.002625 9.420421 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690851 8.614024 10.868137 6.119336 7.228503 22 C 6.061819 9.833710 11.685737 6.999553 8.167438 23 C 6.750437 10.111319 11.288063 6.793366 8.237103 24 C 6.282527 9.221264 9.986539 5.628552 7.375801 25 C 4.970173 7.911077 9.025914 4.496459 6.326438 26 C 5.198967 2.365698 3.614112 2.345787 2.878111 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731218 3.612043 2.345440 4.924648 4.942607 30 C 6.820056 2.344409 3.600930 4.776706 4.389520 31 C 5.518315 1.357313 4.053500 3.666055 3.355978 32 H 8.263883 6.222681 6.220187 4.910165 3.112923 33 H 6.232686 2.673546 5.807745 4.648885 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119537 10.555262 6.063909 6.844132 37 H 4.413466 8.614990 11.380544 6.625192 7.451099 38 H 6.757563 10.685111 12.732578 8.021475 9.012770 39 H 7.105233 9.670415 9.842993 5.803610 7.712403 40 H 4.909900 7.309900 8.015220 3.633685 5.816035 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251839 2.556107 4.497887 5.740971 5.045337 44 H 3.700212 2.319600 6.396022 3.345315 2.052662 45 H 3.617024 3.891644 6.706849 2.577472 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541519 4.577847 6.407301 3.897240 5.934151 48 H 4.647023 3.727069 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780771 11.995494 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830612 0.000000 11 C 2.202501 1.316399 5.756769 11.720946 2.080831 12 C 2.435732 3.585620 3.288215 9.919185 3.463119 13 C 3.210724 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135662 10.288716 6.730882 16 C 4.957206 6.459512 1.300712 8.866630 6.176395 17 C 6.431944 8.090093 2.300827 7.744171 7.689354 18 C 5.708337 7.603122 1.376160 6.844831 7.014870 19 C 8.852882 11.076986 6.466732 1.158931 9.957799 20 C 6.183379 8.269089 2.455417 5.378751 7.478788 21 C 7.159049 9.206750 3.726275 4.819548 8.411594 22 C 7.906197 10.033706 4.865290 3.500815 9.112279 23 C 7.797013 10.015907 5.071484 2.586650 8.973897 24 C 6.909319 9.160135 4.230316 3.503487 8.102966 25 C 6.047960 8.252743 2.851618 4.822716 7.313967 26 C 3.660010 4.168026 4.416994 11.331583 4.287132 27 C 4.040343 4.525595 5.179529 11.554463 4.492810 28 C 5.013264 4.953491 6.521648 12.881407 5.162896 29 C 5.607316 5.082421 7.185223 13.935880 5.627317 30 C 5.335909 4.756028 6.661275 13.759928 5.457773 31 C 4.413720 4.287570 5.338181 12.519257 4.809557 32 H 2.093536 2.144024 6.855706 10.843437 1.077154 33 H 3.225135 2.145373 6.092410 12.481179 3.138843 34 H 3.450932 5.364178 1.995170 8.158931 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317963 8.950325 3.339809 7.701482 8.554810 37 H 7.529108 9.441232 4.069136 5.620881 8.761754 38 H 8.758699 10.837795 5.823073 3.479428 9.931143 39 H 7.113815 9.371674 4.865504 3.484928 8.241175 40 H 5.540809 7.723246 2.495557 5.635666 6.799136 41 H 3.976286 4.878665 4.934907 10.782837 4.541106 42 H 6.520391 5.769586 8.253938 14.945238 6.396460 43 H 6.091412 5.237914 7.413481 14.645941 6.122049 44 H 3.279005 3.905812 3.767053 10.645554 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800784 46 H 5.620793 7.057153 2.928841 9.535609 6.701923 47 H 6.657603 7.844540 3.443106 10.479355 7.722727 48 H 5.898798 6.796931 4.135811 11.232176 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059633 4.642822 4.775276 3.903996 4.685478 18 C 6.701332 4.261537 4.243359 3.657515 4.328798 19 C 10.728989 8.843297 8.894509 8.885684 9.193777 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503615 6.289250 6.503708 6.129127 6.732222 22 C 9.460513 7.365743 7.566231 7.320384 7.834973 23 C 9.560184 7.552854 7.595950 7.511333 7.870763 24 C 8.714051 6.707594 6.562475 6.562980 6.804666 25 C 7.670183 5.508680 5.308913 5.204923 5.503906 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577778 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929053 5.585204 5.825825 4.937391 5.690511 37 H 8.659593 6.449460 6.798041 6.300344 7.019206 38 H 10.274769 8.229357 8.528023 8.252155 8.814283 39 H 9.033119 7.165577 6.900372 7.033042 7.137525 40 H 7.147300 5.020249 4.586421 4.572750 4.724582 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471408 7.885294 11.906747 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699385 9.051039 31 C 4.495733 6.774632 6.558645 11.440326 7.717162 32 H 7.043093 8.465488 7.693703 10.053683 7.990198 33 H 5.483048 7.204109 7.028729 11.452367 8.019250 34 H 2.498466 4.243899 3.233193 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672352 8.596873 13.568337 9.808872 44 H 3.049300 4.665485 4.602088 9.545811 5.747068 45 H 2.623373 3.921544 3.446822 7.860629 4.308937 46 H 2.745621 4.789293 4.146993 8.477255 5.020541 47 H 2.700052 4.528904 4.396532 9.376483 5.559690 48 H 3.427317 5.715039 5.377688 10.154602 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055096 9.015265 7.911965 6.700158 27 C 8.711417 9.628436 9.393110 8.173886 7.079440 28 C 10.088299 11.010348 10.757912 9.520396 8.445697 29 C 10.817759 11.836886 11.713371 10.535976 9.383833 30 C 10.270427 11.383239 11.420369 10.341303 9.107804 31 C 8.912951 10.044795 10.136569 9.106829 7.846111 32 H 8.879329 9.442939 9.191027 8.330426 7.694278 33 H 8.969990 10.022671 10.224539 9.403427 8.276897 34 H 5.160746 6.037924 5.861530 4.729844 3.552048 35 H 6.797325 8.060482 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733040 7.457227 6.460446 42 H 11.892837 12.903428 12.754391 11.557539 10.424638 43 H 10.976479 12.139621 12.262293 11.233661 9.970253 44 H 6.692572 7.867226 8.214280 7.467612 6.220824 45 H 5.283425 6.336361 6.570608 5.817245 4.652517 46 H 6.374903 7.348613 7.216850 6.058114 4.837737 47 H 6.758740 7.900338 8.039848 7.068838 5.767799 48 H 7.786845 8.873841 8.856172 7.736180 6.465998 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772239 6.334910 6.329211 33 H 3.348083 4.237515 4.660455 4.382063 3.515018 34 H 3.182845 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235668 8.262804 9.533170 9.935400 9.105491 37 H 8.309223 9.146101 10.504749 11.118315 10.448015 38 H 10.029810 10.650166 12.032743 12.826655 12.324537 39 H 8.139324 8.219538 9.518580 10.628898 10.573999 40 H 5.883816 6.142772 7.490297 8.483730 8.304194 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487677 5.324557 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664475 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756328 9.310285 8.046202 5.279225 5.197183 37 H 9.072865 9.301197 9.026153 5.700330 6.817860 38 H 10.971867 10.242491 10.818327 7.063395 8.931858 39 H 9.411368 8.364182 9.786876 4.994567 8.045869 40 H 7.099415 7.196735 7.761625 2.741972 5.591225 41 H 3.357700 5.078574 4.931270 3.150424 4.414837 42 H 3.376614 7.024974 5.155093 6.903201 5.941829 43 H 2.128704 7.013677 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252112 46 H 4.351665 7.432435 6.365633 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200021 7.616003 5.753000 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843068 10.147175 7.398569 5.472354 42 H 10.990458 12.196730 13.897869 11.612044 9.505216 43 H 9.597243 11.068619 13.046743 11.520540 9.212936 44 H 5.528241 6.684857 8.665973 8.017218 5.814967 45 H 4.820997 5.454488 7.177323 6.353714 4.313711 46 H 5.806221 6.818426 8.372638 6.278730 3.955082 47 H 5.431133 6.955509 8.830814 7.476252 5.102184 48 H 6.719078 8.079681 9.865094 7.988514 5.618484 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187560 4.648968 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246174809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847904040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000003 0.000002 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2410 1649. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1215 316. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 0.000001178 -0.000000240 2 9 0.000001231 0.000001531 0.000000528 3 9 0.000000537 0.000000454 0.000000250 4 8 -0.000000049 -0.000000151 -0.000000010 5 7 0.000001280 -0.000000221 0.000000703 6 7 0.000001159 -0.000000897 0.000000702 7 7 0.000002095 -0.000000528 0.000001163 8 7 -0.000000599 0.000000120 -0.000000298 9 7 -0.000002345 -0.000003060 -0.000000989 10 6 0.000001663 -0.000001079 0.000000996 11 6 0.000001816 -0.000000031 0.000000983 12 6 0.000000826 0.000000188 0.000000435 13 6 0.000000323 0.000000426 0.000000140 14 6 -0.000000048 0.000000981 -0.000000122 15 6 -0.000000575 0.000001203 -0.000000418 16 6 -0.000000274 0.000000697 -0.000000200 17 6 -0.000000607 0.000000496 -0.000000391 18 6 -0.000000759 -0.000000024 -0.000000440 19 6 -0.000001927 -0.000002655 -0.000000742 20 6 -0.000001114 -0.000000668 -0.000000544 21 6 -0.000001214 -0.000000882 -0.000000599 22 6 -0.000001609 -0.000001466 -0.000000648 23 6 -0.000001766 -0.000001902 -0.000000788 24 6 -0.000001636 -0.000001691 -0.000000832 25 6 -0.000001367 -0.000001068 -0.000000631 26 6 0.000000625 0.000000708 0.000000268 27 6 0.000000451 0.000000444 0.000000197 28 6 0.000000708 0.000000726 0.000000316 29 6 0.000001145 0.000001263 0.000000496 30 6 0.000001316 0.000001541 0.000000558 31 6 0.000001045 0.000001266 0.000000448 32 1 0.000001732 -0.000001578 0.000001069 33 1 0.000002008 0.000000504 0.000001029 34 1 -0.000000288 -0.000000278 -0.000000133 35 1 0.000000250 0.000001433 0.000000005 36 1 -0.000000742 0.000000535 -0.000000443 37 1 -0.000001016 -0.000000592 -0.000000490 38 1 -0.000001580 -0.000001685 -0.000000671 39 1 -0.000001794 -0.000002040 -0.000000792 40 1 -0.000001258 -0.000000927 -0.000000578 41 1 0.000000114 0.000000022 0.000000059 42 1 0.000001335 0.000001467 0.000000585 43 1 0.000001649 0.000001963 0.000000707 44 1 0.000001058 0.000000634 0.000000512 45 1 0.000000599 -0.000000124 0.000000327 46 1 -0.000000872 0.000000756 -0.000000535 47 1 -0.000000848 0.000001581 -0.000000597 48 1 -0.000000397 0.000001429 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001036 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 0.000000021 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 DE= 5.91D-11 DEPred=-2.32D-12 R=-2.55D+01 Trust test=-2.55D+01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00158 0.00177 0.00255 0.00352 0.00686 Eigenvalues --- 0.00858 0.01137 0.01370 0.01696 0.01751 Eigenvalues --- 0.01837 0.01875 0.01952 0.02112 0.02124 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02244 0.02256 0.02267 0.02281 0.02287 Eigenvalues --- 0.02302 0.02317 0.02317 0.02333 0.02427 Eigenvalues --- 0.02512 0.02613 0.02760 0.03755 0.04614 Eigenvalues --- 0.04896 0.05009 0.05367 0.05486 0.05593 Eigenvalues --- 0.05703 0.05987 0.06478 0.06748 0.07235 Eigenvalues --- 0.07639 0.08180 0.08315 0.09544 0.12787 Eigenvalues --- 0.15052 0.15590 0.15837 0.15921 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16028 0.16092 0.16216 0.16816 0.17227 Eigenvalues --- 0.19113 0.19533 0.20909 0.22047 0.22296 Eigenvalues --- 0.22808 0.23007 0.23100 0.23796 0.24269 Eigenvalues --- 0.24413 0.24622 0.24908 0.25005 0.25006 Eigenvalues --- 0.25649 0.25737 0.25955 0.26242 0.27912 Eigenvalues --- 0.29620 0.29801 0.30635 0.31194 0.32198 Eigenvalues --- 0.33613 0.34633 0.34726 0.34993 0.35043 Eigenvalues --- 0.35126 0.35189 0.35426 0.35853 0.35952 Eigenvalues --- 0.35993 0.36016 0.36027 0.36040 0.36199 Eigenvalues --- 0.36493 0.36507 0.36591 0.37194 0.38522 Eigenvalues --- 0.39228 0.40798 0.41795 0.42686 0.42924 Eigenvalues --- 0.43545 0.44289 0.46134 0.46496 0.47146 Eigenvalues --- 0.47274 0.47628 0.48054 0.48267 0.48395 Eigenvalues --- 0.48848 0.50184 0.51178 0.52418 0.52843 Eigenvalues --- 0.53196 0.53700 0.54937 0.56230 0.61316 Eigenvalues --- 0.64393 0.69352 1.29157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.64772471D-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= 1.58377353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 -0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -1.01508 D48 0.07562 0.00000 0.00000 0.00000 0.00000 0.07562 D49 -3.07067 -0.00000 0.00000 0.00000 0.00000 -3.07067 D50 2.16634 -0.00000 0.00000 0.00000 0.00000 2.16634 D51 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D52 -2.01397 0.00000 0.00000 0.00000 0.00000 -2.01396 D53 1.12293 0.00000 0.00000 0.00000 0.00000 1.12293 D54 1.01671 0.00000 0.00000 -0.00000 -0.00000 1.01670 D55 3.11232 0.00000 0.00000 -0.00000 -0.00000 3.11232 D56 -1.07348 0.00000 0.00000 -0.00000 -0.00000 -1.07349 D57 -1.10932 -0.00000 0.00000 -0.00000 -0.00000 -1.10933 D58 0.98629 -0.00000 0.00000 -0.00000 -0.00000 0.98629 D59 3.08367 -0.00000 0.00000 -0.00000 -0.00000 3.08367 D60 3.09220 0.00000 0.00000 -0.00000 -0.00000 3.09220 D61 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D62 1.00201 0.00000 0.00000 -0.00000 -0.00000 1.00201 D63 2.29729 0.00000 0.00000 0.00002 0.00002 2.29731 D64 -0.85195 0.00000 0.00000 0.00001 0.00001 -0.85194 D65 -1.84659 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.967812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900803 8.090840 6.694011 2 9 0 -1.723567 11.016852 3.033705 3 9 0 2.311078 9.211217 -0.086313 4 8 0 1.182467 8.320949 4.470130 5 7 0 1.081538 11.278820 4.989411 6 7 0 2.355160 11.067796 5.378243 7 7 0 2.183465 13.004700 4.225255 8 7 0 -0.474356 7.323296 6.509529 9 7 0 3.564426 4.011026 12.041783 10 6 0 2.971854 12.129517 4.897511 11 6 0 1.001233 12.430685 4.301013 12 6 0 0.044782 10.309820 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252294 8.309449 4.388237 15 6 0 -1.246139 7.079335 3.480131 16 6 0 -1.420545 7.885675 5.816487 17 6 0 -2.169512 7.368999 8.064574 18 6 0 -0.874060 7.026975 7.792591 19 6 0 2.813723 4.524076 11.323212 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191074 6.311944 10.084731 22 6 0 0.701813 5.700172 10.942719 23 6 0 1.886971 5.155129 10.439305 24 6 0 2.162998 5.231916 9.071959 25 6 0 1.260686 5.843357 8.221581 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216689 9.193189 1.985000 28 6 0 1.305861 9.653682 0.684411 29 6 0 0.399076 10.549143 0.148834 30 6 0 -0.633364 11.001701 0.958258 31 6 0 -0.719154 10.539122 2.255743 32 1 0 4.028212 12.281039 5.043830 33 1 0 0.073648 12.798906 3.895187 34 1 0 1.028591 7.882517 5.322466 35 1 0 -2.084132 8.959730 4.117383 36 1 0 -2.727623 7.220855 8.972580 37 1 0 -1.093678 6.747407 10.489820 38 1 0 0.493873 5.647029 12.001422 39 1 0 3.079494 4.811002 8.684759 40 1 0 1.467173 5.898161 7.163157 41 1 0 1.944553 8.498197 2.371682 42 1 0 0.505967 10.884638 -0.871751 43 1 0 -1.366771 11.708203 0.598872 44 1 0 -0.910046 10.827572 5.197706 45 1 0 0.190140 9.913120 6.237514 46 1 0 -0.388025 6.452612 3.714422 47 1 0 -2.155318 6.497328 3.620383 48 1 0 -1.183272 7.378034 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655286 4.216188 4.777814 0.000000 5 N 5.378468 3.429581 5.616914 3.004803 0.000000 6 N 6.182124 4.704835 5.771499 3.121706 1.348271 7 N 7.489363 4.542713 5.744251 4.795778 2.185598 8 N 2.551627 5.223432 7.404594 2.810609 4.514171 9 N 9.329669 12.577358 13.255322 9.032114 10.426961 10 C 7.350267 5.172888 5.813054 4.229627 2.074951 11 C 6.307660 3.321074 5.597258 4.117205 1.344296 12 C 3.965852 2.911060 5.887555 2.415682 1.440250 13 C 3.993449 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753676 3.991400 5.469756 2.901694 5.033059 16 C 1.733004 4.199996 7.108102 2.962738 4.296268 17 C 1.712975 6.230195 9.481898 5.006196 5.942445 18 C 2.538971 6.267996 8.774574 4.116117 5.455307 19 C 8.173561 11.465559 12.345006 8.002622 9.420407 20 C 3.976234 7.543411 9.508923 4.793167 6.229241 21 C 4.690851 8.614038 10.868149 6.119351 7.228533 22 C 6.061819 9.833720 11.685748 6.999564 8.167459 23 C 6.750438 10.111316 11.288062 6.793364 8.237091 24 C 6.282529 9.221246 9.986526 5.628534 7.375758 25 C 4.970175 7.911060 9.025901 4.496439 6.326395 26 C 5.198973 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500253 4.068766 1.341734 4.015355 4.606997 29 C 7.731222 3.612043 2.345440 4.924647 4.942607 30 C 6.820063 2.344409 3.600930 4.776706 4.389519 31 C 5.518324 1.357313 4.053500 3.666055 3.355978 32 H 8.263904 6.222680 6.220187 4.910164 3.112923 33 H 6.232709 2.673547 5.807749 4.648886 2.126930 34 H 4.167093 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445146 7.119547 10.555263 6.063915 6.844153 37 H 4.413465 8.615020 11.380567 6.625219 7.451159 38 H 6.757562 10.685129 12.732596 8.021494 9.012809 39 H 7.105235 9.670387 9.842970 5.803580 7.712334 40 H 4.909903 7.309870 8.015194 3.633642 5.815959 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755120 4.498988 2.583733 5.963711 5.902531 43 H 7.251847 2.556107 4.497887 5.740971 5.045337 44 H 3.700235 2.319600 6.396022 3.345315 2.052662 45 H 3.617046 3.891643 6.706849 2.577473 2.053653 46 H 4.227977 4.804095 5.416700 2.555039 5.203605 47 H 3.541499 4.577848 6.407299 3.897239 5.934151 48 H 4.647012 3.727066 4.682896 3.259814 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675349 0.000000 9 N 9.780751 11.995471 7.608464 0.000000 10 C 1.318584 1.356256 6.129823 10.830589 0.000000 11 C 2.202501 1.316399 5.756764 11.720927 2.080831 12 C 2.435731 3.585620 3.288209 9.919173 3.463119 13 C 3.210723 4.413598 2.959805 9.975284 4.228166 14 C 4.647829 5.820343 2.465272 10.012691 5.718016 15 C 5.699123 6.886752 3.135669 10.288729 6.730881 16 C 4.957208 6.459515 1.300712 8.866631 6.176397 17 C 6.431962 8.090111 2.300827 7.744173 7.689373 18 C 5.708343 7.603127 1.376160 6.844832 7.014875 19 C 8.852864 11.076967 6.466732 1.158931 9.957779 20 C 6.183377 8.269087 2.455417 5.378752 7.478786 21 C 7.159083 9.206785 3.726278 4.819549 8.411630 22 C 7.906222 10.033731 4.865293 3.500815 9.112305 23 C 7.796999 10.015892 5.071485 2.586650 8.973881 24 C 6.909267 9.160084 4.230314 3.503488 8.102911 25 C 6.047910 8.252695 2.851615 4.822717 7.313914 26 C 3.660008 4.168027 4.416992 11.331579 4.287131 27 C 4.040342 4.525596 5.179528 11.554461 4.492810 28 C 5.013263 4.953493 6.521647 12.881404 5.162896 29 C 5.607315 5.082422 7.185223 13.935876 5.627317 30 C 5.335908 4.756029 6.661274 13.759924 5.457772 31 C 4.413718 4.287570 5.338180 12.519252 4.809556 32 H 2.093536 2.144024 6.855700 10.843411 1.077154 33 H 3.225135 2.145373 6.092405 12.481161 3.138843 34 H 3.450928 5.364175 1.995168 8.158929 4.689762 35 H 5.073562 5.880970 3.315367 10.917508 6.018234 36 H 7.317985 8.950349 3.339809 7.701486 8.554834 37 H 7.529174 9.441301 4.069142 5.620881 8.761825 38 H 8.758745 10.837842 5.823077 3.479429 9.931193 39 H 7.113732 9.371591 4.865501 3.484929 8.241085 40 H 5.540719 7.723163 2.495551 5.635666 6.799045 41 H 3.976286 4.878667 4.934906 10.782835 4.541106 42 H 6.520390 5.769587 8.253938 14.945235 6.396460 43 H 6.091410 5.237914 7.413480 14.645936 6.122048 44 H 3.279005 3.905812 3.767049 10.645543 4.105402 45 H 2.599796 4.192899 2.687515 8.939242 3.800784 46 H 5.620791 7.057151 2.928851 9.535626 6.701920 47 H 6.657602 7.844540 3.443112 10.479368 7.722726 48 H 5.898799 6.796931 4.135818 11.232190 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059651 4.642837 4.775282 3.903996 4.685471 18 C 6.701337 4.261542 4.243361 3.657516 4.328799 19 C 10.728973 8.843286 8.894505 8.885685 9.193788 20 C 7.539326 5.241582 5.256565 4.914257 5.440708 21 C 8.503645 6.289274 6.503723 6.129131 6.732221 22 C 9.460535 7.365759 7.566242 7.320388 7.834974 23 C 9.560172 7.552846 7.595947 7.511335 7.870773 24 C 8.714006 6.707562 6.562457 6.562978 6.804683 25 C 7.670141 5.508646 5.308894 5.204921 5.503922 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986442 3.631132 2.524537 3.557025 3.573419 28 C 4.569940 4.767813 3.792909 4.697813 4.577774 29 C 4.598194 5.104471 4.333103 5.071075 5.083684 30 C 3.985965 4.385459 3.832047 4.404096 4.703222 31 C 3.274274 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661539 2.620547 1.920115 2.501497 3.035407 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929075 5.585221 5.825832 4.937391 5.690502 37 H 8.659655 6.449508 6.798069 6.300352 7.019199 38 H 10.274809 8.229387 8.528041 8.252161 8.814281 39 H 9.033048 7.165527 6.900343 7.033037 7.137548 40 H 7.147226 5.020190 4.586385 4.572744 4.724608 41 H 4.480696 3.884817 2.719074 3.784435 3.663651 42 H 5.421534 6.151422 5.412401 6.114782 6.040619 43 H 4.453681 5.044308 4.676125 5.091554 5.453680 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206709 46 H 6.165346 4.168771 2.766970 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521079 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277347 6.743692 27 C 4.831656 7.194112 6.541547 10.561881 7.379019 28 C 6.074319 8.471411 7.885295 11.906745 8.755039 29 C 6.521302 8.908979 8.511966 12.922796 9.527379 30 C 5.825090 8.127484 7.909772 12.699382 9.051040 31 C 4.495735 6.774639 6.558648 11.440322 7.717162 32 H 7.043095 8.465507 7.693708 10.053661 7.990196 33 H 5.483051 7.204127 7.028734 11.452352 8.019248 34 H 2.498466 4.243903 3.233195 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755349 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832547 6.940996 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468240 8.672358 8.596875 13.568333 9.808873 44 H 3.049304 4.665502 4.602093 9.545801 5.747067 45 H 2.623377 3.921563 3.446827 7.860617 4.308936 46 H 2.745623 4.789288 4.146998 8.477271 5.020550 47 H 2.700050 4.528890 4.396529 9.376495 5.559692 48 H 3.427316 5.715033 5.377689 10.154615 6.478366 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012210 9.055107 9.015262 7.911949 6.700141 27 C 8.711430 9.628447 9.393109 8.173872 7.079425 28 C 10.088312 11.010359 10.757911 9.520382 8.445682 29 C 10.817772 11.836897 11.713370 10.535962 9.383818 30 C 10.270441 11.383250 11.420366 10.341287 9.107788 31 C 8.912965 10.044806 10.136566 9.106813 7.846094 32 H 8.879367 9.442968 9.191010 8.330366 7.694222 33 H 8.970017 10.022691 10.224527 9.403388 8.276860 34 H 5.160760 6.037934 5.861528 4.729827 3.552029 35 H 6.797329 8.060485 8.379222 7.515487 6.143617 36 H 2.914975 4.237329 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296489 9.101429 8.733039 7.457213 6.460431 42 H 11.892850 12.903439 12.754389 11.557525 10.424624 43 H 10.976493 12.139631 12.262290 11.233645 9.970238 44 H 6.692595 7.867242 8.214273 7.467583 6.220795 45 H 5.283453 6.336379 6.570599 5.817209 4.652479 46 H 6.374905 7.348618 7.216865 6.058137 4.837760 47 H 6.758729 7.900333 8.039857 7.068862 5.767823 48 H 7.786846 8.873845 8.856183 7.736196 6.466014 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772239 6.334910 6.329210 33 H 3.348085 4.237518 4.660458 4.382066 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943879 4.031681 36 H 7.235674 8.262807 9.533173 9.935403 9.105497 37 H 8.309250 9.146126 10.504774 11.118341 10.448042 38 H 10.029829 10.650185 12.032761 12.826674 12.324555 39 H 8.139296 8.219512 9.518555 10.628872 10.573972 40 H 5.883783 6.142741 7.490268 8.483702 8.304165 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359483 3.616182 4.721977 5.487669 5.324551 47 H 3.997924 4.616555 5.528315 5.915555 5.449095 48 H 2.664474 3.042592 3.799991 4.217539 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331263 5.207680 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756335 9.310309 8.046222 5.279230 5.197182 37 H 9.072893 9.301272 9.026210 5.700355 6.817868 38 H 10.971885 10.242545 10.818363 7.063411 8.931863 39 H 9.411340 8.364083 9.786814 4.994539 8.045862 40 H 7.099384 7.196638 7.761561 2.741927 5.591218 41 H 3.357700 5.078574 4.931273 3.150425 4.414837 42 H 3.376614 7.024973 5.155096 6.903201 5.941830 43 H 2.128704 7.013675 3.759007 6.533451 4.522017 44 H 2.962227 5.150014 2.559369 3.528063 2.456503 45 H 4.131972 4.665053 3.718579 2.379845 3.252110 46 H 4.351661 7.432432 6.365632 2.576283 3.053653 47 H 4.501212 8.585661 6.689820 3.866925 2.513066 48 H 3.200019 7.616004 5.753000 3.671870 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843092 10.147193 7.398543 5.472323 42 H 10.990462 12.196755 13.897887 11.612018 9.505189 43 H 9.597249 11.068646 13.046761 11.520513 9.212908 44 H 5.528260 6.684903 8.666000 8.017174 5.814917 45 H 4.821018 5.454542 7.177355 6.353659 4.313644 46 H 5.806215 6.818421 8.372639 6.278760 3.955118 47 H 5.431117 6.955485 8.830801 7.476287 5.102225 48 H 6.719069 8.079677 9.865095 7.988536 5.618507 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380575 6.440113 6.187554 4.648968 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900835 48 H 3.322965 5.107476 4.707065 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245110851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846840108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000015 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2406 2143. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 0.000001167 -0.000000224 2 9 0.000001229 0.000001524 0.000000522 3 9 0.000000533 0.000000459 0.000000255 4 8 -0.000000047 -0.000000138 -0.000000017 5 7 0.000001222 -0.000000234 0.000000753 6 7 0.000001181 -0.000000910 0.000000688 7 7 0.000002135 -0.000000554 0.000001175 8 7 -0.000000588 0.000000117 -0.000000395 9 7 -0.000002357 -0.000003062 -0.000000995 10 6 0.000001636 -0.000001014 0.000000976 11 6 0.000001854 -0.000000033 0.000000974 12 6 0.000000841 0.000000170 0.000000406 13 6 0.000000332 0.000000478 0.000000159 14 6 -0.000000052 0.000000968 -0.000000123 15 6 -0.000000567 0.000001201 -0.000000400 16 6 -0.000000331 0.000000710 -0.000000218 17 6 -0.000000700 0.000000541 -0.000000373 18 6 -0.000000821 -0.000000003 -0.000000457 19 6 -0.000002067 -0.000002550 -0.000000895 20 6 -0.000001097 -0.000000687 -0.000000455 21 6 -0.000001174 -0.000000902 -0.000000491 22 6 -0.000001444 -0.000001517 -0.000000709 23 6 -0.000001784 -0.000001902 -0.000000731 24 6 -0.000001661 -0.000001735 -0.000000679 25 6 -0.000001265 -0.000001144 -0.000000638 26 6 0.000000637 0.000000692 0.000000268 27 6 0.000000454 0.000000442 0.000000198 28 6 0.000000713 0.000000729 0.000000299 29 6 0.000001149 0.000001261 0.000000496 30 6 0.000001313 0.000001539 0.000000558 31 6 0.000001028 0.000001278 0.000000449 32 1 0.000001721 -0.000001584 0.000001072 33 1 0.000001999 0.000000513 0.000001029 34 1 -0.000000286 -0.000000287 -0.000000134 35 1 0.000000246 0.000001424 0.000000007 36 1 -0.000000718 0.000000523 -0.000000441 37 1 -0.000001010 -0.000000552 -0.000000503 38 1 -0.000001569 -0.000001659 -0.000000715 39 1 -0.000001829 -0.000002046 -0.000000793 40 1 -0.000001278 -0.000000935 -0.000000613 41 1 0.000000118 0.000000024 0.000000068 42 1 0.000001338 0.000001467 0.000000585 43 1 0.000001646 0.000001962 0.000000709 44 1 0.000001064 0.000000625 0.000000510 45 1 0.000000597 -0.000000125 0.000000331 46 1 -0.000000880 0.000000752 -0.000000541 47 1 -0.000000853 0.000001582 -0.000000601 48 1 -0.000000388 0.000001425 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000025 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 DE= -1.15D-10 DEPred=-5.97D-12 R= 1.93D+01 Trust test= 1.93D+01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00220 0.00251 0.00350 0.00681 Eigenvalues --- 0.00854 0.01135 0.01369 0.01696 0.01746 Eigenvalues --- 0.01836 0.01873 0.01952 0.02112 0.02125 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02243 0.02256 0.02267 0.02281 0.02287 Eigenvalues --- 0.02302 0.02316 0.02317 0.02333 0.02427 Eigenvalues --- 0.02512 0.02613 0.02759 0.03752 0.04616 Eigenvalues --- 0.04847 0.05010 0.05362 0.05477 0.05591 Eigenvalues --- 0.05703 0.05989 0.06472 0.06746 0.07206 Eigenvalues --- 0.07642 0.08183 0.08310 0.09543 0.12782 Eigenvalues --- 0.14970 0.15587 0.15838 0.15918 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16029 0.16095 0.16210 0.16783 0.17235 Eigenvalues --- 0.19097 0.19542 0.20871 0.22047 0.22288 Eigenvalues --- 0.22830 0.22981 0.23103 0.23782 0.24274 Eigenvalues --- 0.24405 0.24623 0.24902 0.25002 0.25006 Eigenvalues --- 0.25647 0.25713 0.25950 0.26281 0.27882 Eigenvalues --- 0.29621 0.29790 0.30622 0.31205 0.32192 Eigenvalues --- 0.33614 0.34627 0.34723 0.34995 0.35043 Eigenvalues --- 0.35127 0.35192 0.35426 0.35852 0.35952 Eigenvalues --- 0.35992 0.36014 0.36027 0.36042 0.36198 Eigenvalues --- 0.36493 0.36505 0.36581 0.37189 0.38544 Eigenvalues --- 0.39225 0.40766 0.41767 0.42614 0.42926 Eigenvalues --- 0.43549 0.44294 0.46134 0.46480 0.47149 Eigenvalues --- 0.47275 0.47629 0.48046 0.48251 0.48400 Eigenvalues --- 0.48847 0.50160 0.51159 0.52337 0.52845 Eigenvalues --- 0.53184 0.53704 0.54942 0.56228 0.61315 Eigenvalues --- 0.64361 0.69364 1.29154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.48500715D-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= 1.53186183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91629 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20134 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89673 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00000 0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 -0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37886 -0.00000 0.00000 -0.00000 -0.00000 -1.37886 D15 2.76644 -0.00000 0.00000 -0.00000 -0.00000 2.76644 D16 0.71756 0.00000 0.00000 -0.00000 -0.00000 0.71755 D17 1.67709 -0.00000 0.00000 -0.00000 -0.00000 1.67709 D18 -0.46080 -0.00000 0.00000 -0.00000 -0.00000 -0.46080 D19 -2.50968 0.00000 0.00000 -0.00000 -0.00000 -2.50969 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 -0.00000 -0.00000 -3.13556 D24 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00632 D25 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 -0.00000 0.00000 0.00000 0.00000 0.01032 D29 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D30 1.23169 -0.00000 0.00000 -0.00000 -0.00000 1.23169 D31 -2.93765 0.00000 0.00000 -0.00000 -0.00000 -2.93765 D32 -0.82784 0.00000 0.00000 -0.00000 -0.00000 -0.82784 D33 -2.94027 0.00000 0.00000 -0.00000 -0.00000 -2.94027 D34 -0.82643 0.00000 0.00000 -0.00000 -0.00000 -0.82643 D35 1.28338 0.00000 0.00000 -0.00000 -0.00000 1.28338 D36 -0.85698 -0.00000 0.00000 -0.00000 -0.00000 -0.85698 D37 1.25687 -0.00000 0.00000 -0.00000 -0.00000 1.25687 D38 -2.91651 -0.00000 0.00000 -0.00000 -0.00000 -2.91651 D39 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97029 D40 1.15492 0.00000 0.00000 0.00000 0.00000 1.15493 D41 -3.06578 -0.00000 0.00000 0.00000 0.00000 -3.06577 D42 -3.07746 0.00000 0.00000 0.00000 0.00000 -3.07746 D43 -0.95225 0.00000 0.00000 0.00000 0.00000 -0.95224 D44 1.11024 -0.00000 0.00000 0.00000 0.00000 1.11024 D45 1.08041 -0.00000 0.00000 0.00000 0.00000 1.08041 D46 -3.07757 0.00000 0.00000 0.00000 0.00000 -3.07756 D47 -1.01508 -0.00000 0.00000 0.00000 0.00000 -1.01508 D48 0.07562 -0.00000 0.00000 -0.00000 -0.00000 0.07562 D49 -3.07067 -0.00000 0.00000 -0.00000 -0.00000 -3.07067 D50 2.16634 0.00000 0.00000 -0.00000 -0.00000 2.16634 D51 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D52 -2.01396 -0.00000 0.00000 -0.00000 -0.00000 -2.01397 D53 1.12293 -0.00000 0.00000 -0.00000 -0.00000 1.12293 D54 1.01670 -0.00000 0.00000 0.00000 0.00000 1.01671 D55 3.11232 -0.00000 0.00000 0.00000 0.00000 3.11233 D56 -1.07349 -0.00000 0.00000 0.00000 0.00000 -1.07348 D57 -1.10933 0.00000 0.00000 0.00001 0.00001 -1.10932 D58 0.98629 0.00000 0.00000 0.00001 0.00001 0.98629 D59 3.08367 0.00000 0.00000 0.00001 0.00001 3.08367 D60 3.09220 -0.00000 0.00000 0.00000 0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D62 1.00201 -0.00000 0.00000 0.00000 0.00000 1.00201 D63 2.29731 -0.00000 0.00000 -0.00002 -0.00002 2.29729 D64 -0.85194 -0.00000 0.00000 -0.00001 -0.00001 -0.85195 D65 -1.84657 -0.00000 0.00000 -0.00002 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0.00000 0.00505 D84 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D85 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11947 0.00000 0.00000 0.00000 0.00000 -3.11947 D88 0.01368 0.00000 0.00000 0.00000 0.00000 0.01369 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D93 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D95 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.146069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090855 6.694013 2 9 0 -1.723577 11.016838 3.033698 3 9 0 2.311096 9.211237 -0.086304 4 8 0 1.182473 8.320958 4.470134 5 7 0 1.081521 11.278828 4.989415 6 7 0 2.355143 11.067814 5.378254 7 7 0 2.183441 13.004715 4.225263 8 7 0 -0.474353 7.323286 6.509524 9 7 0 3.564413 4.010998 12.041777 10 6 0 2.971831 12.129538 4.897524 11 6 0 1.001212 12.430692 4.301015 12 6 0 0.044771 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252288 8.309440 4.388233 15 6 0 -1.246120 7.079324 3.480129 16 6 0 -1.420541 7.885669 5.816483 17 6 0 -2.169501 7.369016 8.064577 18 6 0 -0.874054 7.026978 7.792590 19 6 0 2.813714 4.524054 11.323207 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191041 6.311999 10.084737 22 6 0 0.701842 5.700221 10.942725 23 6 0 1.886967 5.155114 10.439302 24 6 0 2.162965 5.231845 9.071946 25 6 0 1.260657 5.843294 8.221569 26 6 0 0.183187 9.635530 2.803987 27 6 0 1.216699 9.193200 1.985004 28 6 0 1.305872 9.653694 0.684416 29 6 0 0.399082 10.549147 0.148835 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719157 10.539116 2.255739 32 1 0 4.028188 12.281069 5.043849 33 1 0 0.073626 12.798905 3.895183 34 1 0 1.028596 7.882522 5.322468 35 1 0 -2.084130 8.959715 4.117374 36 1 0 -2.727608 7.220878 8.972586 37 1 0 -1.093618 6.747515 10.489832 38 1 0 0.493926 5.647122 12.001435 39 1 0 3.079436 4.810883 8.684739 40 1 0 1.467121 5.898056 7.163139 41 1 0 1.944567 8.498214 2.371689 42 1 0 0.505974 10.884643 -0.871749 43 1 0 -1.366777 11.708192 0.598865 44 1 0 -0.910061 10.827566 5.197701 45 1 0 0.190127 9.913122 6.237514 46 1 0 -0.388005 6.452606 3.714428 47 1 0 -2.155298 6.497314 3.620376 48 1 0 -1.183246 7.378022 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378443 3.429584 5.616913 3.004803 0.000000 6 N 6.182100 4.704838 5.771500 3.121707 1.348271 7 N 7.489337 4.542716 5.744247 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329667 12.577366 13.255325 9.032119 10.426981 10 C 7.350241 5.172892 5.813053 4.229628 2.074951 11 C 6.307635 3.321077 5.597253 4.117204 1.344296 12 C 3.965829 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753689 3.991401 5.469761 2.901694 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296264 17 C 1.712975 6.230185 9.481898 5.006190 5.942424 18 C 2.538971 6.267992 8.774573 4.116114 5.455300 19 C 8.173559 11.465566 12.345009 8.002627 9.420424 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614020 10.868135 6.119332 7.228493 22 C 6.061819 9.833707 11.685735 6.999550 8.167430 23 C 6.750436 10.111321 11.288064 6.793368 8.237104 24 C 6.282526 9.221269 9.986543 5.628557 7.375811 25 C 4.970172 7.911082 9.025919 4.496465 6.326448 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731218 3.612043 2.345440 4.924648 4.942608 30 C 6.820055 2.344409 3.600930 4.776706 4.389521 31 C 5.518314 1.357313 4.053500 3.666055 3.355979 32 H 8.263879 6.222683 6.220188 4.910165 3.112923 33 H 6.232684 2.673548 5.807742 4.648884 2.126929 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119536 10.555262 6.063909 6.844128 37 H 4.413466 8.614981 11.380538 6.625185 7.451082 38 H 6.757563 10.685105 12.732574 8.021470 9.012758 39 H 7.105233 9.670423 9.843001 5.803619 7.712419 40 H 4.909899 7.309909 8.015228 3.633697 5.816053 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902532 43 H 7.251838 2.556107 4.497887 5.740971 5.045339 44 H 3.700209 2.319600 6.396021 3.345315 2.052662 45 H 3.617019 3.891644 6.706849 2.577473 2.053653 46 H 4.227988 4.804098 5.416711 2.555040 5.203607 47 H 3.541522 4.577846 6.407303 3.897240 5.934151 48 H 4.647025 3.727068 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780773 11.995496 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830614 0.000000 11 C 2.202501 1.316399 5.756770 11.720949 2.080831 12 C 2.435731 3.585620 3.288215 9.919187 3.463119 13 C 3.210725 4.413598 2.959808 9.975290 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135662 10.288716 6.730883 16 C 4.957204 6.459512 1.300712 8.866631 6.176394 17 C 6.431939 8.090089 2.300827 7.744170 7.689349 18 C 5.708334 7.603120 1.376160 6.844831 7.014867 19 C 8.852883 11.076988 6.466732 1.158931 9.957800 20 C 6.183376 8.269088 2.455417 5.378751 7.478786 21 C 7.159037 9.206739 3.726274 4.819549 8.411582 22 C 7.906187 10.033697 4.865290 3.500815 9.112268 23 C 7.797013 10.015908 5.071484 2.586650 8.973897 24 C 6.909329 9.160146 4.230317 3.503487 8.102977 25 C 6.047971 8.252754 2.851620 4.822716 7.313977 26 C 3.660011 4.168027 4.416994 11.331585 4.287133 27 C 4.040344 4.525594 5.179529 11.554465 4.492811 28 C 5.013265 4.953491 6.521648 12.881409 5.162897 29 C 5.607318 5.082422 7.185224 13.935882 5.627319 30 C 5.335911 4.756030 6.661275 13.759931 5.457776 31 C 4.413721 4.287572 5.338181 12.519259 4.809559 32 H 2.093536 2.144024 6.855705 10.843438 1.077154 33 H 3.225135 2.145373 6.092411 12.481182 3.138843 34 H 3.450931 5.364176 1.995170 8.158933 4.689764 35 H 5.073563 5.880971 3.315368 10.917510 6.018236 36 H 7.317957 8.950321 3.339809 7.701480 8.554805 37 H 7.529087 9.441212 4.069134 5.620882 8.761733 38 H 8.758684 10.837780 5.823073 3.479429 9.931127 39 H 7.113834 9.371693 4.865506 3.484928 8.241195 40 H 5.540830 7.723266 2.495559 5.635667 6.799157 41 H 3.976286 4.878663 4.934907 10.782839 4.541105 42 H 6.520392 5.769587 8.253938 14.945241 6.396462 43 H 6.091414 5.237917 7.413481 14.645943 6.122052 44 H 3.279005 3.905812 3.767054 10.645557 4.105402 45 H 2.599795 4.192899 2.687522 8.939259 3.800783 46 H 5.620794 7.057154 2.928840 9.535608 6.701923 47 H 6.657603 7.844540 3.443106 10.479354 7.722727 48 H 5.898798 6.796931 4.135811 11.232176 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505336 1.499263 2.477734 17 C 7.059630 4.642819 4.775275 3.903996 4.685480 18 C 6.701331 4.261536 4.243358 3.657515 4.328798 19 C 10.728991 8.843299 8.894511 8.885684 9.193776 20 C 7.539327 5.241583 5.256565 4.914256 5.440703 21 C 8.503606 6.289243 6.503704 6.129126 6.732223 22 C 9.460506 7.365738 7.566228 7.320384 7.834974 23 C 9.560186 7.552856 7.595951 7.511333 7.870762 24 C 8.714060 6.707602 6.562480 6.562981 6.804664 25 C 7.670193 5.508688 5.308919 5.204924 5.503904 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631132 2.524537 3.557027 3.573422 28 C 4.569937 4.767812 3.792909 4.697815 4.577778 29 C 4.598192 5.104470 4.333103 5.071075 5.083688 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929050 5.585201 5.825824 4.937392 5.690513 37 H 8.659576 6.449446 6.798033 6.300341 7.019209 38 H 10.274756 8.229349 8.528018 8.252154 8.814285 39 H 9.033136 7.165590 6.900380 7.033044 7.137523 40 H 7.147318 5.020265 4.586432 4.572752 4.724577 41 H 4.480692 3.884816 2.719075 3.784437 3.663655 42 H 5.421532 6.151422 5.412401 6.114782 6.040623 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727867 10.277352 6.743691 27 C 4.831656 7.194109 6.541546 10.561885 7.379019 28 C 6.074319 8.471408 7.885294 11.906749 8.755039 29 C 6.521302 8.908975 8.511965 12.922801 9.527378 30 C 5.825088 8.127478 7.909770 12.699387 9.051039 31 C 4.495733 6.774631 6.558645 11.440328 7.717162 32 H 7.043092 8.465483 7.693700 10.053684 7.990195 33 H 5.483048 7.204107 7.028728 11.452370 8.019250 34 H 2.498466 4.243899 3.233193 7.104563 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665087 3.396883 39 H 6.158815 5.871966 4.619209 2.667281 3.396724 40 H 3.755354 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968738 9.584197 13.946315 10.596233 43 H 6.468238 8.672351 8.596872 13.568339 9.808872 44 H 3.049300 4.665483 4.602087 9.545814 5.747068 45 H 2.623372 3.921540 3.446820 7.860631 4.308937 46 H 2.745621 4.789294 4.146993 8.477254 5.020540 47 H 2.700053 4.528907 4.396533 9.376483 5.559690 48 H 3.427317 5.715041 5.377688 10.154602 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012192 9.055093 9.015266 7.911970 6.700163 27 C 8.711414 9.628434 9.393111 8.173891 7.079445 28 C 10.088296 11.010346 10.757913 9.520400 8.445701 29 C 10.817755 11.836883 11.713373 10.535981 9.383837 30 C 10.270424 11.383236 11.420370 10.341307 9.107808 31 C 8.912947 10.044793 10.136570 9.106834 7.846116 32 H 8.879315 9.442927 9.191026 8.330437 7.694288 33 H 8.969982 10.022665 10.224541 9.403436 8.276907 34 H 5.160743 6.037921 5.861531 4.729849 3.552054 35 H 6.797324 8.060481 8.379223 7.515492 6.143623 36 H 2.914981 4.237331 5.264308 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296473 9.101416 8.733041 7.457232 6.460451 42 H 11.892834 12.903426 12.754392 11.557544 10.424643 43 H 10.976475 12.139618 12.262294 11.233665 9.970258 44 H 6.692567 7.867222 8.214283 7.467620 6.220832 45 H 5.283417 6.336355 6.570610 5.817254 4.652527 46 H 6.374905 7.348614 7.216849 6.058111 4.837734 47 H 6.758744 7.900342 8.039848 7.068835 5.767796 48 H 7.786846 8.873842 8.856172 7.736178 6.465996 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176861 5.176479 5.772241 6.334913 6.329215 33 H 3.348082 4.237512 4.660452 4.382061 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235668 8.262804 9.533170 9.935399 9.105490 37 H 8.309216 9.146094 10.504743 11.118308 10.448007 38 H 10.029806 10.650162 12.032739 12.826651 12.324532 39 H 8.139332 8.219546 9.518589 10.628906 10.574007 40 H 5.883826 6.142781 7.490305 8.483738 8.304202 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359489 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774533 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756327 9.310278 8.046199 5.279224 5.197183 37 H 9.072857 9.301174 9.026138 5.700323 6.817857 38 H 10.971862 10.242473 10.818316 7.063390 8.931857 39 H 9.411376 8.364203 9.786891 4.994575 8.045872 40 H 7.099424 7.196757 7.761642 2.741985 5.591228 41 H 3.357700 5.078574 4.931268 3.150424 4.414838 42 H 3.376614 7.024977 5.155091 6.903201 5.941829 43 H 2.128704 7.013680 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351666 7.432436 6.365633 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866924 2.513064 48 H 3.200021 7.616004 5.752999 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279481 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941578 2.469164 0.000000 41 H 8.187347 8.843062 10.147171 7.398577 5.472364 42 H 10.990458 12.196723 13.897864 11.612052 9.505224 43 H 9.597242 11.068611 13.046738 11.520548 9.212944 44 H 5.528239 6.684845 8.665966 8.017231 5.814981 45 H 4.820993 5.454473 7.177313 6.353728 4.313728 46 H 5.806222 6.818428 8.372640 6.278726 3.955076 47 H 5.431137 6.955515 8.830819 7.476247 5.102176 48 H 6.719080 8.079682 9.865095 7.988511 5.618481 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768567 0.000000 46 H 3.380584 6.440122 6.187560 4.648969 4.321501 47 H 4.729874 6.819839 6.074910 4.773851 4.900834 48 H 3.322964 5.107480 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245600292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847329540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000022 0.000012 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3453 3304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3028 766. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000519 0.000001265 -0.000000241 2 9 0.000001217 0.000001551 0.000000544 3 9 0.000000514 0.000000458 0.000000262 4 8 -0.000000035 -0.000000162 0.000000076 5 7 0.000001508 -0.000000389 0.000000792 6 7 0.000000932 -0.000000712 0.000000590 7 7 0.000002318 -0.000000403 0.000001141 8 7 -0.000000822 0.000000132 -0.000000151 9 7 -0.000002312 -0.000003070 -0.000000962 10 6 0.000001689 -0.000001218 0.000001047 11 6 0.000001602 -0.000000229 0.000001081 12 6 0.000000910 0.000000281 0.000000429 13 6 0.000000275 0.000000367 0.000000141 14 6 -0.000000021 0.000001015 -0.000000192 15 6 -0.000000569 0.000001219 -0.000000386 16 6 0.000000105 0.000000492 0.000000022 17 6 -0.000000603 0.000000425 -0.000000305 18 6 -0.000000459 0.000000060 -0.000000849 19 6 -0.000002165 -0.000002499 -0.000000964 20 6 -0.000001087 -0.000000711 -0.000000515 21 6 -0.000001221 -0.000000880 -0.000000692 22 6 -0.000001529 -0.000001537 -0.000000696 23 6 -0.000001595 -0.000002002 -0.000000696 24 6 -0.000001682 -0.000001650 -0.000000720 25 6 -0.000001456 -0.000001013 -0.000000639 26 6 0.000000656 0.000000667 0.000000293 27 6 0.000000490 0.000000408 0.000000183 28 6 0.000000692 0.000000732 0.000000323 29 6 0.000001197 0.000001242 0.000000478 30 6 0.000001325 0.000001547 0.000000533 31 6 0.000000996 0.000001310 0.000000443 32 1 0.000001740 -0.000001553 0.000001049 33 1 0.000001942 0.000000572 0.000000978 34 1 -0.000000289 -0.000000275 -0.000000191 35 1 0.000000210 0.000001461 -0.000000015 36 1 -0.000000792 0.000000537 -0.000000415 37 1 -0.000001027 -0.000000621 -0.000000480 38 1 -0.000001602 -0.000001697 -0.000000672 39 1 -0.000001814 -0.000002001 -0.000000783 40 1 -0.000001258 -0.000000910 -0.000000494 41 1 0.000000087 0.000000042 0.000000055 42 1 0.000001330 0.000001467 0.000000589 43 1 0.000001640 0.000001971 0.000000712 44 1 0.000001003 0.000000653 0.000000501 45 1 0.000000600 -0.000000130 0.000000284 46 1 -0.000000879 0.000000776 -0.000000534 47 1 -0.000000847 0.000001580 -0.000000593 48 1 -0.000000396 0.000001430 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000070 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 DE= 2.18D-11 DEPred=-1.15D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00111 0.00182 0.00274 0.00353 0.00693 Eigenvalues --- 0.00869 0.01144 0.01387 0.01695 0.01761 Eigenvalues --- 0.01837 0.01882 0.01953 0.02112 0.02124 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02238 Eigenvalues --- 0.02248 0.02256 0.02267 0.02281 0.02290 Eigenvalues --- 0.02302 0.02317 0.02320 0.02334 0.02428 Eigenvalues --- 0.02512 0.02614 0.02764 0.03759 0.04614 Eigenvalues --- 0.04957 0.05005 0.05371 0.05504 0.05596 Eigenvalues --- 0.05703 0.05995 0.06487 0.06754 0.07237 Eigenvalues --- 0.07633 0.08188 0.08299 0.09554 0.12792 Eigenvalues --- 0.15189 0.15591 0.15842 0.15924 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16028 0.16094 0.16216 0.16822 0.17206 Eigenvalues --- 0.19113 0.19552 0.21039 0.22047 0.22297 Eigenvalues --- 0.22790 0.23039 0.23095 0.23804 0.24278 Eigenvalues --- 0.24394 0.24621 0.24898 0.25003 0.25009 Eigenvalues --- 0.25654 0.25722 0.25954 0.26262 0.27921 Eigenvalues --- 0.29617 0.29843 0.30657 0.31205 0.32197 Eigenvalues --- 0.33650 0.34639 0.34746 0.34999 0.35043 Eigenvalues --- 0.35133 0.35193 0.35426 0.35856 0.35952 Eigenvalues --- 0.35994 0.36017 0.36033 0.36039 0.36201 Eigenvalues --- 0.36494 0.36508 0.36587 0.37214 0.38685 Eigenvalues --- 0.39240 0.40772 0.41752 0.42713 0.42926 Eigenvalues --- 0.43569 0.44325 0.46136 0.46574 0.47220 Eigenvalues --- 0.47281 0.47623 0.48147 0.48222 0.48402 Eigenvalues --- 0.48857 0.50233 0.51218 0.52321 0.52850 Eigenvalues --- 0.53189 0.53702 0.55016 0.56228 0.61313 Eigenvalues --- 0.64544 0.69723 1.29228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.24257887D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30636 0.69364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 -0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A29 1.87935 0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 -0.00000 0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 -0.00000 0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 0.00000 2.08919 A71 2.10431 0.00000 -0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 -0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 -0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 -0.00000 0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 -0.00001 -0.00000 -0.00001 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 0.00000 -0.00000 -0.00000 -0.00000 -3.11531 D5 1.20135 0.00000 -0.00000 0.00000 -0.00000 1.20135 D6 -0.89672 -0.00000 -0.00000 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0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.301747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900800 8.090844 6.694012 2 9 0 -1.723571 11.016848 3.033703 3 9 0 2.311083 9.211223 -0.086310 4 8 0 1.182468 8.320952 4.470132 5 7 0 1.081533 11.278823 4.989413 6 7 0 2.355155 11.067801 5.378248 7 7 0 2.183459 13.004704 4.225258 8 7 0 -0.474356 7.323293 6.509527 9 7 0 3.564423 4.011019 12.041781 10 6 0 2.971848 12.129522 4.897516 11 6 0 1.001228 12.430687 4.301013 12 6 0 0.044778 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246133 7.079332 3.480130 16 6 0 -1.420544 7.885673 5.816486 17 6 0 -2.169508 7.369004 8.064575 18 6 0 -0.874058 7.026976 7.792591 19 6 0 2.813721 4.524071 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191064 6.311960 10.084733 22 6 0 0.701822 5.700186 10.942720 23 6 0 1.886970 5.155125 10.439304 24 6 0 2.162989 5.231895 9.071955 25 6 0 1.260677 5.843339 8.221577 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216692 9.193192 1.985001 28 6 0 1.305864 9.653686 0.684412 29 6 0 0.399078 10.549144 0.148834 30 6 0 -0.633365 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028205 12.281047 5.043838 33 1 0 0.073643 12.798906 3.895185 34 1 0 1.028592 7.882518 5.322467 35 1 0 -2.084132 8.959725 4.117380 36 1 0 -2.727618 7.220861 8.972582 37 1 0 -1.093660 6.747439 10.489823 38 1 0 0.493889 5.647057 12.001426 39 1 0 3.079477 4.810968 8.684753 40 1 0 1.467158 5.898130 7.163152 41 1 0 1.944557 8.498202 2.371684 42 1 0 0.505969 10.884639 -0.871750 43 1 0 -1.366773 11.708199 0.598869 44 1 0 -0.910051 10.827570 5.197704 45 1 0 0.190135 9.913121 6.237514 46 1 0 -0.388020 6.452610 3.714424 47 1 0 -2.155313 6.497324 3.620380 48 1 0 -1.183264 7.378030 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831690 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378461 3.429583 5.616913 3.004802 0.000000 6 N 6.182116 4.704837 5.771500 3.121706 1.348271 7 N 7.489356 4.542715 5.744249 4.795777 2.185598 8 N 2.551627 5.223432 7.404594 2.810610 4.514173 9 N 9.329668 12.577360 13.255322 9.032115 10.426965 10 C 7.350259 5.172891 5.813054 4.229626 2.074951 11 C 6.307653 3.321076 5.597256 4.117204 1.344296 12 C 3.965845 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753680 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962737 4.296267 17 C 1.712975 6.230193 9.481898 5.006194 5.942439 18 C 2.538971 6.267995 8.774573 4.116116 5.455304 19 C 8.173560 11.465561 12.345006 8.002623 9.420410 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614033 10.868144 6.119345 7.228521 22 C 6.061819 9.833716 11.685743 6.999560 8.167450 23 C 6.750437 10.111317 11.288062 6.793365 8.237094 24 C 6.282528 9.221253 9.986530 5.628541 7.375773 25 C 4.970174 7.911067 9.025906 4.496446 6.326410 26 C 5.198971 2.365698 3.614112 2.345787 2.878112 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924647 4.942608 30 C 6.820061 2.344409 3.600930 4.776706 4.389521 31 C 5.518321 1.357313 4.053500 3.666055 3.355979 32 H 8.263896 6.222682 6.220188 4.910164 3.112923 33 H 6.232703 2.673548 5.807745 4.648884 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119544 10.555262 6.063913 6.844145 37 H 4.413465 8.615008 11.380558 6.625209 7.451135 38 H 6.757563 10.685122 12.732589 8.021487 9.012793 39 H 7.105234 9.670398 9.842978 5.803591 7.712358 40 H 4.909902 7.309881 8.015203 3.633658 5.815986 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902532 43 H 7.251845 2.556107 4.497887 5.740971 5.045338 44 H 3.700228 2.319600 6.396021 3.345315 2.052662 45 H 3.617037 3.891644 6.706849 2.577473 2.053653 46 H 4.227980 4.804096 5.416703 2.555040 5.203605 47 H 3.541506 4.577847 6.407300 3.897240 5.934151 48 H 4.647016 3.727066 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780755 11.995476 7.608463 0.000000 10 C 1.318584 1.356256 6.129824 10.830594 0.000000 11 C 2.202501 1.316399 5.756766 11.720932 2.080831 12 C 2.435731 3.585620 3.288211 9.919177 3.463119 13 C 3.210724 4.413598 2.959806 9.975285 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699124 6.886752 3.135667 10.288725 6.730882 16 C 4.957206 6.459514 1.300712 8.866631 6.176396 17 C 6.431954 8.090105 2.300827 7.744172 7.689365 18 C 5.708339 7.603125 1.376160 6.844832 7.014872 19 C 8.852868 11.076971 6.466732 1.158931 9.957783 20 C 6.183375 8.269086 2.455417 5.378752 7.478785 21 C 7.159068 9.206770 3.726277 4.819549 8.411614 22 C 7.906210 10.033719 4.865292 3.500815 9.112292 23 C 7.797001 10.015895 5.071485 2.586650 8.973884 24 C 6.909283 9.160100 4.230315 3.503487 8.102928 25 C 6.047926 8.252711 2.851617 4.822717 7.313931 26 C 3.660010 4.168027 4.416993 11.331581 4.287132 27 C 4.040343 4.525595 5.179528 11.554461 4.492810 28 C 5.013264 4.953492 6.521647 12.881405 5.162897 29 C 5.607317 5.082422 7.185223 13.935877 5.627319 30 C 5.335910 4.756030 6.661274 13.759925 5.457775 31 C 4.413720 4.287571 5.338180 12.519253 4.809558 32 H 2.093536 2.144024 6.855700 10.843415 1.077154 33 H 3.225135 2.145373 6.092407 12.481167 3.138843 34 H 3.450928 5.364175 1.995169 8.158930 4.689762 35 H 5.073562 5.880971 3.315367 10.917509 6.018235 36 H 7.317975 8.950341 3.339809 7.701484 8.554825 37 H 7.529147 9.441274 4.069140 5.620881 8.761796 38 H 8.758725 10.837823 5.823076 3.479429 9.931171 39 H 7.113760 9.371620 4.865502 3.484928 8.241116 40 H 5.540750 7.723192 2.495553 5.635666 6.799076 41 H 3.976286 4.878664 4.934906 10.782836 4.541105 42 H 6.520392 5.769587 8.253938 14.945236 6.396462 43 H 6.091413 5.237916 7.413481 14.645938 6.122051 44 H 3.279005 3.905812 3.767051 10.645547 4.105402 45 H 2.599795 4.192899 2.687517 8.939247 3.800784 46 H 5.620792 7.057151 2.928847 9.535620 6.701921 47 H 6.657602 7.844540 3.443111 10.479364 7.722726 48 H 5.898798 6.796931 4.135816 11.232186 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505336 1.499263 2.477733 17 C 7.059645 4.642832 4.775280 3.903996 4.685474 18 C 6.701335 4.261540 4.243360 3.657516 4.328798 19 C 10.728977 8.843290 8.894506 8.885685 9.193784 20 C 7.539326 5.241582 5.256565 4.914256 5.440706 21 C 8.503633 6.289265 6.503717 6.129130 6.732221 22 C 9.460526 7.365753 7.566237 7.320387 7.834974 23 C 9.560175 7.552848 7.595948 7.511334 7.870769 24 C 8.714021 6.707574 6.562464 6.562979 6.804678 25 C 7.670155 5.508659 5.308902 5.204922 5.503917 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577775 29 C 4.598193 5.104471 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681034 4.707064 5.884523 34 H 4.661539 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929068 5.585215 5.825829 4.937391 5.690505 37 H 8.659632 6.449489 6.798058 6.300349 7.019202 38 H 10.274793 8.229375 8.528034 8.252159 8.814282 39 H 9.033073 7.165546 6.900354 7.033039 7.137540 40 H 7.147252 5.020212 4.586399 4.572747 4.724599 41 H 4.480694 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040620 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561881 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755038 29 C 6.521302 8.908978 8.511966 12.922797 9.527378 30 C 5.825089 8.127483 7.909771 12.699383 9.051040 31 C 4.495734 6.774637 6.558647 11.440324 7.717162 32 H 7.043094 8.465499 7.693704 10.053664 7.990194 33 H 5.483051 7.204122 7.028733 11.452357 8.019249 34 H 2.498466 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568335 9.808873 44 H 3.049304 4.665497 4.602092 9.545805 5.747068 45 H 2.623375 3.921556 3.446825 7.860621 4.308936 46 H 2.745622 4.789289 4.146996 8.477265 5.020546 47 H 2.700051 4.528895 4.396531 9.376492 5.559692 48 H 3.427317 5.715035 5.377689 10.154611 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012205 9.055102 9.015263 7.911955 6.700148 27 C 8.711425 9.628443 9.393109 8.173877 7.079430 28 C 10.088307 11.010354 10.757911 9.520387 8.445688 29 C 10.817767 11.836893 11.713370 10.535967 9.383823 30 C 10.270436 11.383246 11.420367 10.341293 9.107794 31 C 8.912960 10.044802 10.136567 9.106819 7.846100 32 H 8.879349 9.442953 9.191012 8.330384 7.694239 33 H 8.970007 10.022683 10.224531 9.403402 8.276873 34 H 5.160755 6.037930 5.861528 4.729833 3.552036 35 H 6.797328 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296484 9.101425 8.733039 7.457218 6.460436 42 H 11.892845 12.903435 12.754389 11.557530 10.424630 43 H 10.976488 12.139627 12.262291 11.233651 9.970244 44 H 6.692587 7.867236 8.214276 7.467595 6.220807 45 H 5.283442 6.336372 6.570602 5.817223 4.652493 46 H 6.374904 7.348616 7.216860 6.058129 4.837752 47 H 6.758734 7.900336 8.039855 7.068854 5.767815 48 H 7.786845 8.873844 8.856179 7.736191 6.466008 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348083 4.237515 4.660455 4.382063 3.515019 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105495 37 H 8.309240 9.146116 10.504764 11.118331 10.448032 38 H 10.029822 10.650177 12.032754 12.826667 12.324548 39 H 8.139307 8.219522 9.518565 10.628882 10.573983 40 H 5.883796 6.142753 7.490279 8.483712 8.304176 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616185 4.721980 5.487672 5.324553 47 H 3.997924 4.616556 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331263 5.207679 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756333 9.310298 8.046217 5.279228 5.197182 37 H 9.072882 9.301241 9.026190 5.700345 6.817864 38 H 10.971878 10.242521 10.818350 7.063405 8.931861 39 H 9.411351 8.364115 9.786836 4.994550 8.045865 40 H 7.099396 7.196671 7.761584 2.741944 5.591221 41 H 3.357700 5.078574 4.931270 3.150424 4.414838 42 H 3.376614 7.024976 5.155094 6.903201 5.941830 43 H 2.128704 7.013679 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379846 3.252110 46 H 4.351663 7.432433 6.365632 2.576281 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513065 48 H 3.200019 7.616004 5.752999 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279467 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283206 4.941577 2.469163 0.000000 41 H 8.187348 8.843083 10.147186 7.398552 5.472334 42 H 10.990461 12.196745 13.897880 11.612028 9.505199 43 H 9.597248 11.068636 13.046754 11.520523 9.212918 44 H 5.528255 6.684887 8.665991 8.017191 5.814936 45 H 4.821010 5.454521 7.177342 6.353680 4.313669 46 H 5.806217 6.818423 8.372639 6.278750 3.955105 47 H 5.431123 6.955495 8.830806 7.476275 5.102211 48 H 6.719073 8.079678 9.865095 7.988528 5.618499 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440116 6.187556 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900834 48 H 3.322964 5.107477 4.707066 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245489635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847218890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000015 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2892 2734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2375 621. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000177 0.000001163 -0.000000261 2 9 0.000001251 0.000001522 0.000000512 3 9 0.000000559 0.000000448 0.000000234 4 8 -0.000000048 -0.000000143 -0.000000020 5 7 0.000001191 -0.000000139 0.000000650 6 7 0.000001230 -0.000000955 0.000000757 7 7 0.000001978 -0.000000585 0.000001171 8 7 -0.000000562 0.000000092 -0.000000319 9 7 -0.000002283 -0.000003109 -0.000000926 10 6 0.000001701 -0.000001019 0.000000972 11 6 0.000001854 0.000000012 0.000000960 12 6 0.000000789 0.000000149 0.000000410 13 6 0.000000327 0.000000461 0.000000115 14 6 -0.000000046 0.000000990 -0.000000097 15 6 -0.000000592 0.000001198 -0.000000426 16 6 -0.000000437 0.000000783 -0.000000338 17 6 -0.000000587 0.000000504 -0.000000399 18 6 -0.000000830 -0.000000049 -0.000000267 19 6 -0.000002177 -0.000002478 -0.000000990 20 6 -0.000001131 -0.000000649 -0.000000574 21 6 -0.000001175 -0.000000897 -0.000000524 22 6 -0.000001431 -0.000001530 -0.000000691 23 6 -0.000001732 -0.000001929 -0.000000746 24 6 -0.000001666 -0.000001731 -0.000000660 25 6 -0.000001287 -0.000001137 -0.000000574 26 6 0.000000595 0.000000741 0.000000229 27 6 0.000000413 0.000000461 0.000000235 28 6 0.000000704 0.000000729 0.000000321 29 6 0.000001133 0.000001275 0.000000495 30 6 0.000001300 0.000001530 0.000000609 31 6 0.000001085 0.000001229 0.000000445 32 1 0.000001737 -0.000001584 0.000001076 33 1 0.000002071 0.000000476 0.000001063 34 1 -0.000000278 -0.000000294 -0.000000116 35 1 0.000000267 0.000001413 0.000000018 36 1 -0.000000727 0.000000533 -0.000000449 37 1 -0.000001020 -0.000000554 -0.000000491 38 1 -0.000001577 -0.000001649 -0.000000721 39 1 -0.000001852 -0.000002039 -0.000000796 40 1 -0.000001270 -0.000000941 -0.000000629 41 1 0.000000122 0.000000020 0.000000061 42 1 0.000001338 0.000001468 0.000000578 43 1 0.000001651 0.000001958 0.000000705 44 1 0.000001081 0.000000624 0.000000514 45 1 0.000000607 -0.000000125 0.000000348 46 1 -0.000000864 0.000000747 -0.000000536 47 1 -0.000000841 0.000001586 -0.000000598 48 1 -0.000000393 0.000001424 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000029 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 DE= 1.36D-12 DEPred=-3.30D-11 R=-4.13D-02 Trust test=-4.13D-02 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00231 0.00251 0.00343 0.00681 Eigenvalues --- 0.00852 0.01135 0.01372 0.01697 0.01737 Eigenvalues --- 0.01833 0.01873 0.01953 0.02112 0.02125 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02242 0.02256 0.02267 0.02281 0.02289 Eigenvalues --- 0.02304 0.02317 0.02317 0.02333 0.02429 Eigenvalues --- 0.02512 0.02614 0.02759 0.03751 0.04619 Eigenvalues --- 0.04783 0.05010 0.05365 0.05463 0.05590 Eigenvalues --- 0.05702 0.05990 0.06470 0.06745 0.07136 Eigenvalues --- 0.07661 0.08163 0.08294 0.09542 0.12782 Eigenvalues --- 0.14883 0.15564 0.15830 0.15917 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16029 0.16097 0.16198 0.16798 0.17242 Eigenvalues --- 0.19093 0.19536 0.20867 0.22046 0.22265 Eigenvalues --- 0.22840 0.22919 0.23100 0.23780 0.24259 Eigenvalues --- 0.24410 0.24627 0.24897 0.25006 0.25008 Eigenvalues --- 0.25596 0.25684 0.25941 0.26311 0.27922 Eigenvalues --- 0.29584 0.29785 0.30620 0.31232 0.32193 Eigenvalues --- 0.33625 0.34620 0.34725 0.34994 0.35043 Eigenvalues --- 0.35126 0.35191 0.35425 0.35850 0.35951 Eigenvalues --- 0.35991 0.36011 0.36027 0.36044 0.36198 Eigenvalues --- 0.36493 0.36508 0.36587 0.37203 0.38412 Eigenvalues --- 0.39232 0.40780 0.41711 0.42549 0.42927 Eigenvalues --- 0.43547 0.44295 0.46136 0.46457 0.47113 Eigenvalues --- 0.47277 0.47631 0.48067 0.48199 0.48366 Eigenvalues --- 0.48845 0.50040 0.51158 0.52324 0.52846 Eigenvalues --- 0.53177 0.53704 0.54964 0.56236 0.61281 Eigenvalues --- 0.64291 0.69340 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.66790290D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69935 0.30065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 0.00000 -0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.374942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090848 6.694012 2 9 0 -1.723572 11.016845 3.033701 3 9 0 2.311087 9.211227 -0.086308 4 8 0 1.182470 8.320954 4.470132 5 7 0 1.081529 11.278825 4.989413 6 7 0 2.355151 11.067806 5.378249 7 7 0 2.183453 13.004708 4.225259 8 7 0 -0.474355 7.323291 6.509527 9 7 0 3.564419 4.011012 12.041780 10 6 0 2.971842 12.129528 4.897517 11 6 0 1.001222 12.430688 4.301014 12 6 0 0.044776 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246129 7.079330 3.480130 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169506 7.369008 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813718 4.524065 11.323209 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191057 6.311972 10.084734 22 6 0 0.701828 5.700196 10.942721 23 6 0 1.886969 5.155121 10.439303 24 6 0 2.162981 5.231880 9.071952 25 6 0 1.260671 5.843325 8.221575 26 6 0 0.183185 9.635530 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684413 29 6 0 0.399079 10.549145 0.148834 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719155 10.539119 2.255741 32 1 0 4.028200 12.281055 5.043840 33 1 0 0.073637 12.798906 3.895185 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084131 8.959722 4.117378 36 1 0 -2.727615 7.220867 8.972583 37 1 0 -1.093648 6.747462 10.489826 38 1 0 0.493900 5.647076 12.001428 39 1 0 3.079465 4.810942 8.684749 40 1 0 1.467147 5.898108 7.163148 41 1 0 1.944560 8.498205 2.371686 42 1 0 0.505970 10.884640 -0.871750 43 1 0 -1.366774 11.708197 0.598868 44 1 0 -0.910054 10.827569 5.197704 45 1 0 0.190133 9.913121 6.237514 46 1 0 -0.388015 6.452609 3.714426 47 1 0 -2.155308 6.497321 3.620379 48 1 0 -1.183258 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378455 3.429583 5.616913 3.004803 0.000000 6 N 6.182111 4.704836 5.771500 3.121706 1.348271 7 N 7.489350 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577362 13.255323 9.032116 10.426971 10 C 7.350253 5.172890 5.813054 4.229627 2.074951 11 C 6.307647 3.321075 5.597256 4.117204 1.344296 12 C 3.965840 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942434 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465563 12.345007 8.002624 9.420415 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614029 10.868142 6.119341 7.228513 22 C 6.061819 9.833713 11.685741 6.999557 8.167445 23 C 6.750437 10.111318 11.288063 6.793366 8.237098 24 C 6.282527 9.221258 9.986534 5.628546 7.375785 25 C 4.970173 7.911071 9.025910 4.496452 6.326422 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820059 2.344409 3.600930 4.776706 4.389520 31 C 5.518319 1.357313 4.053500 3.666055 3.355979 32 H 8.263891 6.222681 6.220188 4.910164 3.112923 33 H 6.232696 2.673547 5.807745 4.648884 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555262 6.063911 6.844140 37 H 4.413465 8.615000 11.380552 6.625202 7.451120 38 H 6.757563 10.685117 12.732584 8.021482 9.012783 39 H 7.105234 9.670405 9.842985 5.803599 7.712377 40 H 4.909901 7.309890 8.015211 3.633670 5.816007 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251843 2.556107 4.497887 5.740971 5.045338 44 H 3.700221 2.319600 6.396021 3.345315 2.052662 45 H 3.617032 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416706 2.555040 5.203606 47 H 3.541511 4.577847 6.407300 3.897240 5.934151 48 H 4.647019 3.727067 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675352 0.000000 9 N 9.780762 11.995484 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830602 0.000000 11 C 2.202501 1.316399 5.756767 11.720938 2.080831 12 C 2.435731 3.585620 3.288213 9.919180 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288721 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176396 17 C 6.431950 8.090100 2.300827 7.744171 7.689361 18 C 5.708338 7.603124 1.376160 6.844831 7.014871 19 C 8.852874 11.076977 6.466732 1.158931 9.957790 20 C 6.183377 8.269088 2.455417 5.378751 7.478786 21 C 7.159060 9.206762 3.726276 4.819548 8.411606 22 C 7.906204 10.033714 4.865291 3.500815 9.112287 23 C 7.797006 10.015900 5.071484 2.586650 8.973889 24 C 6.909298 9.160115 4.230315 3.503487 8.102945 25 C 6.047941 8.252725 2.851617 4.822716 7.313946 26 C 3.660010 4.168026 4.416993 11.331582 4.287132 27 C 4.040343 4.525595 5.179528 11.554462 4.492810 28 C 5.013264 4.953492 6.521647 12.881406 5.162897 29 C 5.607317 5.082422 7.185223 13.935878 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287571 5.338180 12.519255 4.809558 32 H 2.093536 2.144024 6.855703 10.843425 1.077154 33 H 3.225135 2.145373 6.092408 12.481172 3.138843 34 H 3.450930 5.364176 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317970 8.950335 3.339809 7.701483 8.554819 37 H 7.529130 9.441256 4.069138 5.620881 8.761778 38 H 8.758714 10.837811 5.823075 3.479428 9.931160 39 H 7.113784 9.371643 4.865503 3.484928 8.241141 40 H 5.540775 7.723215 2.495555 5.635666 6.799102 41 H 3.976286 4.878665 4.934906 10.782836 4.541106 42 H 6.520391 5.769587 8.253938 14.945237 6.396461 43 H 6.091412 5.237915 7.413481 14.645939 6.122050 44 H 3.279005 3.905812 3.767052 10.645550 4.105402 45 H 2.599795 4.192899 2.687519 8.939250 3.800784 46 H 5.620792 7.057152 2.928844 9.535615 6.701922 47 H 6.657603 7.844540 3.443109 10.479360 7.722726 48 H 5.898798 6.796931 4.135814 11.232182 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059640 4.642828 4.775278 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328798 19 C 10.728982 8.843293 8.894507 8.885684 9.193781 20 C 7.539327 5.241583 5.256565 4.914256 5.440705 21 C 8.503625 6.289259 6.503713 6.129128 6.732221 22 C 9.460520 7.365749 7.566235 7.320386 7.834973 23 C 9.560179 7.552851 7.595949 7.511334 7.870767 24 C 8.714034 6.707583 6.562468 6.562979 6.804673 25 C 7.670167 5.508668 5.308907 5.204922 5.503912 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929062 5.585211 5.825827 4.937391 5.690507 37 H 8.659615 6.449477 6.798051 6.300347 7.019204 38 H 10.274783 8.229367 8.528030 8.252157 8.814282 39 H 9.033093 7.165559 6.900362 7.033040 7.137534 40 H 7.147273 5.020228 4.586408 4.572748 4.724592 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051039 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043094 8.465495 7.693704 10.053672 7.990196 33 H 5.483050 7.204117 7.028731 11.452361 8.019249 34 H 2.498466 4.243901 3.233193 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055451 4.635703 2.665087 3.396883 39 H 6.158813 5.871968 4.619208 2.667281 3.396724 40 H 3.755351 4.025091 2.674280 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568336 9.808872 44 H 3.049302 4.665492 4.602090 9.545808 5.747068 45 H 2.623374 3.921551 3.446824 7.860624 4.308936 46 H 2.745622 4.789290 4.146994 8.477261 5.020544 47 H 2.700051 4.528899 4.396531 9.376488 5.559691 48 H 3.427317 5.715037 5.377688 10.154607 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055100 9.015264 7.911960 6.700152 27 C 8.711422 9.628440 9.393110 8.173881 7.079435 28 C 10.088304 11.010352 10.757911 9.520391 8.445692 29 C 10.817763 11.836890 11.713371 10.535971 9.383827 30 C 10.270432 11.383243 11.420368 10.341297 9.107798 31 C 8.912956 10.044799 10.136568 9.106823 7.846105 32 H 8.879341 9.442947 9.191018 8.330402 7.694256 33 H 8.970000 10.022678 10.224534 9.403412 8.276884 34 H 5.160751 6.037928 5.861529 4.729838 3.552041 35 H 6.797326 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101422 8.733039 7.457222 6.460440 42 H 11.892842 12.903432 12.754390 11.557534 10.424633 43 H 10.976484 12.139625 12.262292 11.233655 9.970248 44 H 6.692581 7.867232 8.214278 7.467602 6.220814 45 H 5.283435 6.336367 6.570605 5.817232 4.652503 46 H 6.374904 7.348615 7.216856 6.058123 4.837746 47 H 6.758736 7.900337 8.039852 7.068848 5.767809 48 H 7.786845 8.873843 8.856176 7.736186 6.466004 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329213 33 H 3.348083 4.237515 4.660455 4.382063 3.515019 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235671 8.262805 9.533171 9.935401 9.105494 37 H 8.309233 9.146109 10.504758 11.118324 10.448024 38 H 10.029817 10.650173 12.032749 12.826662 12.324543 39 H 8.139314 8.219529 9.518572 10.628889 10.573990 40 H 5.883805 6.142761 7.490286 8.483720 8.304184 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310293 8.046211 5.279227 5.197182 37 H 9.072875 9.301222 9.026174 5.700339 6.817862 38 H 10.971873 10.242509 10.818340 7.063401 8.931860 39 H 9.411358 8.364144 9.786853 4.994557 8.045867 40 H 7.099404 7.196698 7.761602 2.741956 5.591223 41 H 3.357700 5.078574 4.931270 3.150424 4.414838 42 H 3.376614 7.024975 5.155094 6.903201 5.941829 43 H 2.128704 7.013678 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365633 2.576280 3.053653 47 H 4.501211 8.585661 6.689819 3.866924 2.513065 48 H 3.200020 7.616003 5.753000 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693493 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756025 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843077 10.147181 7.398560 5.472343 42 H 10.990460 12.196738 13.897875 11.612035 9.505206 43 H 9.597246 11.068628 13.046749 11.520531 9.212926 44 H 5.528249 6.684874 8.665983 8.017203 5.814949 45 H 4.821005 5.454507 7.177334 6.353694 4.313687 46 H 5.806218 6.818424 8.372638 6.278742 3.955095 47 H 5.431127 6.955500 8.830809 7.476266 5.102199 48 H 6.719075 8.079679 9.865094 7.988522 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648969 4.321501 47 H 4.729872 6.819838 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245811942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847541187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001145 -0.000000207 2 9 0.000001229 0.000001528 0.000000528 3 9 0.000000533 0.000000457 0.000000257 4 8 -0.000000039 -0.000000138 -0.000000026 5 7 0.000001258 -0.000000269 0.000000737 6 7 0.000001161 -0.000000900 0.000000695 7 7 0.000002141 -0.000000560 0.000001198 8 7 -0.000000546 0.000000134 -0.000000420 9 7 -0.000002365 -0.000003047 -0.000001007 10 6 0.000001640 -0.000001012 0.000000954 11 6 0.000001859 -0.000000006 0.000000967 12 6 0.000000830 0.000000194 0.000000417 13 6 0.000000311 0.000000406 0.000000150 14 6 -0.000000050 0.000000985 -0.000000110 15 6 -0.000000584 0.000001207 -0.000000412 16 6 -0.000000337 0.000000722 -0.000000241 17 6 -0.000000720 0.000000534 -0.000000386 18 6 -0.000000839 -0.000000010 -0.000000386 19 6 -0.000001949 -0.000002637 -0.000000770 20 6 -0.000001098 -0.000000685 -0.000000492 21 6 -0.000001217 -0.000000891 -0.000000515 22 6 -0.000001567 -0.000001479 -0.000000672 23 6 -0.000001759 -0.000001911 -0.000000758 24 6 -0.000001622 -0.000001716 -0.000000765 25 6 -0.000001306 -0.000001097 -0.000000658 26 6 0.000000619 0.000000713 0.000000282 27 6 0.000000467 0.000000438 0.000000183 28 6 0.000000717 0.000000726 0.000000297 29 6 0.000001139 0.000001265 0.000000502 30 6 0.000001320 0.000001540 0.000000551 31 6 0.000001028 0.000001288 0.000000442 32 1 0.000001713 -0.000001586 0.000001070 33 1 0.000001987 0.000000508 0.000001023 34 1 -0.000000289 -0.000000288 -0.000000118 35 1 0.000000258 0.000001427 0.000000008 36 1 -0.000000723 0.000000536 -0.000000457 37 1 -0.000001011 -0.000000584 -0.000000500 38 1 -0.000001580 -0.000001675 -0.000000685 39 1 -0.000001801 -0.000002042 -0.000000800 40 1 -0.000001262 -0.000000925 -0.000000615 41 1 0.000000120 0.000000016 0.000000065 42 1 0.000001335 0.000001466 0.000000587 43 1 0.000001652 0.000001959 0.000000710 44 1 0.000001052 0.000000634 0.000000510 45 1 0.000000599 -0.000000132 0.000000345 46 1 -0.000000865 0.000000750 -0.000000535 47 1 -0.000000844 0.000001583 -0.000000598 48 1 -0.000000396 0.000001429 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003047 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000018 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= 4.55D-12 DEPred=-4.37D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00182 0.00254 0.00352 0.00684 Eigenvalues --- 0.00857 0.01136 0.01369 0.01696 0.01751 Eigenvalues --- 0.01837 0.01875 0.01952 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02244 0.02256 0.02267 0.02281 0.02288 Eigenvalues --- 0.02302 0.02317 0.02317 0.02334 0.02428 Eigenvalues --- 0.02512 0.02614 0.02762 0.03755 0.04616 Eigenvalues --- 0.04887 0.05009 0.05364 0.05485 0.05591 Eigenvalues --- 0.05703 0.05988 0.06478 0.06748 0.07231 Eigenvalues --- 0.07648 0.08181 0.08315 0.09545 0.12786 Eigenvalues --- 0.14994 0.15591 0.15844 0.15922 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16029 0.16098 0.16212 0.16828 0.17236 Eigenvalues --- 0.19106 0.19532 0.20901 0.22047 0.22296 Eigenvalues --- 0.22826 0.23007 0.23105 0.23802 0.24274 Eigenvalues --- 0.24417 0.24623 0.24908 0.25006 0.25008 Eigenvalues --- 0.25652 0.25748 0.25956 0.26273 0.27938 Eigenvalues --- 0.29628 0.29801 0.30620 0.31207 0.32194 Eigenvalues --- 0.33614 0.34627 0.34735 0.34993 0.35044 Eigenvalues --- 0.35128 0.35187 0.35426 0.35853 0.35952 Eigenvalues --- 0.35992 0.36016 0.36027 0.36046 0.36201 Eigenvalues --- 0.36495 0.36507 0.36586 0.37193 0.38493 Eigenvalues --- 0.39227 0.40804 0.41819 0.42642 0.42926 Eigenvalues --- 0.43550 0.44297 0.46135 0.46490 0.47160 Eigenvalues --- 0.47279 0.47627 0.48051 0.48230 0.48361 Eigenvalues --- 0.48846 0.50163 0.51215 0.52332 0.52842 Eigenvalues --- 0.53208 0.53703 0.54958 0.56243 0.61290 Eigenvalues --- 0.64403 0.69386 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.65676746D-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= 1.60529592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 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1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.163853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900801 8.090843 6.694012 2 9 0 -1.723570 11.016849 3.033703 3 9 0 2.311082 9.211220 -0.086310 4 8 0 1.182467 8.320951 4.470131 5 7 0 1.081535 11.278822 4.989412 6 7 0 2.355156 11.067799 5.378246 7 7 0 2.183462 13.004702 4.225257 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564425 4.011022 12.041781 10 6 0 2.971850 12.129520 4.897514 11 6 0 1.001230 12.430686 4.301013 12 6 0 0.044779 10.309820 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252294 8.309447 4.388236 15 6 0 -1.246136 7.079333 3.480131 16 6 0 -1.420545 7.885674 5.816486 17 6 0 -2.169510 7.369003 8.064575 18 6 0 -0.874059 7.026976 7.792591 19 6 0 2.813722 4.524073 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191068 6.311953 10.084732 22 6 0 0.701818 5.700180 10.942719 23 6 0 1.886971 5.155127 10.439304 24 6 0 2.162993 5.231904 9.071956 25 6 0 1.260681 5.843346 8.221578 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216691 9.193191 1.985001 28 6 0 1.305863 9.653684 0.684412 29 6 0 0.399078 10.549144 0.148834 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539121 2.255742 32 1 0 4.028208 12.281043 5.043835 33 1 0 0.073645 12.798906 3.895185 34 1 0 1.028591 7.882518 5.322466 35 1 0 -2.084133 8.959727 4.117381 36 1 0 -2.727620 7.220860 8.972581 37 1 0 -1.093668 6.747425 10.489822 38 1 0 0.493883 5.647045 12.001424 39 1 0 3.079485 4.810982 8.684755 40 1 0 1.467164 5.898143 7.163154 41 1 0 1.944555 8.498200 2.371684 42 1 0 0.505969 10.884639 -0.871750 43 1 0 -1.366772 11.708200 0.598870 44 1 0 -0.910049 10.827571 5.197704 45 1 0 0.190136 9.913121 6.237514 46 1 0 -0.388022 6.452611 3.714423 47 1 0 -2.155315 6.497326 3.620382 48 1 0 -1.183267 7.378032 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831692 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378463 3.429583 5.616913 3.004802 0.000000 6 N 6.182119 4.704836 5.771499 3.121706 1.348271 7 N 7.489358 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223432 7.404594 2.810609 4.514172 9 N 9.329669 12.577359 13.255321 9.032114 10.426963 10 C 7.350261 5.172890 5.813054 4.229627 2.074951 11 C 6.307656 3.321075 5.597256 4.117204 1.344296 12 C 3.965848 2.911060 5.887554 2.415682 1.440250 13 C 3.993447 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753679 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108102 2.962737 4.296267 17 C 1.712975 6.230194 9.481898 5.006194 5.942441 18 C 2.538971 6.267996 8.774573 4.116116 5.455305 19 C 8.173561 11.465560 12.345005 8.002622 9.420408 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614036 10.868146 6.119347 7.228526 22 C 6.061819 9.833718 11.685745 6.999561 8.167453 23 C 6.750438 10.111317 11.288061 6.793364 8.237093 24 C 6.282528 9.221250 9.986528 5.628538 7.375767 25 C 4.970174 7.911064 9.025903 4.496443 6.326404 26 C 5.198972 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731222 3.612043 2.345440 4.924647 4.942608 30 C 6.820062 2.344409 3.600930 4.776706 4.389520 31 C 5.518322 1.357313 4.053500 3.666056 3.355978 32 H 8.263899 6.222681 6.220187 4.910164 3.112923 33 H 6.232705 2.673548 5.807746 4.648885 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119545 10.555263 6.063913 6.844148 37 H 4.413465 8.615014 11.380561 6.625213 7.451145 38 H 6.757563 10.685126 12.732591 8.021489 9.012799 39 H 7.105235 9.670393 9.842973 5.803586 7.712348 40 H 4.909903 7.309876 8.015198 3.633651 5.815975 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902532 43 H 7.251846 2.556107 4.497887 5.740971 5.045338 44 H 3.700231 2.319600 6.396021 3.345315 2.052662 45 H 3.617040 3.891644 6.706849 2.577473 2.053653 46 H 4.227979 4.804096 5.416703 2.555040 5.203605 47 H 3.541504 4.577847 6.407300 3.897240 5.934151 48 H 4.647015 3.727066 4.682896 3.259813 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675350 0.000000 9 N 9.780753 11.995473 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830591 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435731 3.585620 3.288211 9.919175 3.463119 13 C 3.210724 4.413598 2.959806 9.975284 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699124 6.886752 3.135667 10.288726 6.730882 16 C 4.957207 6.459515 1.300712 8.866631 6.176397 17 C 6.431956 8.090107 2.300827 7.744172 7.689368 18 C 5.708340 7.603126 1.376160 6.844832 7.014873 19 C 8.852865 11.076968 6.466732 1.158931 9.957780 20 C 6.183376 8.269086 2.455417 5.378752 7.478785 21 C 7.159074 9.206776 3.726277 4.819549 8.411620 22 C 7.906214 10.033724 4.865292 3.500815 9.112297 23 C 7.797000 10.015894 5.071485 2.586650 8.973882 24 C 6.909276 9.160093 4.230314 3.503487 8.102920 25 C 6.047919 8.252704 2.851616 4.822717 7.313923 26 C 3.660009 4.168027 4.416993 11.331580 4.287132 27 C 4.040343 4.525595 5.179527 11.554460 4.492810 28 C 5.013264 4.953492 6.521647 12.881404 5.162897 29 C 5.607316 5.082422 7.185223 13.935876 5.627318 30 C 5.335910 4.756029 6.661274 13.759924 5.457774 31 C 4.413720 4.287571 5.338180 12.519252 4.809558 32 H 2.093536 2.144024 6.855700 10.843412 1.077154 33 H 3.225135 2.145373 6.092407 12.481164 3.138843 34 H 3.450928 5.364175 1.995168 8.158929 4.689762 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317978 8.950344 3.339809 7.701485 8.554828 37 H 7.529158 9.441285 4.069141 5.620881 8.761808 38 H 8.758733 10.837830 5.823076 3.479429 9.931180 39 H 7.113748 9.371607 4.865501 3.484929 8.241102 40 H 5.540737 7.723179 2.495552 5.635666 6.799063 41 H 3.976286 4.878665 4.934905 10.782835 4.541105 42 H 6.520391 5.769587 8.253938 14.945235 6.396461 43 H 6.091412 5.237916 7.413480 14.645937 6.122050 44 H 3.279005 3.905812 3.767050 10.645545 4.105402 45 H 2.599796 4.192899 2.687516 8.939245 3.800784 46 H 5.620792 7.057151 2.928848 9.535622 6.701921 47 H 6.657602 7.844540 3.443111 10.479365 7.722726 48 H 5.898798 6.796931 4.135816 11.232187 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059648 4.642834 4.775281 3.903996 4.685473 18 C 6.701336 4.261541 4.243360 3.657516 4.328799 19 C 10.728975 8.843288 8.894506 8.885685 9.193786 20 C 7.539326 5.241582 5.256565 4.914257 5.440707 21 C 8.503638 6.289269 6.503719 6.129131 6.732221 22 C 9.460529 7.365756 7.566239 7.320388 7.834974 23 C 9.560174 7.552847 7.595948 7.511334 7.870770 24 C 8.714015 6.707569 6.562461 6.562978 6.804680 25 C 7.670149 5.508654 5.308898 5.204921 5.503919 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986441 3.631132 2.524537 3.557026 3.573419 28 C 4.569939 4.767813 3.792909 4.697814 4.577775 29 C 4.598193 5.104471 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681034 4.707064 5.884522 34 H 4.661539 2.620548 1.920116 2.501497 3.035406 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929071 5.585217 5.825830 4.937391 5.690504 37 H 8.659642 6.449497 6.798063 6.300351 7.019201 38 H 10.274800 8.229380 8.528037 8.252160 8.814281 39 H 9.033062 7.165538 6.900349 7.033038 7.137543 40 H 7.147241 5.020203 4.586392 4.572745 4.724602 41 H 4.480694 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040620 43 H 4.453682 5.044309 4.676126 5.091555 5.453680 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727869 10.277347 6.743691 27 C 4.831656 7.194112 6.541546 10.561880 7.379019 28 C 6.074319 8.471410 7.885294 11.906745 8.755038 29 C 6.521302 8.908978 8.511966 12.922796 9.527378 30 C 5.825090 8.127484 7.909772 12.699382 9.051040 31 C 4.495735 6.774638 6.558647 11.440323 7.717162 32 H 7.043094 8.465502 7.693706 10.053661 7.990194 33 H 5.483051 7.204124 7.028733 11.452355 8.019249 34 H 2.498466 4.243902 3.233194 7.104559 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821050 2.724999 2.720557 4.572256 2.154460 38 H 6.850544 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755350 4.025094 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832546 6.940995 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468240 8.672357 8.596875 13.568334 9.808873 44 H 3.049304 4.665499 4.602093 9.545804 5.747068 45 H 2.623376 3.921558 3.446826 7.860619 4.308936 46 H 2.745622 4.789289 4.146996 8.477267 5.020547 47 H 2.700051 4.528893 4.396530 9.376493 5.559692 48 H 3.427317 5.715034 5.377689 10.154612 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012207 9.055104 9.015263 7.911952 6.700145 27 C 8.711427 9.628444 9.393109 8.173874 7.079428 28 C 10.088309 11.010356 10.757910 9.520384 8.445685 29 C 10.817769 11.836894 11.713370 10.535964 9.383821 30 C 10.270438 11.383247 11.420367 10.341290 9.107791 31 C 8.912963 10.044804 10.136566 9.106816 7.846098 32 H 8.879356 9.442958 9.191010 8.330375 7.694231 33 H 8.970012 10.022687 10.224530 9.403396 8.276868 34 H 5.160757 6.037932 5.861528 4.729830 3.552032 35 H 6.797328 8.060484 8.379222 7.515488 6.143618 36 H 2.914976 4.237329 5.264312 5.280522 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296485 9.101426 8.733038 7.457215 6.460433 42 H 11.892847 12.903436 12.754389 11.557527 10.424627 43 H 10.976490 12.139629 12.262291 11.233648 9.970241 44 H 6.692591 7.867239 8.214275 7.467590 6.220802 45 H 5.283447 6.336375 6.570601 5.817217 4.652487 46 H 6.374904 7.348617 7.216861 6.058132 4.837755 47 H 6.758732 7.900334 8.039856 7.068857 5.767819 48 H 7.786846 8.873844 8.856181 7.736192 6.466010 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772240 6.334911 6.329212 33 H 3.348084 4.237515 4.660455 4.382064 3.515019 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235673 8.262806 9.533172 9.935403 9.105496 37 H 8.309245 9.146120 10.504768 11.118335 10.448036 38 H 10.029824 10.650180 12.032756 12.826669 12.324551 39 H 8.139302 8.219517 9.518560 10.628877 10.573978 40 H 5.883790 6.142747 7.490274 8.483708 8.304171 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721979 5.487671 5.324553 47 H 3.997924 4.616556 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331263 5.207680 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756334 9.310302 8.046219 5.279228 5.197182 37 H 9.072887 9.301253 9.026199 5.700349 6.817866 38 H 10.971881 10.242530 10.818356 7.063407 8.931862 39 H 9.411346 8.364101 9.786826 4.994545 8.045864 40 H 7.099391 7.196657 7.761574 2.741937 5.591219 41 H 3.357700 5.078574 4.931271 3.150424 4.414838 42 H 3.376614 7.024975 5.155094 6.903201 5.941830 43 H 2.128704 7.013678 3.759007 6.533451 4.522017 44 H 2.962227 5.150014 2.559370 3.528063 2.456504 45 H 4.131972 4.665053 3.718579 2.379846 3.252110 46 H 4.351662 7.432432 6.365632 2.576282 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513065 48 H 3.200019 7.616004 5.752999 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279465 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293871 4.941991 4.287730 0.000000 40 H 4.756030 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843086 10.147188 7.398548 5.472329 42 H 10.990461 12.196749 13.897883 11.612023 9.505194 43 H 9.597249 11.068641 13.046757 11.520519 9.212914 44 H 5.528257 6.684894 8.665995 8.017184 5.814928 45 H 4.821013 5.454530 7.177348 6.353671 4.313659 46 H 5.806216 6.818422 8.372638 6.278753 3.955110 47 H 5.431121 6.955491 8.830804 7.476280 5.102216 48 H 6.719072 8.079678 9.865095 7.988531 5.618502 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440115 6.187556 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900834 48 H 3.322965 5.107477 4.707066 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245434159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847163413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000007 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3094 1579. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3094 1579. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 0.000001169 -0.000000258 2 9 0.000001261 0.000001516 0.000000501 3 9 0.000000568 0.000000446 0.000000227 4 8 -0.000000054 -0.000000145 -0.000000023 5 7 0.000001191 -0.000000124 0.000000644 6 7 0.000001229 -0.000000965 0.000000757 7 7 0.000001993 -0.000000602 0.000001168 8 7 -0.000000536 0.000000069 -0.000000293 9 7 -0.000002306 -0.000003095 -0.000000950 10 6 0.000001689 -0.000001004 0.000000975 11 6 0.000001856 0.000000012 0.000000974 12 6 0.000000805 0.000000157 0.000000415 13 6 0.000000335 0.000000453 0.000000110 14 6 -0.000000052 0.000000980 -0.000000107 15 6 -0.000000584 0.000001203 -0.000000421 16 6 -0.000000440 0.000000779 -0.000000292 17 6 -0.000000575 0.000000513 -0.000000432 18 6 -0.000000800 -0.000000063 -0.000000274 19 6 -0.000002027 -0.000002581 -0.000000841 20 6 -0.000001106 -0.000000658 -0.000000560 21 6 -0.000001198 -0.000000864 -0.000000630 22 6 -0.000001540 -0.000001476 -0.000000650 23 6 -0.000001768 -0.000001904 -0.000000792 24 6 -0.000001659 -0.000001715 -0.000000798 25 6 -0.000001368 -0.000001098 -0.000000583 26 6 0.000000601 0.000000744 0.000000219 27 6 0.000000407 0.000000463 0.000000245 28 6 0.000000709 0.000000719 0.000000338 29 6 0.000001125 0.000001283 0.000000488 30 6 0.000001291 0.000001533 0.000000617 31 6 0.000001077 0.000001226 0.000000463 32 1 0.000001735 -0.000001587 0.000001077 33 1 0.000002058 0.000000478 0.000001060 34 1 -0.000000284 -0.000000285 -0.000000121 35 1 0.000000266 0.000001412 0.000000016 36 1 -0.000000725 0.000000532 -0.000000443 37 1 -0.000001006 -0.000000559 -0.000000486 38 1 -0.000001566 -0.000001660 -0.000000675 39 1 -0.000001821 -0.000002060 -0.000000789 40 1 -0.000001269 -0.000000950 -0.000000596 41 1 0.000000120 0.000000023 0.000000058 42 1 0.000001340 0.000001470 0.000000571 43 1 0.000001651 0.000001960 0.000000701 44 1 0.000001079 0.000000623 0.000000515 45 1 0.000000605 -0.000000121 0.000000346 46 1 -0.000000870 0.000000750 -0.000000537 47 1 -0.000000843 0.000001584 -0.000000600 48 1 -0.000000393 0.000001424 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000031 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= -1.32D-11 DEPred=-1.16D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00236 0.00250 0.00352 0.00680 Eigenvalues --- 0.00853 0.01135 0.01370 0.01697 0.01744 Eigenvalues --- 0.01836 0.01874 0.01952 0.02112 0.02125 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02243 0.02256 0.02267 0.02281 0.02289 Eigenvalues --- 0.02303 0.02316 0.02317 0.02334 0.02428 Eigenvalues --- 0.02513 0.02614 0.02761 0.03752 0.04619 Eigenvalues --- 0.04839 0.05012 0.05361 0.05476 0.05590 Eigenvalues --- 0.05703 0.05990 0.06469 0.06745 0.07207 Eigenvalues --- 0.07651 0.08182 0.08316 0.09543 0.12782 Eigenvalues --- 0.14911 0.15587 0.15841 0.15918 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16029 0.16100 0.16207 0.16799 0.17243 Eigenvalues --- 0.19097 0.19542 0.20864 0.22047 0.22292 Eigenvalues --- 0.22844 0.22980 0.23116 0.23784 0.24286 Eigenvalues --- 0.24414 0.24627 0.24903 0.25005 0.25008 Eigenvalues --- 0.25654 0.25715 0.25952 0.26289 0.27898 Eigenvalues --- 0.29625 0.29787 0.30612 0.31222 0.32192 Eigenvalues --- 0.33615 0.34635 0.34732 0.34993 0.35043 Eigenvalues --- 0.35127 0.35191 0.35426 0.35852 0.35952 Eigenvalues --- 0.35992 0.36016 0.36028 0.36043 0.36200 Eigenvalues --- 0.36495 0.36507 0.36594 0.37194 0.38496 Eigenvalues --- 0.39224 0.40791 0.41808 0.42660 0.42925 Eigenvalues --- 0.43546 0.44272 0.46136 0.46487 0.47130 Eigenvalues --- 0.47273 0.47627 0.48060 0.48217 0.48369 Eigenvalues --- 0.48850 0.50146 0.51211 0.52294 0.52847 Eigenvalues --- 0.53211 0.53703 0.54952 0.56247 0.61304 Eigenvalues --- 0.64327 0.69355 1.29165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.18521872D-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= 1.48776421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20135 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89672 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00000 0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 -0.00000 -0.00000 0.07971 D14 -1.37886 -0.00000 0.00000 0.00000 0.00000 -1.37886 D15 2.76644 -0.00000 0.00000 0.00000 0.00000 2.76644 D16 0.71756 0.00000 0.00000 0.00000 0.00000 0.71756 D17 1.67709 -0.00000 0.00000 0.00000 0.00000 1.67709 D18 -0.46080 -0.00000 0.00000 0.00000 0.00000 -0.46080 D19 -2.50968 0.00000 0.00000 0.00000 0.00000 -2.50968 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D25 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 -0.00000 0.00000 0.00000 0.00000 0.01032 D29 -3.14092 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0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.548153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900789 8.090856 6.694012 2 9 0 -1.723579 11.016834 3.033697 3 9 0 2.311101 9.211244 -0.086302 4 8 0 1.182474 8.320959 4.470134 5 7 0 1.081517 11.278830 4.989416 6 7 0 2.355139 11.067818 5.378253 7 7 0 2.183432 13.004720 4.225265 8 7 0 -0.474352 7.323283 6.509522 9 7 0 3.564409 4.010992 12.041778 10 6 0 2.971825 12.129544 4.897525 11 6 0 1.001204 12.430694 4.301018 12 6 0 0.044769 10.309820 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252286 8.309437 4.388231 15 6 0 -1.246115 7.079321 3.480128 16 6 0 -1.420540 7.885667 5.816481 17 6 0 -2.169498 7.369019 8.064577 18 6 0 -0.874052 7.026978 7.792589 19 6 0 2.813711 4.524050 11.323207 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191032 6.312017 10.084739 22 6 0 0.701850 5.700237 10.942727 23 6 0 1.886965 5.155111 10.439302 24 6 0 2.162955 5.231824 9.071943 25 6 0 1.260648 5.843275 8.221566 26 6 0 0.183188 9.635531 2.803987 27 6 0 1.216702 9.193203 1.985005 28 6 0 1.305876 9.653698 0.684417 29 6 0 0.399084 10.549150 0.148836 30 6 0 -0.633365 11.001696 0.958255 31 6 0 -0.719157 10.539115 2.255739 32 1 0 4.028181 12.281077 5.043849 33 1 0 0.073618 12.798906 3.895187 34 1 0 1.028598 7.882522 5.322468 35 1 0 -2.084129 8.959711 4.117371 36 1 0 -2.727605 7.220882 8.972587 37 1 0 -1.093600 6.747549 10.489835 38 1 0 0.493941 5.647152 12.001439 39 1 0 3.079418 4.810847 8.684735 40 1 0 1.467105 5.898023 7.163133 41 1 0 1.944571 8.498218 2.371690 42 1 0 0.505976 10.884647 -0.871748 43 1 0 -1.366778 11.708190 0.598865 44 1 0 -0.910064 10.827562 5.197702 45 1 0 0.190126 9.913121 6.237514 46 1 0 -0.388000 6.452604 3.714428 47 1 0 -2.155292 6.497310 3.620373 48 1 0 -1.183240 7.378019 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378438 3.429584 5.616911 3.004804 0.000000 6 N 6.182096 4.704837 5.771496 3.121707 1.348271 7 N 7.489331 4.542715 5.744247 4.795779 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514178 9 N 9.329666 12.577367 13.255328 9.032121 10.426985 10 C 7.350236 5.172891 5.813051 4.229629 2.074951 11 C 6.307628 3.321076 5.597254 4.117205 1.344296 12 C 3.965824 2.911061 5.887553 2.415682 1.440250 13 C 3.993437 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753692 3.991401 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296263 17 C 1.712975 6.230181 9.481898 5.006189 5.942419 18 C 2.538971 6.267990 8.774574 4.116114 5.455298 19 C 8.173559 11.465567 12.345011 8.002628 9.420428 20 C 3.976234 7.543410 9.508923 4.793167 6.229242 21 C 4.690851 8.614012 10.868131 6.119327 7.228481 22 C 6.061819 9.833701 11.685732 6.999546 8.167421 23 C 6.750436 10.111321 11.288066 6.793369 8.237107 24 C 6.282526 9.221275 9.986550 5.628565 7.375826 25 C 4.970171 7.911088 9.025926 4.496473 6.326463 26 C 5.198964 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659863 28 C 7.500250 4.068766 1.341734 4.015355 4.606995 29 C 7.731217 3.612042 2.345440 4.924648 4.942607 30 C 6.820053 2.344409 3.600930 4.776706 4.389520 31 C 5.518311 1.357313 4.053500 3.666055 3.355979 32 H 8.263874 6.222682 6.220184 4.910166 3.112923 33 H 6.232676 2.673548 5.807745 4.648885 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119532 10.555263 6.063907 6.844122 37 H 4.413466 8.614968 11.380530 6.625175 7.451058 38 H 6.757563 10.685096 12.732569 8.021464 9.012742 39 H 7.105232 9.670434 9.843012 5.803631 7.712444 40 H 4.909898 7.309921 8.015240 3.633714 5.816082 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755115 4.498987 2.583733 5.963711 5.902530 43 H 7.251835 2.556107 4.497887 5.740971 5.045337 44 H 3.700202 2.319601 6.396021 3.345315 2.052662 45 H 3.617014 3.891644 6.706848 2.577473 2.053653 46 H 4.227991 4.804099 5.416714 2.555040 5.203607 47 H 3.541528 4.577845 6.407304 3.897240 5.934151 48 H 4.647028 3.727069 4.682899 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675356 0.000000 9 N 9.780781 11.995504 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830623 0.000000 11 C 2.202501 1.316399 5.756771 11.720954 2.080831 12 C 2.435731 3.585620 3.288216 9.919190 3.463119 13 C 3.210724 4.413599 2.959808 9.975292 4.228167 14 C 4.647830 5.820344 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135660 10.288714 6.730883 16 C 4.957205 6.459511 1.300712 8.866630 6.176394 17 C 6.431935 8.090083 2.300827 7.744169 7.689345 18 C 5.708334 7.603118 1.376160 6.844831 7.014866 19 C 8.852890 11.076994 6.466732 1.158931 9.957808 20 C 6.183378 8.269088 2.455417 5.378751 7.478787 21 C 7.159025 9.206725 3.726273 4.819549 8.411569 22 C 7.906179 10.033686 4.865289 3.500815 9.112259 23 C 7.797018 10.015912 5.071484 2.586650 8.973903 24 C 6.909348 9.160165 4.230318 3.503487 8.102998 25 C 6.047990 8.252772 2.851621 4.822716 7.313997 26 C 3.660009 4.168027 4.416994 11.331587 4.287132 27 C 4.040341 4.525594 5.179530 11.554468 4.492809 28 C 5.013262 4.953490 6.521649 12.881411 5.162895 29 C 5.607315 5.082421 7.185224 13.935884 5.627316 30 C 5.335909 4.756029 6.661275 13.759932 5.457773 31 C 4.413719 4.287571 5.338181 12.519260 4.809557 32 H 2.093536 2.144024 6.855708 10.843449 1.077154 33 H 3.225135 2.145373 6.092411 12.481185 3.138843 34 H 3.450932 5.364178 1.995171 8.158934 4.689766 35 H 5.073563 5.880971 3.315368 10.917510 6.018235 36 H 7.317953 8.950314 3.339809 7.701479 8.554800 37 H 7.529064 9.441185 4.069131 5.620882 8.761706 38 H 8.758668 10.837761 5.823071 3.479429 9.931109 39 H 7.113865 9.371724 4.865508 3.484928 8.241229 40 H 5.540864 7.723298 2.495562 5.635667 6.799192 41 H 3.976284 4.878664 4.934908 10.782841 4.541104 42 H 6.520389 5.769585 8.253939 14.945243 6.396459 43 H 6.091411 5.237915 7.413481 14.645945 6.122049 44 H 3.279005 3.905812 3.767054 10.645558 4.105402 45 H 2.599796 4.192899 2.687523 8.939261 3.800784 46 H 5.620794 7.057155 2.928838 9.535605 6.701924 47 H 6.657603 7.844540 3.443106 10.479352 7.722727 48 H 5.898797 6.796931 4.135810 11.232174 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059624 4.642814 4.775273 3.903996 4.685482 18 C 6.701328 4.261534 4.243357 3.657515 4.328798 19 C 10.728996 8.843301 8.894512 8.885684 9.193775 20 C 7.539327 5.241582 5.256564 4.914256 5.440702 21 C 8.503592 6.289233 6.503698 6.129124 6.732225 22 C 9.460495 7.365730 7.566223 7.320382 7.834975 23 C 9.560189 7.552857 7.595952 7.511333 7.870761 24 C 8.714076 6.707613 6.562486 6.562982 6.804660 25 C 7.670209 5.508699 5.308926 5.204926 5.503899 26 C 3.274628 2.526941 1.516902 2.515738 3.005707 27 C 3.986440 3.631131 2.524537 3.557027 3.573423 28 C 4.569938 4.767812 3.792909 4.697815 4.577780 29 C 4.598192 5.104470 4.333103 5.071076 5.083689 30 C 3.985965 4.385459 3.832047 4.404096 4.703225 31 C 3.274275 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827094 3.681034 4.707063 5.884523 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929043 5.585196 5.825822 4.937392 5.690515 37 H 8.659550 6.449426 6.798022 6.300338 7.019212 38 H 10.274738 8.229335 8.528011 8.252152 8.814287 39 H 9.033162 7.165608 6.900391 7.033046 7.137517 40 H 7.147346 5.020286 4.586446 4.572756 4.724570 41 H 4.480693 3.884815 2.719075 3.784438 3.663656 42 H 5.421532 6.151421 5.412401 6.114783 6.040625 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667079 4.136702 45 H 3.278116 1.087565 2.157062 2.841162 4.206707 46 H 6.165349 4.168772 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258191 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831657 7.194109 6.541546 10.561887 7.379019 28 C 6.074320 8.471408 7.885294 11.906751 8.755039 29 C 6.521302 8.908974 8.511964 12.922803 9.527378 30 C 5.825088 8.127476 7.909769 12.699389 9.051039 31 C 4.495732 6.774629 6.558643 11.440329 7.717162 32 H 7.043092 8.465479 7.693700 10.053693 7.990198 33 H 5.483046 7.204100 7.028725 11.452372 8.019248 34 H 2.498467 4.243898 3.233192 7.104564 3.827134 35 H 2.116813 4.256528 4.325155 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821041 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665088 3.396883 39 H 6.158816 5.871964 4.619208 2.667281 3.396724 40 H 3.755355 4.025086 2.674280 4.583379 2.142896 41 H 4.854459 7.114044 6.284531 9.832552 6.940996 42 H 7.578770 9.968737 9.584196 13.946317 10.596233 43 H 6.468237 8.672348 8.596871 13.568340 9.808872 44 H 3.049298 4.665477 4.602084 9.545815 5.747066 45 H 2.623372 3.921535 3.446818 7.860633 4.308936 46 H 2.745621 4.789295 4.146993 8.477251 5.020539 47 H 2.700054 4.528911 4.396534 9.376481 5.559691 48 H 3.427317 5.715042 5.377688 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015267 7.911977 6.700170 27 C 8.711409 9.628431 9.393113 8.173898 7.079452 28 C 10.088292 11.010342 10.757915 9.520407 8.445708 29 C 10.817750 11.836880 11.713374 10.535988 9.383844 30 C 10.270417 11.383232 11.420371 10.341314 9.107815 31 C 8.912941 10.044788 10.136570 9.106840 7.846122 32 H 8.879302 9.442918 9.191034 8.330460 7.694311 33 H 8.969968 10.022654 10.224542 9.403449 8.276919 34 H 5.160738 6.037918 5.861532 4.729855 3.552062 35 H 6.797322 8.060480 8.379223 7.515494 6.143624 36 H 2.914983 4.237332 5.264306 5.280512 4.285791 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101414 8.733043 7.457239 6.460458 42 H 11.892829 12.903422 12.754393 11.557550 10.424649 43 H 10.976469 12.139613 12.262295 11.233672 9.970264 44 H 6.692555 7.867214 8.214283 7.467628 6.220841 45 H 5.283405 6.336346 6.570611 5.817266 4.652540 46 H 6.374906 7.348615 7.216847 6.058106 4.837728 47 H 6.758749 7.900346 8.039846 7.068828 5.767789 48 H 7.786846 8.873842 8.856170 7.736174 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772237 6.334909 6.329211 33 H 3.348084 4.237515 4.660455 4.382063 3.515019 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105488 37 H 8.309205 9.146085 10.504733 11.118298 10.447996 38 H 10.029798 10.650156 12.032732 12.826644 12.324524 39 H 8.139343 8.219558 9.518600 10.628917 10.574018 40 H 5.883839 6.142795 7.490318 8.483750 8.304214 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359491 3.616194 4.721990 5.487681 5.324560 47 H 3.997925 4.616559 5.528319 5.915557 5.449095 48 H 2.664475 3.042592 3.799994 4.217544 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331268 5.207682 0.000000 35 H 2.797023 7.017847 4.409609 3.507373 0.000000 36 H 7.756325 9.310274 8.046191 5.279224 5.197183 37 H 9.072845 9.301148 9.026112 5.700314 6.817852 38 H 10.971854 10.242454 10.818298 7.063384 8.931854 39 H 9.411387 8.364241 9.786914 4.994586 8.045875 40 H 7.099436 7.196794 7.761666 2.742002 5.591231 41 H 3.357700 5.078572 4.931270 3.150425 4.414838 42 H 3.376614 7.024972 5.155093 6.903202 5.941829 43 H 2.128704 7.013677 3.759007 6.533451 4.522014 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718578 2.379848 3.252112 46 H 4.351667 7.432437 6.365635 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200022 7.616003 5.753001 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843054 10.147166 7.398589 5.472377 42 H 10.990457 12.196713 13.897857 11.612063 9.505235 43 H 9.597239 11.068599 13.046729 11.520559 9.212956 44 H 5.528233 6.684824 8.665952 8.017245 5.814999 45 H 4.820988 5.454451 7.177299 6.353746 4.313752 46 H 5.806224 6.818431 8.372642 6.278718 3.955066 47 H 5.431141 6.955525 8.830826 7.476236 5.102163 48 H 6.719082 8.079684 9.865096 7.988506 5.618475 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380587 6.440125 6.187562 4.648969 4.321501 47 H 4.729875 6.819840 6.074911 4.773850 4.900835 48 H 3.322964 5.107481 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245915610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847644853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000028 0.000013 -0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 548 169. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 0.000001173 -0.000000174 2 9 0.000001217 0.000001543 0.000000552 3 9 0.000000532 0.000000454 0.000000250 4 8 0.000000026 -0.000000151 0.000000027 5 7 0.000001227 -0.000000354 0.000000727 6 7 0.000001108 -0.000000801 0.000000714 7 7 0.000002261 -0.000000549 0.000001242 8 7 -0.000000621 0.000000146 -0.000000462 9 7 -0.000002415 -0.000003005 -0.000001052 10 6 0.000001684 -0.000001001 0.000000889 11 6 0.000001785 -0.000000137 0.000001029 12 6 0.000000850 0.000000177 0.000000393 13 6 0.000000197 0.000000434 0.000000129 14 6 0.000000052 0.000001005 -0.000000120 15 6 -0.000000603 0.000001236 -0.000000387 16 6 -0.000000231 0.000000615 -0.000000117 17 6 -0.000000745 0.000000489 -0.000000391 18 6 -0.000000775 0.000000064 -0.000000451 19 6 -0.000001898 -0.000002677 -0.000000733 20 6 -0.000001084 -0.000000700 -0.000000510 21 6 -0.000001185 -0.000000917 -0.000000528 22 6 -0.000001580 -0.000001491 -0.000000728 23 6 -0.000001764 -0.000001903 -0.000000755 24 6 -0.000001648 -0.000001681 -0.000000725 25 6 -0.000001344 -0.000001070 -0.000000665 26 6 0.000000637 0.000000679 0.000000305 27 6 0.000000505 0.000000390 0.000000187 28 6 0.000000648 0.000000769 0.000000305 29 6 0.000001214 0.000001235 0.000000470 30 6 0.000001334 0.000001528 0.000000553 31 6 0.000000992 0.000001336 0.000000425 32 1 0.000001723 -0.000001577 0.000001064 33 1 0.000001957 0.000000553 0.000000988 34 1 -0.000000285 -0.000000314 -0.000000134 35 1 0.000000223 0.000001454 -0.000000010 36 1 -0.000000748 0.000000543 -0.000000448 37 1 -0.000001025 -0.000000603 -0.000000489 38 1 -0.000001578 -0.000001687 -0.000000685 39 1 -0.000001792 -0.000002030 -0.000000795 40 1 -0.000001251 -0.000000912 -0.000000603 41 1 0.000000108 0.000000032 0.000000063 42 1 0.000001331 0.000001462 0.000000602 43 1 0.000001641 0.000001965 0.000000714 44 1 0.000001016 0.000000663 0.000000499 45 1 0.000000629 -0.000000146 0.000000321 46 1 -0.000000857 0.000000762 -0.000000531 47 1 -0.000000842 0.000001576 -0.000000592 48 1 -0.000000389 0.000001425 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003005 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000041 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= 4.91D-11 DEPred=-1.55D-11 R=-3.17D+00 Trust test=-3.17D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00169 0.00259 0.00353 0.00686 Eigenvalues --- 0.00860 0.01138 0.01377 0.01696 0.01753 Eigenvalues --- 0.01837 0.01878 0.01953 0.02112 0.02124 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02239 Eigenvalues --- 0.02246 0.02256 0.02268 0.02281 0.02290 Eigenvalues --- 0.02303 0.02317 0.02317 0.02334 0.02428 Eigenvalues --- 0.02513 0.02614 0.02764 0.03756 0.04617 Eigenvalues --- 0.04911 0.05007 0.05366 0.05497 0.05592 Eigenvalues --- 0.05703 0.05989 0.06478 0.06750 0.07236 Eigenvalues --- 0.07648 0.08189 0.08315 0.09545 0.12788 Eigenvalues --- 0.15035 0.15594 0.15849 0.15921 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16029 0.16100 0.16213 0.16828 0.17238 Eigenvalues --- 0.19112 0.19544 0.20943 0.22048 0.22301 Eigenvalues --- 0.22821 0.23026 0.23107 0.23826 0.24279 Eigenvalues --- 0.24438 0.24627 0.24911 0.25006 0.25008 Eigenvalues --- 0.25662 0.25756 0.25954 0.26276 0.27906 Eigenvalues --- 0.29631 0.29829 0.30639 0.31210 0.32190 Eigenvalues --- 0.33616 0.34636 0.34744 0.34997 0.35044 Eigenvalues --- 0.35130 0.35191 0.35426 0.35855 0.35952 Eigenvalues --- 0.35993 0.36019 0.36028 0.36048 0.36202 Eigenvalues --- 0.36496 0.36508 0.36586 0.37204 0.38590 Eigenvalues --- 0.39232 0.40785 0.41877 0.42717 0.42926 Eigenvalues --- 0.43555 0.44299 0.46136 0.46497 0.47196 Eigenvalues --- 0.47287 0.47626 0.48051 0.48241 0.48375 Eigenvalues --- 0.48851 0.50189 0.51191 0.52327 0.52850 Eigenvalues --- 0.53227 0.53700 0.54967 0.56241 0.61309 Eigenvalues --- 0.64430 0.69557 1.29286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.19687876D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47591 0.52409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.535073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090854 6.694014 2 9 0 -1.723575 11.016842 3.033699 3 9 0 2.311092 9.211230 -0.086305 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081525 11.278827 4.989414 6 7 0 2.355147 11.067811 5.378252 7 7 0 2.183447 13.004711 4.225259 8 7 0 -0.474355 7.323288 6.509526 9 7 0 3.564417 4.011004 12.041777 10 6 0 2.971837 12.129534 4.897520 11 6 0 1.001217 12.430690 4.301013 12 6 0 0.044774 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309443 4.388234 15 6 0 -1.246125 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369014 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813717 4.524059 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191051 6.311982 10.084736 22 6 0 0.701833 5.700204 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162975 5.231865 9.071949 25 6 0 1.260665 5.843313 8.221572 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305870 9.653690 0.684415 29 6 0 0.399081 10.549145 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028194 12.281062 5.043844 33 1 0 0.073632 12.798905 3.895182 34 1 0 1.028594 7.882520 5.322468 35 1 0 -2.084131 8.959719 4.117376 36 1 0 -2.727612 7.220876 8.972586 37 1 0 -1.093635 6.747482 10.489829 38 1 0 0.493911 5.647093 12.001431 39 1 0 3.079453 4.810917 8.684744 40 1 0 1.467136 5.898087 7.163144 41 1 0 1.944563 8.498209 2.371688 42 1 0 0.505973 10.884640 -0.871750 43 1 0 -1.366775 11.708193 0.598866 44 1 0 -0.910057 10.827568 5.197702 45 1 0 0.190130 9.913122 6.237514 46 1 0 -0.388010 6.452608 3.714428 47 1 0 -2.155303 6.497318 3.620379 48 1 0 -1.183252 7.378024 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378448 3.429583 5.616913 3.004803 0.000000 6 N 6.182105 4.704837 5.771500 3.121707 1.348271 7 N 7.489343 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514176 9 N 9.329668 12.577364 13.255322 9.032117 10.426976 10 C 7.350246 5.172891 5.813054 4.229628 2.074952 11 C 6.307640 3.321075 5.597254 4.117203 1.344296 12 C 3.965834 2.911060 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230188 9.481898 5.006191 5.942429 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465565 12.345006 8.002624 9.420420 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614026 10.868138 6.119337 7.228506 22 C 6.061819 9.833712 11.685738 6.999554 8.167440 23 C 6.750437 10.111320 11.288062 6.793366 8.237102 24 C 6.282527 9.221262 9.986536 5.628550 7.375797 25 C 4.970173 7.911075 9.025912 4.496456 6.326433 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389520 31 C 5.518316 1.357313 4.053500 3.666055 3.355979 32 H 8.263884 6.222682 6.220188 4.910165 3.112923 33 H 6.232690 2.673547 5.807743 4.648884 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119538 10.555262 6.063910 6.844133 37 H 4.413466 8.614994 11.380546 6.625195 7.451106 38 H 6.757563 10.685114 12.732580 8.021477 9.012775 39 H 7.105233 9.670412 9.842989 5.803606 7.712395 40 H 4.909900 7.309897 8.015216 3.633680 5.816026 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045338 44 H 3.700214 2.319600 6.396021 3.345315 2.052662 45 H 3.617025 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804098 5.416708 2.555040 5.203606 47 H 3.541518 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780768 11.995491 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830609 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435732 3.585620 3.288215 9.919184 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135663 10.288717 6.730882 16 C 4.957205 6.459513 1.300712 8.866631 6.176395 17 C 6.431944 8.090094 2.300827 7.744171 7.689355 18 C 5.708337 7.603122 1.376160 6.844832 7.014869 19 C 8.852879 11.076984 6.466732 1.158931 9.957796 20 C 6.183377 8.269088 2.455417 5.378752 7.478787 21 C 7.159051 9.206754 3.726275 4.819549 8.411597 22 C 7.906199 10.033709 4.865291 3.500815 9.112281 23 C 7.797010 10.015905 5.071484 2.586650 8.973894 24 C 6.909312 9.160129 4.230316 3.503487 8.102959 25 C 6.047953 8.252737 2.851618 4.822717 7.313959 26 C 3.660011 4.168026 4.416994 11.331583 4.287133 27 C 4.040344 4.525594 5.179528 11.554463 4.492811 28 C 5.013265 4.953491 6.521648 12.881406 5.162897 29 C 5.607318 5.082421 7.185223 13.935879 5.627319 30 C 5.335911 4.756029 6.661275 13.759928 5.457775 31 C 4.413721 4.287571 5.338181 12.519256 4.809559 32 H 2.093536 2.144024 6.855705 10.843432 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450932 5.364177 1.995169 8.158931 4.689765 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317963 8.950328 3.339809 7.701483 8.554811 37 H 7.529114 9.441240 4.069137 5.620882 8.761761 38 H 8.758703 10.837801 5.823074 3.479429 9.931148 39 H 7.113805 9.371664 4.865504 3.484928 8.241164 40 H 5.540798 7.723236 2.495556 5.635667 6.799125 41 H 3.976287 4.878664 4.934906 10.782836 4.541106 42 H 6.520392 5.769586 8.253938 14.945238 6.396462 43 H 6.091413 5.237916 7.413481 14.645941 6.122051 44 H 3.279005 3.905812 3.767053 10.645554 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800783 46 H 5.620793 7.057152 2.928841 9.535610 6.701922 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898799 6.796931 4.135812 11.232178 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059635 4.642823 4.775276 3.903996 4.685478 18 C 6.701333 4.261538 4.243359 3.657516 4.328798 19 C 10.728988 8.843296 8.894509 8.885684 9.193778 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503619 6.289254 6.503710 6.129127 6.732221 22 C 9.460516 7.365745 7.566232 7.320385 7.834972 23 C 9.560183 7.552854 7.595950 7.511333 7.870763 24 C 8.714045 6.707591 6.562473 6.562979 6.804668 25 C 7.670178 5.508676 5.308911 5.204922 5.503907 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767812 3.792909 4.697814 4.577777 29 C 4.598191 5.104470 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929056 5.585205 5.825825 4.937391 5.690510 37 H 8.659602 6.449466 6.798044 6.300345 7.019205 38 H 10.274774 8.229361 8.528025 8.252156 8.814282 39 H 9.033111 7.165572 6.900369 7.033041 7.137527 40 H 7.147291 5.020243 4.586417 4.572749 4.724584 41 H 4.480692 3.884816 2.719074 3.784436 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909770 12.699385 9.051039 31 C 4.495733 6.774633 6.558646 11.440326 7.717162 32 H 7.043093 8.465488 7.693702 10.053679 7.990196 33 H 5.483049 7.204112 7.028730 11.452367 8.019250 34 H 2.498466 4.243899 3.233193 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619209 2.667282 3.396724 40 H 3.755352 4.025090 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672353 8.596873 13.568337 9.808873 44 H 3.049301 4.665487 4.602089 9.545812 5.747069 45 H 2.623373 3.921545 3.446822 7.860629 4.308937 46 H 2.745621 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528903 4.396531 9.376484 5.559690 48 H 3.427317 5.715039 5.377688 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055097 9.015265 7.911963 6.700156 27 C 8.711418 9.628437 9.393110 8.173884 7.079438 28 C 10.088301 11.010349 10.757911 9.520393 8.445694 29 C 10.817760 11.836887 11.713371 10.535974 9.383830 30 C 10.270429 11.383241 11.420369 10.341301 9.107802 31 C 8.912953 10.044797 10.136569 9.106827 7.846109 32 H 8.879331 9.442941 9.191023 8.330417 7.694270 33 H 8.969995 10.022675 10.224539 9.403423 8.276894 34 H 5.160748 6.037925 5.861529 4.729841 3.552046 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914980 4.237331 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296477 9.101419 8.733039 7.457224 6.460443 42 H 11.892839 12.903429 12.754390 11.557537 10.424636 43 H 10.976481 12.139623 12.262293 11.233659 9.970251 44 H 6.692576 7.867230 8.214281 7.467610 6.220822 45 H 5.283429 6.336364 6.570608 5.817242 4.652514 46 H 6.374903 7.348613 7.216851 6.058116 4.837739 47 H 6.758738 7.900337 8.039848 7.068840 5.767802 48 H 7.786845 8.873841 8.856173 7.736181 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176479 5.772241 6.334912 6.329214 33 H 3.348082 4.237513 4.660452 4.382061 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309227 9.146103 10.504752 11.118319 10.448019 38 H 10.029813 10.650168 12.032745 12.826658 12.324539 39 H 8.139320 8.219534 9.518577 10.628894 10.573996 40 H 5.883812 6.142768 7.490293 8.483726 8.304190 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310285 8.046205 5.279225 5.197183 37 H 9.072869 9.301204 9.026162 5.700332 6.817861 38 H 10.971869 10.242496 10.818333 7.063396 8.931859 39 H 9.411365 8.364169 9.786869 4.994564 8.045868 40 H 7.099411 7.196723 7.761618 2.741967 5.591224 41 H 3.357700 5.078574 4.931268 3.150424 4.414838 42 H 3.376614 7.024976 5.155091 6.903201 5.941829 43 H 2.128704 7.013679 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351665 7.432435 6.365632 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200021 7.616004 5.752999 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941992 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147177 7.398565 5.472350 42 H 10.990459 12.196733 13.897871 11.612040 9.505212 43 H 9.597244 11.068623 13.046746 11.520537 9.212932 44 H 5.528244 6.684864 8.665978 8.017215 5.814962 45 H 4.820999 5.454495 7.177327 6.353709 4.313704 46 H 5.806220 6.818425 8.372637 6.278733 3.955085 47 H 5.431132 6.955506 8.830812 7.476256 5.102188 48 H 6.719077 8.079680 9.865094 7.988515 5.618486 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245876765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847606001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2892 2734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2552 488. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 0.000001192 -0.000000273 2 9 0.000001231 0.000001532 0.000000528 3 9 0.000000544 0.000000453 0.000000247 4 8 -0.000000048 -0.000000148 -0.000000016 5 7 0.000001273 -0.000000157 0.000000669 6 7 0.000001209 -0.000000923 0.000000714 7 7 0.000002002 -0.000000518 0.000001152 8 7 -0.000000605 0.000000088 -0.000000224 9 7 -0.000002291 -0.000003105 -0.000000934 10 6 0.000001678 -0.000001121 0.000001025 11 6 0.000001818 -0.000000010 0.000000963 12 6 0.000000789 0.000000164 0.000000436 13 6 0.000000351 0.000000441 0.000000142 14 6 -0.000000051 0.000000974 -0.000000115 15 6 -0.000000570 0.000001193 -0.000000427 16 6 -0.000000337 0.000000730 -0.000000248 17 6 -0.000000523 0.000000474 -0.000000402 18 6 -0.000000755 -0.000000042 -0.000000384 19 6 -0.000002123 -0.000002515 -0.000000929 20 6 -0.000001121 -0.000000653 -0.000000590 21 6 -0.000001173 -0.000000886 -0.000000607 22 6 -0.000001485 -0.000001510 -0.000000666 23 6 -0.000001739 -0.000001915 -0.000000789 24 6 -0.000001673 -0.000001710 -0.000000729 25 6 -0.000001350 -0.000001108 -0.000000556 26 6 0.000000616 0.000000720 0.000000253 27 6 0.000000447 0.000000448 0.000000200 28 6 0.000000699 0.000000726 0.000000329 29 6 0.000001143 0.000001265 0.000000497 30 6 0.000001316 0.000001537 0.000000567 31 6 0.000001059 0.000001254 0.000000442 32 1 0.000001745 -0.000001573 0.000001070 33 1 0.000002044 0.000000488 0.000001047 34 1 -0.000000289 -0.000000278 -0.000000131 35 1 0.000000248 0.000001434 0.000000005 36 1 -0.000000749 0.000000538 -0.000000435 37 1 -0.000001020 -0.000000569 -0.000000482 38 1 -0.000001575 -0.000001663 -0.000000700 39 1 -0.000001843 -0.000002036 -0.000000784 40 1 -0.000001266 -0.000000941 -0.000000583 41 1 0.000000111 0.000000025 0.000000057 42 1 0.000001335 0.000001467 0.000000585 43 1 0.000001650 0.000001960 0.000000707 44 1 0.000001068 0.000000627 0.000000511 45 1 0.000000603 -0.000000122 0.000000328 46 1 -0.000000873 0.000000759 -0.000000535 47 1 -0.000000850 0.000001581 -0.000000595 48 1 -0.000000398 0.000001430 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000018 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= -9.55D-12 DEPred=-1.54D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00226 0.00250 0.00350 0.00682 Eigenvalues --- 0.00854 0.01136 0.01373 0.01697 0.01745 Eigenvalues --- 0.01836 0.01875 0.01953 0.02112 0.02125 Eigenvalues --- 0.02182 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02243 0.02256 0.02268 0.02281 0.02290 Eigenvalues --- 0.02303 0.02316 0.02317 0.02334 0.02429 Eigenvalues --- 0.02513 0.02615 0.02761 0.03753 0.04620 Eigenvalues --- 0.04837 0.05010 0.05363 0.05479 0.05590 Eigenvalues --- 0.05703 0.05990 0.06471 0.06746 0.07208 Eigenvalues --- 0.07655 0.08179 0.08312 0.09542 0.12785 Eigenvalues --- 0.14930 0.15584 0.15846 0.15919 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16029 0.16102 0.16205 0.16810 0.17242 Eigenvalues --- 0.19105 0.19543 0.20876 0.22048 0.22290 Eigenvalues --- 0.22840 0.22983 0.23114 0.23782 0.24286 Eigenvalues --- 0.24419 0.24628 0.24901 0.25006 0.25011 Eigenvalues --- 0.25665 0.25706 0.25953 0.26299 0.27898 Eigenvalues --- 0.29617 0.29798 0.30637 0.31213 0.32187 Eigenvalues --- 0.33629 0.34629 0.34739 0.34995 0.35044 Eigenvalues --- 0.35129 0.35191 0.35428 0.35855 0.35952 Eigenvalues --- 0.35993 0.36016 0.36029 0.36043 0.36201 Eigenvalues --- 0.36496 0.36509 0.36591 0.37209 0.38549 Eigenvalues --- 0.39227 0.40776 0.41776 0.42642 0.42925 Eigenvalues --- 0.43551 0.44284 0.46138 0.46520 0.47156 Eigenvalues --- 0.47272 0.47626 0.48085 0.48210 0.48381 Eigenvalues --- 0.48858 0.50142 0.51153 0.52281 0.52851 Eigenvalues --- 0.53216 0.53696 0.54949 0.56242 0.61313 Eigenvalues --- 0.64328 0.69416 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.63154919D-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= 1.50972876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 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D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.950506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090856 6.694013 2 9 0 -1.723578 11.016836 3.033698 3 9 0 2.311099 9.211241 -0.086303 4 8 0 1.182474 8.320958 4.470134 5 7 0 1.081519 11.278830 4.989415 6 7 0 2.355141 11.067817 5.378252 7 7 0 2.183433 13.004720 4.225264 8 7 0 -0.474353 7.323284 6.509523 9 7 0 3.564410 4.010994 12.041778 10 6 0 2.971827 12.129543 4.897523 11 6 0 1.001205 12.430694 4.301017 12 6 0 0.044770 10.309820 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252287 8.309438 4.388232 15 6 0 -1.246116 7.079322 3.480128 16 6 0 -1.420540 7.885668 5.816482 17 6 0 -2.169499 7.369018 8.064577 18 6 0 -0.874053 7.026978 7.792589 19 6 0 2.813711 4.524051 11.323207 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191035 6.312011 10.084739 22 6 0 0.701847 5.700231 10.942726 23 6 0 1.886965 5.155112 10.439302 24 6 0 2.162958 5.231831 9.071944 25 6 0 1.260651 5.843281 8.221567 26 6 0 0.183188 9.635530 2.803988 27 6 0 1.216701 9.193201 1.985004 28 6 0 1.305875 9.653696 0.684416 29 6 0 0.399084 10.549149 0.148836 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028183 12.281076 5.043846 33 1 0 0.073619 12.798906 3.895188 34 1 0 1.028598 7.882521 5.322467 35 1 0 -2.084129 8.959712 4.117372 36 1 0 -2.727606 7.220882 8.972587 37 1 0 -1.093606 6.747538 10.489834 38 1 0 0.493936 5.647142 12.001438 39 1 0 3.079424 4.810859 8.684736 40 1 0 1.467110 5.898034 7.163135 41 1 0 1.944569 8.498216 2.371689 42 1 0 0.505976 10.884646 -0.871748 43 1 0 -1.366777 11.708192 0.598866 44 1 0 -0.910062 10.827563 5.197703 45 1 0 0.190128 9.913121 6.237514 46 1 0 -0.388001 6.452605 3.714428 47 1 0 -2.155293 6.497311 3.620374 48 1 0 -1.183241 7.378019 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378439 3.429582 5.616912 3.004804 0.000000 6 N 6.182098 4.704836 5.771496 3.121707 1.348271 7 N 7.489332 4.542713 5.744248 4.795779 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514178 9 N 9.329667 12.577366 13.255327 9.032120 10.426984 10 C 7.350238 5.172889 5.813051 4.229629 2.074951 11 C 6.307629 3.321074 5.597256 4.117206 1.344296 12 C 3.965825 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753691 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296264 17 C 1.712975 6.230182 9.481898 5.006190 5.942421 18 C 2.538971 6.267991 8.774573 4.116114 5.455299 19 C 8.173559 11.465566 12.345010 8.002627 9.420427 20 C 3.976234 7.543410 9.508923 4.793167 6.229242 21 C 4.690851 8.614014 10.868132 6.119329 7.228485 22 C 6.061819 9.833702 11.685733 6.999547 8.167425 23 C 6.750436 10.111320 11.288065 6.793368 8.237107 24 C 6.282526 9.221272 9.986548 5.628562 7.375822 25 C 4.970172 7.911086 9.025923 4.496470 6.326459 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731217 3.612043 2.345440 4.924648 4.942607 30 C 6.820053 2.344409 3.600930 4.776706 4.389519 31 C 5.518312 1.357313 4.053500 3.666055 3.355978 32 H 8.263876 6.222680 6.220184 4.910166 3.112923 33 H 6.232677 2.673547 5.807747 4.648886 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119533 10.555262 6.063908 6.844124 37 H 4.413466 8.614972 11.380533 6.625178 7.451066 38 H 6.757563 10.685099 12.732571 8.021466 9.012747 39 H 7.105232 9.670430 9.843008 5.803627 7.712436 40 H 4.909898 7.309917 8.015236 3.633708 5.816073 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902530 43 H 7.251836 2.556107 4.497887 5.740971 5.045337 44 H 3.700203 2.319601 6.396021 3.345315 2.052662 45 H 3.617017 3.891644 6.706848 2.577473 2.053653 46 H 4.227990 4.804099 5.416713 2.555040 5.203607 47 H 3.541526 4.577846 6.407303 3.897240 5.934151 48 H 4.647027 3.727070 4.682898 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675356 0.000000 9 N 9.780780 11.995503 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830622 0.000000 11 C 2.202501 1.316399 5.756771 11.720953 2.080831 12 C 2.435732 3.585620 3.288215 9.919188 3.463119 13 C 3.210724 4.413599 2.959808 9.975291 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135661 10.288714 6.730883 16 C 4.957205 6.459511 1.300712 8.866630 6.176395 17 C 6.431938 8.090085 2.300827 7.744169 7.689347 18 C 5.708336 7.603119 1.376160 6.844831 7.014868 19 C 8.852889 11.076993 6.466732 1.158931 9.957808 20 C 6.183379 8.269089 2.455416 5.378751 7.478789 21 C 7.159031 9.206731 3.726273 4.819549 8.411575 22 C 7.906183 10.033691 4.865289 3.500815 9.112264 23 C 7.797018 10.015912 5.071484 2.586650 8.973903 24 C 6.909344 9.160160 4.230317 3.503487 8.102993 25 C 6.047985 8.252767 2.851620 4.822716 7.313993 26 C 3.660008 4.168026 4.416994 11.331586 4.287131 27 C 4.040341 4.525595 5.179529 11.554467 4.492809 28 C 5.013261 4.953491 6.521649 12.881410 5.162894 29 C 5.607314 5.082420 7.185224 13.935883 5.627315 30 C 5.335908 4.756028 6.661275 13.759931 5.457772 31 C 4.413718 4.287570 5.338181 12.519259 4.809556 32 H 2.093536 2.144024 6.855709 10.843449 1.077154 33 H 3.225135 2.145373 6.092410 12.481184 3.138843 34 H 3.450933 5.364179 1.995171 8.158934 4.689767 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317956 8.950316 3.339809 7.701479 8.554803 37 H 7.529073 9.441194 4.069132 5.620882 8.761717 38 H 8.758675 10.837768 5.823071 3.479429 9.931117 39 H 7.113856 9.371715 4.865507 3.484928 8.241220 40 H 5.540854 7.723289 2.495561 5.635667 6.799183 41 H 3.976284 4.878665 4.934908 10.782840 4.541105 42 H 6.520388 5.769585 8.253939 14.945242 6.396458 43 H 6.091410 5.237913 7.413481 14.645944 6.122047 44 H 3.279005 3.905812 3.767053 10.645557 4.105402 45 H 2.599796 4.192899 2.687523 8.939259 3.800784 46 H 5.620794 7.057155 2.928838 9.535605 6.701924 47 H 6.657603 7.844540 3.443105 10.479352 7.722727 48 H 5.898797 6.796931 4.135810 11.232174 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642815 4.775273 3.903996 4.685481 18 C 6.701329 4.261534 4.243357 3.657515 4.328798 19 C 10.728995 8.843300 8.894511 8.885684 9.193775 20 C 7.539327 5.241582 5.256564 4.914255 5.440702 21 C 8.503596 6.289236 6.503700 6.129124 6.732224 22 C 9.460499 7.365732 7.566225 7.320382 7.834974 23 C 9.560188 7.552856 7.595951 7.511333 7.870761 24 C 8.714071 6.707609 6.562484 6.562981 6.804661 25 C 7.670204 5.508695 5.308923 5.204925 5.503900 26 C 3.274628 2.526941 1.516902 2.515738 3.005707 27 C 3.986441 3.631131 2.524537 3.557027 3.573423 28 C 4.569939 4.767812 3.792909 4.697815 4.577779 29 C 4.598192 5.104470 4.333103 5.071076 5.083689 30 C 3.985964 4.385458 3.832047 4.404096 4.703226 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681035 4.707063 5.884523 34 H 4.661543 2.620550 1.920116 2.501497 3.035402 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585197 5.825822 4.937392 5.690514 37 H 8.659559 6.449433 6.798025 6.300339 7.019210 38 H 10.274744 8.229339 8.528013 8.252153 8.814286 39 H 9.033154 7.165601 6.900387 7.033045 7.137518 40 H 7.147338 5.020279 4.586441 4.572754 4.724572 41 H 4.480695 3.884816 2.719075 3.784437 3.663655 42 H 5.421533 6.151422 5.412401 6.114783 6.040624 43 H 4.453681 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165349 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831657 7.194109 6.541546 10.561886 7.379019 28 C 6.074320 8.471408 7.885294 11.906750 8.755039 29 C 6.521302 8.908974 8.511964 12.922802 9.527378 30 C 5.825088 8.127477 7.909769 12.699388 9.051039 31 C 4.495732 6.774630 6.558644 11.440328 7.717161 32 H 7.043093 8.465482 7.693702 10.053693 7.990200 33 H 5.483046 7.204101 7.028725 11.452371 8.019248 34 H 2.498466 4.243898 3.233193 7.104564 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821042 2.725005 2.720555 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665088 3.396883 39 H 6.158815 5.871964 4.619208 2.667281 3.396724 40 H 3.755355 4.025086 2.674280 4.583379 2.142896 41 H 4.854459 7.114043 6.284531 9.832551 6.940996 42 H 7.578770 9.968737 9.584196 13.946316 10.596233 43 H 6.468237 8.672349 8.596871 13.568340 9.808872 44 H 3.049298 4.665477 4.602084 9.545813 5.747066 45 H 2.623372 3.921537 3.446818 7.860632 4.308936 46 H 2.745621 4.789295 4.146993 8.477252 5.020539 47 H 2.700053 4.528909 4.396533 9.376481 5.559690 48 H 3.427317 5.715042 5.377688 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012188 9.055090 9.015266 7.911974 6.700168 27 C 8.711411 9.628432 9.393112 8.173896 7.079450 28 C 10.088293 11.010343 10.757914 9.520405 8.445706 29 C 10.817752 11.836881 11.713373 10.535985 9.383841 30 C 10.270419 11.383233 11.420370 10.341311 9.107812 31 C 8.912943 10.044789 10.136570 9.106838 7.846120 32 H 8.879309 9.442924 9.191034 8.330456 7.694306 33 H 8.969972 10.022657 10.224541 9.403445 8.276915 34 H 5.160740 6.037919 5.861531 4.729853 3.552060 35 H 6.797323 8.060480 8.379222 7.515493 6.143624 36 H 2.914982 4.237331 5.264307 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101415 8.733042 7.457236 6.460456 42 H 11.892830 12.903423 12.754393 11.557548 10.424647 43 H 10.976471 12.139614 12.262294 11.233669 9.970262 44 H 6.692558 7.867215 8.214281 7.467625 6.220837 45 H 5.283409 6.336349 6.570610 5.817261 4.652535 46 H 6.374905 7.348614 7.216847 6.058107 4.837729 47 H 6.758747 7.900344 8.039846 7.068830 5.767790 48 H 7.786846 8.873842 8.856170 7.736175 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772237 6.334908 6.329210 33 H 3.348084 4.237516 4.660456 4.382064 3.515019 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105489 37 H 8.309208 9.146088 10.504736 11.118301 10.447999 38 H 10.029800 10.650158 12.032734 12.826646 12.324526 39 H 8.139339 8.219554 9.518596 10.628913 10.574015 40 H 5.883834 6.142790 7.490314 8.483746 8.304210 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359490 3.616192 4.721989 5.487680 5.324559 47 H 3.997925 4.616558 5.528318 5.915557 5.449095 48 H 2.664475 3.042592 3.799994 4.217544 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331269 5.207682 0.000000 35 H 2.797023 7.017846 4.409609 3.507372 0.000000 36 H 7.756325 9.310277 8.046192 5.279224 5.197183 37 H 9.072849 9.301159 9.026120 5.700317 6.817854 38 H 10.971856 10.242463 10.818303 7.063386 8.931855 39 H 9.411383 8.364232 9.786907 4.994582 8.045873 40 H 7.099432 7.196784 7.761658 2.741996 5.591230 41 H 3.357700 5.078572 4.931272 3.150424 4.414838 42 H 3.376614 7.024971 5.155095 6.903201 5.941828 43 H 2.128704 7.013675 3.759007 6.533451 4.522014 44 H 2.962228 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252112 46 H 4.351667 7.432436 6.365635 2.576277 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200022 7.616002 5.753001 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293859 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843057 10.147168 7.398585 5.472373 42 H 10.990457 12.196716 13.897860 11.612059 9.505232 43 H 9.597239 11.068602 13.046732 11.520555 9.212952 44 H 5.528233 6.684830 8.665955 8.017239 5.814992 45 H 4.820990 5.454458 7.177303 6.353739 4.313743 46 H 5.806223 6.818430 8.372641 6.278720 3.955068 47 H 5.431140 6.955521 8.830823 7.476239 5.102166 48 H 6.719081 8.079683 9.865096 7.988507 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380585 6.440124 6.187562 4.648968 4.321500 47 H 4.729874 6.819840 6.074911 4.773850 4.900835 48 H 3.322963 5.107481 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246239055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847968288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3469 23. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001164 -0.000000198 2 9 0.000001219 0.000001541 0.000000545 3 9 0.000000525 0.000000456 0.000000258 4 8 -0.000000023 -0.000000146 0.000000005 5 7 0.000001272 -0.000000347 0.000000734 6 7 0.000001086 -0.000000804 0.000000693 7 7 0.000002230 -0.000000524 0.000001177 8 7 -0.000000637 0.000000175 -0.000000486 9 7 -0.000002381 -0.000003033 -0.000001021 10 6 0.000001666 -0.000001053 0.000000954 11 6 0.000001802 -0.000000098 0.000001038 12 6 0.000000857 0.000000201 0.000000413 13 6 0.000000250 0.000000439 0.000000144 14 6 -0.000000011 0.000000992 -0.000000116 15 6 -0.000000583 0.000001219 -0.000000400 16 6 -0.000000187 0.000000630 -0.000000130 17 6 -0.000000774 0.000000516 -0.000000347 18 6 -0.000000783 0.000000052 -0.000000532 19 6 -0.000002134 -0.000002511 -0.000000953 20 6 -0.000001094 -0.000000699 -0.000000490 21 6 -0.000001174 -0.000000948 -0.000000404 22 6 -0.000001409 -0.000001580 -0.000000758 23 6 -0.000001710 -0.000001944 -0.000000688 24 6 -0.000001646 -0.000001709 -0.000000543 25 6 -0.000001234 -0.000001119 -0.000000673 26 6 0.000000640 0.000000681 0.000000301 27 6 0.000000476 0.000000417 0.000000190 28 6 0.000000689 0.000000744 0.000000292 29 6 0.000001178 0.000001245 0.000000488 30 6 0.000001326 0.000001538 0.000000546 31 6 0.000001022 0.000001301 0.000000435 32 1 0.000001719 -0.000001575 0.000001062 33 1 0.000001963 0.000000539 0.000000996 34 1 -0.000000281 -0.000000298 -0.000000133 35 1 0.000000240 0.000001439 -0.000000002 36 1 -0.000000751 0.000000535 -0.000000436 37 1 -0.000001045 -0.000000598 -0.000000505 38 1 -0.000001599 -0.000001683 -0.000000743 39 1 -0.000001829 -0.000001995 -0.000000803 40 1 -0.000001260 -0.000000894 -0.000000616 41 1 0.000000112 0.000000025 0.000000065 42 1 0.000001332 0.000001464 0.000000594 43 1 0.000001644 0.000001965 0.000000712 44 1 0.000001045 0.000000646 0.000000505 45 1 0.000000609 -0.000000133 0.000000315 46 1 -0.000000869 0.000000761 -0.000000536 47 1 -0.000000846 0.000001578 -0.000000595 48 1 -0.000000394 0.000001426 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000050 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 4.23D-11 DEPred=-2.95D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00176 0.00268 0.00354 0.00690 Eigenvalues --- 0.00864 0.01141 0.01382 0.01696 0.01755 Eigenvalues --- 0.01837 0.01877 0.01953 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02247 0.02256 0.02268 0.02281 0.02292 Eigenvalues --- 0.02303 0.02317 0.02319 0.02334 0.02428 Eigenvalues --- 0.02513 0.02615 0.02765 0.03757 0.04617 Eigenvalues --- 0.04930 0.05006 0.05371 0.05501 0.05591 Eigenvalues --- 0.05703 0.05994 0.06483 0.06751 0.07232 Eigenvalues --- 0.07645 0.08188 0.08310 0.09546 0.12789 Eigenvalues --- 0.15049 0.15589 0.15850 0.15920 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16028 0.16102 0.16210 0.16835 0.17236 Eigenvalues --- 0.19116 0.19550 0.21008 0.22047 0.22299 Eigenvalues --- 0.22814 0.23036 0.23095 0.23840 0.24273 Eigenvalues --- 0.24443 0.24628 0.24911 0.25006 0.25010 Eigenvalues --- 0.25675 0.25739 0.25952 0.26289 0.27903 Eigenvalues --- 0.29624 0.29827 0.30656 0.31198 0.32189 Eigenvalues --- 0.33628 0.34629 0.34745 0.34998 0.35044 Eigenvalues --- 0.35133 0.35189 0.35428 0.35858 0.35952 Eigenvalues --- 0.35994 0.36013 0.36029 0.36050 0.36203 Eigenvalues --- 0.36496 0.36510 0.36586 0.37217 0.38636 Eigenvalues --- 0.39236 0.40775 0.41778 0.42596 0.42931 Eigenvalues --- 0.43575 0.44329 0.46139 0.46587 0.47230 Eigenvalues --- 0.47306 0.47632 0.48064 0.48207 0.48375 Eigenvalues --- 0.48858 0.50186 0.51166 0.52323 0.52852 Eigenvalues --- 0.53224 0.53694 0.54968 0.56235 0.61302 Eigenvalues --- 0.64451 0.69598 1.29279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.68199601D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20549 0.79451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 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-0.00807 -0.00000 0.00000 -0.00000 0.00000 -0.00807 D80 3.11661 0.00000 0.00000 0.00000 0.00000 3.11661 D81 -3.13666 -0.00000 -0.00000 0.00000 -0.00000 -3.13666 D82 -0.00231 0.00000 -0.00000 0.00000 -0.00000 -0.00231 D83 0.00505 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D84 3.13941 0.00000 -0.00000 0.00000 -0.00000 3.13941 D85 0.00540 0.00000 -0.00000 0.00000 -0.00000 0.00540 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 0.00000 -0.00000 -0.00000 -0.00000 -3.11947 D88 0.01369 -0.00000 -0.00000 0.00000 -0.00000 0.01369 D89 3.13958 -0.00000 -0.00000 0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00637 D92 -3.13285 -0.00000 -0.00000 -0.00000 -0.00000 -3.13285 D93 3.14064 -0.00000 0.00000 -0.00000 0.00000 3.14064 D94 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D95 -0.00333 -0.00000 0.00000 -0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 -0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 -0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.582237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090854 6.694013 2 9 0 -1.723575 11.016841 3.033699 3 9 0 2.311093 9.211232 -0.086305 4 8 0 1.182472 8.320957 4.470134 5 7 0 1.081524 11.278828 4.989414 6 7 0 2.355146 11.067812 5.378251 7 7 0 2.183443 13.004714 4.225260 8 7 0 -0.474354 7.323288 6.509525 9 7 0 3.564415 4.011002 12.041777 10 6 0 2.971835 12.129536 4.897520 11 6 0 1.001214 12.430691 4.301014 12 6 0 0.044773 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246123 7.079326 3.480130 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169502 7.369014 8.064577 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813715 4.524057 11.323207 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191048 6.311988 10.084736 22 6 0 0.701836 5.700210 10.942723 23 6 0 1.886967 5.155116 10.439302 24 6 0 2.162971 5.231858 9.071948 25 6 0 1.260662 5.843306 8.221571 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985003 28 6 0 1.305870 9.653691 0.684415 29 6 0 0.399082 10.549146 0.148835 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028191 12.281066 5.043843 33 1 0 0.073628 12.798906 3.895184 34 1 0 1.028595 7.882520 5.322468 35 1 0 -2.084130 8.959718 4.117375 36 1 0 -2.727611 7.220876 8.972586 37 1 0 -1.093630 6.747494 10.489830 38 1 0 0.493915 5.647103 12.001432 39 1 0 3.079446 4.810905 8.684742 40 1 0 1.467131 5.898076 7.163142 41 1 0 1.944564 8.498210 2.371688 42 1 0 0.505973 10.884641 -0.871749 43 1 0 -1.366775 11.708193 0.598866 44 1 0 -0.910058 10.827567 5.197703 45 1 0 0.190130 9.913122 6.237514 46 1 0 -0.388008 6.452607 3.714428 47 1 0 -2.155301 6.497316 3.620378 48 1 0 -1.183250 7.378023 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378447 3.429582 5.616913 3.004803 0.000000 6 N 6.182104 4.704836 5.771499 3.121707 1.348271 7 N 7.489341 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329667 12.577364 13.255324 9.032118 10.426978 10 C 7.350245 5.172890 5.813053 4.229628 2.074951 11 C 6.307638 3.321074 5.597255 4.117204 1.344296 12 C 3.965833 2.911060 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481898 5.006191 5.942427 18 C 2.538971 6.267993 8.774573 4.116115 5.455302 19 C 8.173560 11.465565 12.345007 8.002625 9.420422 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690851 8.614024 10.868137 6.119336 7.228502 22 C 6.061819 9.833709 11.685737 6.999553 8.167437 23 C 6.750436 10.111320 11.288063 6.793366 8.237103 24 C 6.282527 9.221264 9.986539 5.628552 7.375802 25 C 4.970173 7.911078 9.025915 4.496459 6.326439 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942607 30 C 6.820056 2.344409 3.600930 4.776706 4.389520 31 C 5.518315 1.357313 4.053500 3.666056 3.355978 32 H 8.263883 6.222681 6.220187 4.910165 3.112923 33 H 6.232687 2.673546 5.807745 4.648885 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119537 10.555262 6.063909 6.844132 37 H 4.413466 8.614989 11.380544 6.625192 7.451098 38 H 6.757563 10.685110 12.732578 8.021475 9.012769 39 H 7.105233 9.670416 9.842994 5.803611 7.712404 40 H 4.909900 7.309901 8.015221 3.633686 5.816036 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251839 2.556107 4.497887 5.740971 5.045337 44 H 3.700212 2.319600 6.396022 3.345315 2.052662 45 H 3.617024 3.891644 6.706849 2.577472 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541519 4.577847 6.407301 3.897240 5.934151 48 H 4.647023 3.727069 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780772 11.995494 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830613 0.000000 11 C 2.202501 1.316399 5.756769 11.720947 2.080831 12 C 2.435732 3.585620 3.288215 9.919185 3.463119 13 C 3.210724 4.413598 2.959807 9.975289 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135662 10.288717 6.730882 16 C 4.957206 6.459512 1.300712 8.866630 6.176395 17 C 6.431944 8.090093 2.300827 7.744171 7.689354 18 C 5.708337 7.603122 1.376160 6.844831 7.014870 19 C 8.852882 11.076986 6.466732 1.158931 9.957799 20 C 6.183379 8.269089 2.455416 5.378751 7.478788 21 C 7.159048 9.206750 3.726275 4.819549 8.411593 22 C 7.906196 10.033706 4.865290 3.500815 9.112278 23 C 7.797013 10.015907 5.071484 2.586650 8.973897 24 C 6.909319 9.160136 4.230316 3.503487 8.102967 25 C 6.047961 8.252744 2.851618 4.822716 7.313967 26 C 3.660010 4.168026 4.416994 11.331584 4.287132 27 C 4.040343 4.525595 5.179529 11.554464 4.492810 28 C 5.013264 4.953491 6.521648 12.881407 5.162897 29 C 5.607316 5.082421 7.185223 13.935880 5.627317 30 C 5.335909 4.756028 6.661275 13.759929 5.457773 31 C 4.413720 4.287570 5.338181 12.519257 4.809557 32 H 2.093536 2.144024 6.855706 10.843437 1.077154 33 H 3.225135 2.145373 6.092410 12.481179 3.138843 34 H 3.450932 5.364178 1.995170 8.158932 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317963 8.950326 3.339809 7.701482 8.554811 37 H 7.529107 9.441231 4.069136 5.620882 8.761753 38 H 8.758699 10.837795 5.823073 3.479429 9.931143 39 H 7.113817 9.371676 4.865504 3.484928 8.241177 40 H 5.540810 7.723248 2.495557 5.635666 6.799138 41 H 3.976286 4.878665 4.934907 10.782837 4.541106 42 H 6.520391 5.769586 8.253938 14.945239 6.396460 43 H 6.091412 5.237914 7.413481 14.645942 6.122049 44 H 3.279005 3.905812 3.767053 10.645554 4.105402 45 H 2.599795 4.192899 2.687521 8.939256 3.800784 46 H 5.620793 7.057153 2.928841 9.535609 6.701923 47 H 6.657603 7.844540 3.443106 10.479355 7.722727 48 H 5.898798 6.796931 4.135812 11.232177 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059633 4.642822 4.775276 3.903996 4.685478 18 C 6.701332 4.261537 4.243359 3.657515 4.328798 19 C 10.728989 8.843297 8.894509 8.885684 9.193777 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503614 6.289250 6.503708 6.129127 6.732222 22 C 9.460513 7.365743 7.566231 7.320384 7.834973 23 C 9.560185 7.552854 7.595950 7.511333 7.870763 24 C 8.714051 6.707595 6.562475 6.562980 6.804666 25 C 7.670184 5.508680 5.308914 5.204923 5.503906 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661542 2.620549 1.920116 2.501497 3.035402 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929054 5.585204 5.825825 4.937391 5.690511 37 H 8.659593 6.449459 6.798040 6.300344 7.019206 38 H 10.274768 8.229357 8.528023 8.252155 8.814283 39 H 9.033120 7.165578 6.900373 7.033042 7.137525 40 H 7.147301 5.020250 4.586422 4.572750 4.724582 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471408 7.885294 11.906747 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051039 31 C 4.495733 6.774633 6.558645 11.440327 7.717162 32 H 7.043093 8.465488 7.693703 10.053683 7.990198 33 H 5.483048 7.204110 7.028729 11.452367 8.019250 34 H 2.498466 4.243899 3.233193 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158814 5.871967 4.619208 2.667281 3.396724 40 H 3.755353 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946314 10.596233 43 H 6.468238 8.672352 8.596873 13.568338 9.808872 44 H 3.049300 4.665485 4.602088 9.545812 5.747068 45 H 2.623373 3.921544 3.446822 7.860629 4.308937 46 H 2.745621 4.789292 4.146993 8.477255 5.020541 47 H 2.700052 4.528903 4.396532 9.376483 5.559689 48 H 3.427317 5.715039 5.377688 10.154602 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055096 9.015265 7.911966 6.700159 27 C 8.711417 9.628436 9.393110 8.173887 7.079441 28 C 10.088299 11.010348 10.757912 9.520396 8.445697 29 C 10.817758 11.836886 11.713372 10.535977 9.383833 30 C 10.270427 11.383239 11.420369 10.341303 9.107804 31 C 8.912951 10.044795 10.136569 9.106830 7.846111 32 H 8.879328 9.442939 9.191027 8.330427 7.694279 33 H 8.969989 10.022671 10.224539 9.403428 8.276898 34 H 5.160746 6.037924 5.861530 4.729844 3.552049 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733040 7.457227 6.460446 42 H 11.892837 12.903428 12.754391 11.557540 10.424639 43 H 10.976479 12.139621 12.262293 11.233661 9.970254 44 H 6.692572 7.867226 8.214281 7.467613 6.220825 45 H 5.283425 6.336360 6.570609 5.817246 4.652518 46 H 6.374903 7.348613 7.216850 6.058114 4.837737 47 H 6.758740 7.900338 8.039848 7.068838 5.767799 48 H 7.786845 8.873841 8.856172 7.736180 6.465998 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772239 6.334911 6.329212 33 H 3.348083 4.237515 4.660455 4.382063 3.515018 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235669 8.262804 9.533170 9.935400 9.105491 37 H 8.309223 9.146100 10.504749 11.118315 10.448014 38 H 10.029810 10.650166 12.032743 12.826655 12.324536 39 H 8.139325 8.219539 9.518581 10.628898 10.574000 40 H 5.883817 6.142773 7.490297 8.483731 8.304195 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324557 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664475 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756328 9.310285 8.046202 5.279225 5.197183 37 H 9.072865 9.301196 9.026153 5.700329 6.817859 38 H 10.971867 10.242491 10.818326 7.063394 8.931858 39 H 9.411369 8.364184 9.786877 4.994568 8.045869 40 H 7.099416 7.196737 7.761627 2.741973 5.591225 41 H 3.357700 5.078574 4.931270 3.150424 4.414837 42 H 3.376614 7.024974 5.155093 6.903201 5.941829 43 H 2.128704 7.013677 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252112 46 H 4.351665 7.432435 6.365633 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200021 7.616004 5.753000 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843068 10.147175 7.398569 5.472355 42 H 10.990458 12.196729 13.897869 11.612044 9.505216 43 H 9.597243 11.068618 13.046743 11.520541 9.212936 44 H 5.528242 6.684856 8.665972 8.017219 5.814968 45 H 4.820998 5.454487 7.177322 6.353715 4.313712 46 H 5.806221 6.818426 8.372638 6.278730 3.955082 47 H 5.431133 6.955509 8.830814 7.476252 5.102183 48 H 6.719078 8.079681 9.865094 7.988514 5.618484 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187560 4.648968 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245952309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847681544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000012 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3471 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 0.000001163 -0.000000231 2 9 0.000001241 0.000001524 0.000000519 3 9 0.000000548 0.000000452 0.000000244 4 8 -0.000000045 -0.000000144 -0.000000018 5 7 0.000001237 -0.000000220 0.000000688 6 7 0.000001183 -0.000000901 0.000000712 7 7 0.000002089 -0.000000559 0.000001178 8 7 -0.000000561 0.000000105 -0.000000343 9 7 -0.000002309 -0.000003087 -0.000000953 10 6 0.000001665 -0.000001043 0.000000977 11 6 0.000001854 -0.000000009 0.000000988 12 6 0.000000819 0.000000178 0.000000421 13 6 0.000000321 0.000000424 0.000000131 14 6 -0.000000053 0.000000983 -0.000000119 15 6 -0.000000580 0.000001206 -0.000000417 16 6 -0.000000345 0.000000733 -0.000000262 17 6 -0.000000645 0.000000507 -0.000000383 18 6 -0.000000795 -0.000000029 -0.000000360 19 6 -0.000002097 -0.000002536 -0.000000905 20 6 -0.000001096 -0.000000679 -0.000000531 21 6 -0.000001209 -0.000000876 -0.000000585 22 6 -0.000001517 -0.000001501 -0.000000667 23 6 -0.000001700 -0.000001947 -0.000000736 24 6 -0.000001646 -0.000001717 -0.000000732 25 6 -0.000001351 -0.000001088 -0.000000612 26 6 0.000000613 0.000000723 0.000000259 27 6 0.000000443 0.000000445 0.000000208 28 6 0.000000712 0.000000721 0.000000319 29 6 0.000001137 0.000001271 0.000000493 30 6 0.000001307 0.000001538 0.000000578 31 6 0.000001049 0.000001263 0.000000451 32 1 0.000001717 -0.000001583 0.000001068 33 1 0.000002010 0.000000499 0.000001033 34 1 -0.000000286 -0.000000284 -0.000000126 35 1 0.000000258 0.000001426 0.000000009 36 1 -0.000000731 0.000000540 -0.000000455 37 1 -0.000001007 -0.000000577 -0.000000491 38 1 -0.000001579 -0.000001664 -0.000000689 39 1 -0.000001822 -0.000002041 -0.000000796 40 1 -0.000001265 -0.000000935 -0.000000597 41 1 0.000000119 0.000000020 0.000000061 42 1 0.000001337 0.000001468 0.000000581 43 1 0.000001651 0.000001960 0.000000707 44 1 0.000001061 0.000000632 0.000000510 45 1 0.000000602 -0.000000128 0.000000343 46 1 -0.000000868 0.000000753 -0.000000535 47 1 -0.000000845 0.000001583 -0.000000597 48 1 -0.000000397 0.000001428 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= -3.55D-11 DEPred=-1.58D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00219 0.00250 0.00345 0.00683 Eigenvalues --- 0.00854 0.01136 0.01375 0.01698 0.01744 Eigenvalues --- 0.01835 0.01875 0.01954 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02243 0.02256 0.02268 0.02281 0.02290 Eigenvalues --- 0.02304 0.02317 0.02317 0.02334 0.02429 Eigenvalues --- 0.02513 0.02615 0.02763 0.03753 0.04620 Eigenvalues --- 0.04822 0.05009 0.05364 0.05476 0.05589 Eigenvalues --- 0.05703 0.05990 0.06473 0.06746 0.07188 Eigenvalues --- 0.07662 0.08174 0.08304 0.09542 0.12786 Eigenvalues --- 0.14906 0.15580 0.15846 0.15921 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16029 0.16105 0.16200 0.16813 0.17245 Eigenvalues --- 0.19106 0.19537 0.20889 0.22047 0.22285 Eigenvalues --- 0.22843 0.22971 0.23107 0.23791 0.24287 Eigenvalues --- 0.24423 0.24629 0.24901 0.25006 0.25012 Eigenvalues --- 0.25646 0.25712 0.25949 0.26334 0.27892 Eigenvalues --- 0.29609 0.29800 0.30637 0.31208 0.32187 Eigenvalues --- 0.33628 0.34623 0.34743 0.34994 0.35044 Eigenvalues --- 0.35129 0.35189 0.35427 0.35853 0.35952 Eigenvalues --- 0.35992 0.36017 0.36029 0.36042 0.36201 Eigenvalues --- 0.36498 0.36509 0.36588 0.37211 0.38507 Eigenvalues --- 0.39228 0.40779 0.41769 0.42666 0.42928 Eigenvalues --- 0.43549 0.44290 0.46138 0.46481 0.47146 Eigenvalues --- 0.47275 0.47627 0.48071 0.48187 0.48363 Eigenvalues --- 0.48852 0.50112 0.51115 0.52269 0.52848 Eigenvalues --- 0.53214 0.53691 0.54954 0.56235 0.61287 Eigenvalues --- 0.64315 0.69444 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.03413346D-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= 1.58160017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 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-0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.495962D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090857 6.694014 2 9 0 -1.723577 11.016838 3.033698 3 9 0 2.311097 9.211237 -0.086303 4 8 0 1.182473 8.320958 4.470134 5 7 0 1.081520 11.278829 4.989415 6 7 0 2.355143 11.067816 5.378252 7 7 0 2.183437 13.004717 4.225262 8 7 0 -0.474353 7.323285 6.509524 9 7 0 3.564412 4.010996 12.041777 10 6 0 2.971830 12.129541 4.897522 11 6 0 1.001209 12.430693 4.301015 12 6 0 0.044771 10.309820 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252287 8.309440 4.388232 15 6 0 -1.246118 7.079324 3.480129 16 6 0 -1.420541 7.885669 5.816483 17 6 0 -2.169500 7.369018 8.064578 18 6 0 -0.874053 7.026978 7.792590 19 6 0 2.813713 4.524053 11.323206 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191040 6.312002 10.084738 22 6 0 0.701843 5.700222 10.942725 23 6 0 1.886966 5.155113 10.439301 24 6 0 2.162963 5.231841 9.071945 25 6 0 1.260655 5.843291 8.221568 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216700 9.193200 1.985004 28 6 0 1.305873 9.653694 0.684416 29 6 0 0.399083 10.549147 0.148835 30 6 0 -0.633365 11.001696 0.958255 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028186 12.281072 5.043846 33 1 0 0.073622 12.798906 3.895185 34 1 0 1.028596 7.882521 5.322468 35 1 0 -2.084129 8.959714 4.117373 36 1 0 -2.727608 7.220882 8.972587 37 1 0 -1.093615 6.747520 10.489833 38 1 0 0.493928 5.647126 12.001435 39 1 0 3.079433 4.810877 8.684738 40 1 0 1.467118 5.898051 7.163138 41 1 0 1.944567 8.498213 2.371689 42 1 0 0.505975 10.884643 -0.871749 43 1 0 -1.366776 11.708192 0.598866 44 1 0 -0.910061 10.827564 5.197703 45 1 0 0.190128 9.913121 6.237514 46 1 0 -0.388004 6.452606 3.714429 47 1 0 -2.155296 6.497313 3.620376 48 1 0 -1.183244 7.378020 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831677 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378441 3.429582 5.616913 3.004804 0.000000 6 N 6.182099 4.704836 5.771498 3.121707 1.348271 7 N 7.489334 4.542713 5.744248 4.795779 2.185598 8 N 2.551627 5.223433 7.404596 2.810611 4.514178 9 N 9.329667 12.577366 13.255325 9.032119 10.426982 10 C 7.350239 5.172889 5.813052 4.229629 2.074951 11 C 6.307631 3.321074 5.597255 4.117205 1.344296 12 C 3.965827 2.911060 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753690 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296264 17 C 1.712975 6.230184 9.481898 5.006190 5.942422 18 C 2.538971 6.267992 8.774573 4.116114 5.455300 19 C 8.173559 11.465566 12.345008 8.002626 9.420425 20 C 3.976234 7.543410 9.508922 4.793166 6.229243 21 C 4.690851 8.614018 10.868134 6.119331 7.228493 22 C 6.061819 9.833706 11.685735 6.999549 8.167430 23 C 6.750436 10.111320 11.288064 6.793367 8.237106 24 C 6.282526 9.221269 9.986544 5.628558 7.375814 25 C 4.970172 7.911082 9.025920 4.496466 6.326451 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731217 3.612043 2.345440 4.924648 4.942607 30 C 6.820054 2.344409 3.600930 4.776706 4.389520 31 C 5.518313 1.357313 4.053500 3.666055 3.355978 32 H 8.263878 6.222681 6.220186 4.910166 3.112923 33 H 6.232680 2.673546 5.807746 4.648885 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119534 10.555262 6.063908 6.844126 37 H 4.413466 8.614980 11.380537 6.625184 7.451079 38 H 6.757563 10.685104 12.732573 8.021469 9.012757 39 H 7.105232 9.670424 9.843002 5.803620 7.712423 40 H 4.909899 7.309910 8.015229 3.633699 5.816058 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498988 2.583733 5.963711 5.902531 43 H 7.251837 2.556107 4.497887 5.740971 5.045337 44 H 3.700205 2.319601 6.396021 3.345315 2.052662 45 H 3.617018 3.891644 6.706849 2.577472 2.053653 46 H 4.227989 4.804099 5.416711 2.555040 5.203607 47 H 3.541524 4.577847 6.407302 3.897240 5.934151 48 H 4.647026 3.727069 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675356 0.000000 9 N 9.780777 11.995500 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830619 0.000000 11 C 2.202501 1.316399 5.756771 11.720951 2.080831 12 C 2.435732 3.585620 3.288215 9.919187 3.463119 13 C 3.210724 4.413598 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135661 10.288714 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431939 8.090087 2.300827 7.744170 7.689349 18 C 5.708336 7.603120 1.376160 6.844831 7.014868 19 C 8.852887 11.076991 6.466732 1.158931 9.957805 20 C 6.183379 8.269089 2.455416 5.378751 7.478789 21 C 7.159038 9.206739 3.726274 4.819549 8.411582 22 C 7.906189 10.033697 4.865289 3.500815 9.112270 23 C 7.797016 10.015911 5.071484 2.586650 8.973901 24 C 6.909334 9.160151 4.230317 3.503487 8.102983 25 C 6.047976 8.252758 2.851620 4.822716 7.313983 26 C 3.660009 4.168026 4.416994 11.331585 4.287132 27 C 4.040343 4.525594 5.179529 11.554465 4.492810 28 C 5.013263 4.953491 6.521648 12.881409 5.162896 29 C 5.607315 5.082421 7.185224 13.935881 5.627316 30 C 5.335909 4.756028 6.661275 13.759930 5.457773 31 C 4.413719 4.287570 5.338181 12.519258 4.809557 32 H 2.093536 2.144024 6.855708 10.843445 1.077154 33 H 3.225135 2.145373 6.092411 12.481183 3.138843 34 H 3.450933 5.364179 1.995171 8.158933 4.689767 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317957 8.950319 3.339809 7.701481 8.554804 37 H 7.529087 9.441210 4.069134 5.620882 8.761731 38 H 8.758685 10.837780 5.823072 3.479429 9.931127 39 H 7.113841 9.371700 4.865506 3.484928 8.241203 40 H 5.540837 7.723272 2.495559 5.635666 6.799165 41 H 3.976286 4.878665 4.934907 10.782839 4.541105 42 H 6.520390 5.769585 8.253939 14.945240 6.396459 43 H 6.091411 5.237914 7.413481 14.645943 6.122048 44 H 3.279005 3.905812 3.767053 10.645556 4.105402 45 H 2.599795 4.192899 2.687523 8.939258 3.800784 46 H 5.620794 7.057154 2.928838 9.535605 6.701924 47 H 6.657603 7.844540 3.443105 10.479352 7.722727 48 H 5.898798 6.796931 4.135810 11.232174 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059628 4.642817 4.775274 3.903996 4.685480 18 C 6.701330 4.261535 4.243358 3.657515 4.328798 19 C 10.728993 8.843299 8.894510 8.885684 9.193775 20 C 7.539328 5.241582 5.256565 4.914256 5.440702 21 C 8.503604 6.289242 6.503703 6.129125 6.732223 22 C 9.460505 7.365737 7.566227 7.320383 7.834973 23 C 9.560187 7.552855 7.595951 7.511333 7.870761 24 C 8.714064 6.707603 6.562480 6.562980 6.804662 25 C 7.670196 5.508689 5.308919 5.204924 5.503902 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986440 3.631132 2.524537 3.557026 3.573422 28 C 4.569938 4.767812 3.792909 4.697815 4.577779 29 C 4.598192 5.104470 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832046 4.404096 4.703225 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681034 4.707063 5.884523 34 H 4.661543 2.620550 1.920116 2.501497 3.035402 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929047 5.585199 5.825823 4.937392 5.690513 37 H 8.659573 6.449444 6.798032 6.300341 7.019209 38 H 10.274755 8.229347 8.528017 8.252154 8.814284 39 H 9.033141 7.165592 6.900381 7.033043 7.137520 40 H 7.147323 5.020267 4.586433 4.572752 4.724575 41 H 4.480694 3.884816 2.719075 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040624 43 H 4.453681 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667079 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277352 6.743691 27 C 4.831656 7.194109 6.541546 10.561884 7.379019 28 C 6.074319 8.471408 7.885294 11.906749 8.755039 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909769 12.699387 9.051039 31 C 4.495733 6.774631 6.558644 11.440328 7.717162 32 H 7.043093 8.465483 7.693702 10.053689 7.990199 33 H 5.483047 7.204104 7.028727 11.452370 8.019249 34 H 2.498466 4.243898 3.233193 7.104563 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725004 2.720556 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755354 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968737 9.584197 13.946315 10.596233 43 H 6.468238 8.672350 8.596872 13.568339 9.808872 44 H 3.049299 4.665480 4.602085 9.545813 5.747067 45 H 2.623373 3.921539 3.446820 7.860631 4.308936 46 H 2.745621 4.789294 4.146993 8.477252 5.020539 47 H 2.700053 4.528907 4.396533 9.376481 5.559689 48 H 3.427317 5.715041 5.377687 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911971 6.700164 27 C 8.711413 9.628433 9.393111 8.173892 7.079446 28 C 10.088296 11.010345 10.757913 9.520401 8.445702 29 C 10.817754 11.836883 11.713372 10.535982 9.383838 30 C 10.270422 11.383235 11.420370 10.341308 9.107809 31 C 8.912946 10.044792 10.136569 9.106834 7.846116 32 H 8.879317 9.442930 9.191032 8.330444 7.694295 33 H 8.969980 10.022664 10.224541 9.403438 8.276909 34 H 5.160742 6.037921 5.861530 4.729849 3.552055 35 H 6.797324 8.060481 8.379222 7.515492 6.143622 36 H 2.914981 4.237331 5.264308 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296473 9.101416 8.733041 7.457232 6.460451 42 H 11.892833 12.903425 12.754392 11.557544 10.424643 43 H 10.976474 12.139617 12.262294 11.233666 9.970258 44 H 6.692564 7.867220 8.214282 7.467620 6.220832 45 H 5.283416 6.336354 6.570610 5.817255 4.652528 46 H 6.374904 7.348613 7.216847 6.058109 4.837732 47 H 6.758744 7.900341 8.039846 7.068832 5.767793 48 H 7.786845 8.873841 8.856170 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772238 6.334909 6.329211 33 H 3.348083 4.237515 4.660455 4.382063 3.515018 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105489 37 H 8.309215 9.146093 10.504742 11.118307 10.448006 38 H 10.029804 10.650161 12.032738 12.826650 12.324530 39 H 8.139333 8.219547 9.518589 10.628907 10.574008 40 H 5.883827 6.142783 7.490306 8.483740 8.304204 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359490 3.616191 4.721987 5.487679 5.324558 47 H 3.997925 4.616558 5.528318 5.915557 5.449095 48 H 2.664475 3.042592 3.799993 4.217543 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331268 5.207682 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756326 9.310279 8.046195 5.279224 5.197183 37 H 9.072856 9.301174 9.026134 5.700322 6.817856 38 H 10.971861 10.242474 10.818313 7.063390 8.931857 39 H 9.411377 8.364213 9.786895 4.994576 8.045871 40 H 7.099425 7.196765 7.761646 2.741986 5.591227 41 H 3.357700 5.078574 4.931271 3.150424 4.414838 42 H 3.376614 7.024973 5.155093 6.903201 5.941829 43 H 2.128704 7.013676 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559369 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252112 46 H 4.351667 7.432436 6.365634 2.576277 3.053653 47 H 4.501211 8.585662 6.689819 3.866922 2.513064 48 H 3.200022 7.616003 5.753001 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693498 2.452774 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843061 10.147170 7.398578 5.472365 42 H 10.990457 12.196721 13.897863 11.612052 9.505225 43 H 9.597240 11.068609 13.046736 11.520549 9.212945 44 H 5.528236 6.684841 8.665963 8.017232 5.814982 45 H 4.820992 5.454470 7.177311 6.353730 4.313731 46 H 5.806223 6.818428 8.372639 6.278723 3.955073 47 H 5.431138 6.955516 8.830819 7.476243 5.102172 48 H 6.719080 8.079682 9.865095 7.988509 5.618479 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380584 6.440123 6.187561 4.648968 4.321500 47 H 4.729873 6.819840 6.074911 4.773850 4.900834 48 H 3.322963 5.107480 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246288693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848017922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3140 1779. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 0.000001132 -0.000000241 2 9 0.000001273 0.000001519 0.000000504 3 9 0.000000569 0.000000437 0.000000220 4 8 -0.000000023 -0.000000150 -0.000000042 5 7 0.000001095 -0.000000100 0.000000594 6 7 0.000001331 -0.000000975 0.000000800 7 7 0.000001938 -0.000000664 0.000001206 8 7 -0.000000450 0.000000059 -0.000000285 9 7 -0.000002227 -0.000003139 -0.000000877 10 6 0.000001694 -0.000000975 0.000000932 11 6 0.000001917 0.000000073 0.000000950 12 6 0.000000755 0.000000126 0.000000422 13 6 0.000000317 0.000000445 0.000000105 14 6 -0.000000013 0.000000982 -0.000000103 15 6 -0.000000590 0.000001211 -0.000000426 16 6 -0.000000572 0.000000853 -0.000000378 17 6 -0.000000545 0.000000484 -0.000000469 18 6 -0.000000868 -0.000000084 -0.000000080 19 6 -0.000002262 -0.000002426 -0.000001054 20 6 -0.000001083 -0.000000664 -0.000000604 21 6 -0.000001200 -0.000000888 -0.000000674 22 6 -0.000001513 -0.000001531 -0.000000686 23 6 -0.000001631 -0.000001979 -0.000000730 24 6 -0.000001664 -0.000001677 -0.000000704 25 6 -0.000001386 -0.000001070 -0.000000512 26 6 0.000000594 0.000000761 0.000000212 27 6 0.000000417 0.000000443 0.000000246 28 6 0.000000698 0.000000721 0.000000341 29 6 0.000001128 0.000001283 0.000000480 30 6 0.000001293 0.000001530 0.000000636 31 6 0.000001063 0.000001251 0.000000455 32 1 0.000001725 -0.000001596 0.000001075 33 1 0.000002073 0.000000464 0.000001067 34 1 -0.000000284 -0.000000298 -0.000000098 35 1 0.000000264 0.000001420 0.000000017 36 1 -0.000000721 0.000000538 -0.000000477 37 1 -0.000001021 -0.000000610 -0.000000483 38 1 -0.000001595 -0.000001690 -0.000000695 39 1 -0.000001825 -0.000002004 -0.000000785 40 1 -0.000001237 -0.000000915 -0.000000607 41 1 0.000000119 0.000000018 0.000000056 42 1 0.000001339 0.000001467 0.000000573 43 1 0.000001659 0.000001958 0.000000704 44 1 0.000001079 0.000000631 0.000000511 45 1 0.000000618 -0.000000132 0.000000365 46 1 -0.000000858 0.000000750 -0.000000533 47 1 -0.000000845 0.000001581 -0.000000593 48 1 -0.000000395 0.000001427 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000051 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 Trust test= 0.00D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00176 0.00259 0.00352 0.00696 Eigenvalues --- 0.00858 0.01144 0.01382 0.01696 0.01757 Eigenvalues --- 0.01838 0.01879 0.01955 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02246 0.02256 0.02268 0.02281 0.02291 Eigenvalues --- 0.02304 0.02317 0.02320 0.02334 0.02428 Eigenvalues --- 0.02512 0.02615 0.02765 0.03760 0.04619 Eigenvalues --- 0.04926 0.05009 0.05373 0.05495 0.05592 Eigenvalues --- 0.05703 0.05993 0.06484 0.06749 0.07237 Eigenvalues --- 0.07649 0.08186 0.08312 0.09545 0.12793 Eigenvalues --- 0.15030 0.15593 0.15848 0.15921 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16012 Eigenvalues --- 0.16029 0.16106 0.16209 0.16842 0.17249 Eigenvalues --- 0.19132 0.19547 0.21049 0.22046 0.22301 Eigenvalues --- 0.22810 0.23032 0.23101 0.23827 0.24279 Eigenvalues --- 0.24471 0.24636 0.24918 0.25006 0.25018 Eigenvalues --- 0.25683 0.25741 0.25957 0.26289 0.27906 Eigenvalues --- 0.29620 0.29800 0.30651 0.31192 0.32196 Eigenvalues --- 0.33623 0.34621 0.34747 0.34994 0.35044 Eigenvalues --- 0.35128 0.35188 0.35429 0.35855 0.35952 Eigenvalues --- 0.35993 0.36017 0.36030 0.36044 0.36204 Eigenvalues --- 0.36498 0.36513 0.36594 0.37234 0.38588 Eigenvalues --- 0.39237 0.40796 0.41758 0.42689 0.42927 Eigenvalues --- 0.43567 0.44297 0.46143 0.46651 0.47240 Eigenvalues --- 0.47305 0.47643 0.48089 0.48192 0.48361 Eigenvalues --- 0.48864 0.50160 0.51123 0.52433 0.52856 Eigenvalues --- 0.53315 0.53693 0.54925 0.56232 0.61284 Eigenvalues --- 0.64288 0.69494 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.68776180D-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= 1.37539770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88238 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 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0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00002 -0.00002 3.13455 D3 0.00570 0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 0.00000 0.00000 -0.00001 -0.00001 -3.11532 D5 1.20135 0.00000 0.00000 -0.00002 -0.00002 1.20133 D6 -0.89672 -0.00000 0.00000 -0.00002 -0.00002 -0.89674 D7 -2.97702 0.00000 0.00000 -0.00002 -0.00002 -2.97704 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -1.01508 D48 0.07562 0.00000 0.00000 0.00000 0.00000 0.07562 D49 -3.07067 0.00000 0.00000 0.00000 0.00000 -3.07067 D50 2.16634 -0.00000 0.00000 0.00000 0.00000 2.16634 D51 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D52 -2.01397 0.00000 0.00000 0.00000 0.00000 -2.01396 D53 1.12293 0.00000 0.00000 0.00000 0.00000 1.12293 D54 1.01671 0.00000 0.00000 -0.00001 -0.00001 1.01670 D55 3.11232 0.00000 0.00000 -0.00001 -0.00001 3.11232 D56 -1.07348 0.00000 0.00000 -0.00001 -0.00001 -1.07349 D57 -1.10932 -0.00000 0.00000 -0.00001 -0.00001 -1.10934 D58 0.98629 -0.00000 0.00000 -0.00001 -0.00001 0.98628 D59 3.08367 -0.00000 0.00000 -0.00001 -0.00001 3.08366 D60 3.09220 0.00000 0.00000 -0.00001 -0.00001 3.09219 D61 -1.09537 0.00000 0.00000 -0.00001 -0.00001 -1.09538 D62 1.00201 0.00000 0.00000 -0.00001 -0.00001 1.00200 D63 2.29729 0.00000 0.00000 0.00006 0.00006 2.29735 D64 -0.85196 0.00000 0.00000 0.00005 0.00005 -0.85191 D65 -1.84659 0.00000 0.00000 0.00007 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0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000540 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-4.514169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900821 8.090803 6.694000 2 9 0 -1.723550 11.016873 3.033725 3 9 0 2.311049 9.211199 -0.086330 4 8 0 1.182459 8.320926 4.470117 5 7 0 1.081566 11.278802 4.989404 6 7 0 2.355193 11.067759 5.378208 7 7 0 2.183495 13.004681 4.225252 8 7 0 -0.474358 7.323308 6.509536 9 7 0 3.564442 4.011083 12.041803 10 6 0 2.971888 12.129480 4.897479 11 6 0 1.001258 12.430677 4.301025 12 6 0 0.044804 10.309809 5.235370 13 6 0 0.064245 9.133165 4.230339 14 6 0 -1.252302 8.309457 4.388241 15 6 0 -1.246169 7.079349 3.480126 16 6 0 -1.420551 7.885675 5.816489 17 6 0 -2.169530 7.368963 8.064563 18 6 0 -0.874069 7.026966 7.792591 19 6 0 2.813734 4.524121 11.323228 20 6 0 0.071472 6.388581 8.713493 21 6 0 -0.191118 6.311877 10.084723 22 6 0 0.701774 5.700118 10.942714 23 6 0 1.886977 5.155158 10.439317 24 6 0 2.163042 5.232012 9.071982 25 6 0 1.260724 5.843440 8.221601 26 6 0 0.183181 9.635526 2.803987 27 6 0 1.216675 9.193176 1.984990 28 6 0 1.305844 9.653674 0.684403 29 6 0 0.399067 10.549150 0.148836 30 6 0 -0.633361 11.001717 0.958269 31 6 0 -0.719148 10.539133 2.255753 32 1 0 4.028251 12.280990 5.043779 33 1 0 0.073669 12.798913 3.895223 34 1 0 1.028587 7.882503 5.322459 35 1 0 -2.084134 8.959750 4.117396 36 1 0 -2.727648 7.220805 8.972562 37 1 0 -1.093760 6.747272 10.489802 38 1 0 0.493803 5.646922 12.001409 39 1 0 3.079572 4.811163 8.684794 40 1 0 1.467242 5.898295 7.163186 41 1 0 1.944532 8.498172 2.371663 42 1 0 0.505955 10.884648 -0.871748 43 1 0 -1.366761 11.708230 0.598891 44 1 0 -0.910020 10.827570 5.197719 45 1 0 0.190168 9.913106 6.237514 46 1 0 -0.388059 6.452616 3.714402 47 1 0 -2.155353 6.497350 3.620385 48 1 0 -1.183313 7.378054 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831714 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655296 4.216188 4.777815 0.000000 5 N 5.378511 3.429572 5.616911 3.004808 0.000000 6 N 6.182173 4.704821 5.771476 3.121703 1.348271 7 N 7.489405 4.542700 5.744260 4.795790 2.185598 8 N 2.551627 5.223425 7.404598 2.810607 4.514159 9 N 9.329670 12.577338 13.255331 9.032110 10.426924 10 C 7.350314 5.172873 5.813039 4.229631 2.074951 11 C 6.307698 3.321065 5.597274 4.117218 1.344296 12 C 3.965892 2.911058 5.887555 2.415684 1.440250 13 C 3.993465 2.859450 4.867016 1.402722 2.492966 14 C 2.842877 3.063803 5.790716 2.436164 3.824310 15 C 3.753651 3.991399 5.469753 2.901694 5.033059 16 C 1.733004 4.199998 7.108102 2.962738 4.296273 17 C 1.712975 6.230207 9.481902 5.006206 5.942480 18 C 2.538971 6.267997 8.774579 4.116123 5.455316 19 C 8.173562 11.465542 12.345015 8.002619 9.420374 20 C 3.976235 7.543405 9.508930 4.793170 6.229236 21 C 4.690850 8.614053 10.868175 6.119378 7.228578 22 C 6.061819 9.833728 11.685772 6.999586 8.167488 23 C 6.750439 10.111301 11.288071 6.793363 8.237066 24 C 6.282531 9.221213 9.986517 5.628507 7.375683 25 C 4.970177 7.911028 9.025890 4.496409 6.326322 26 C 5.198984 2.365697 3.614112 2.345787 2.878107 27 C 6.351675 3.615334 2.342722 2.633980 3.659863 28 C 7.500257 4.068765 1.341734 4.015355 4.606992 29 C 7.731229 3.612042 2.345441 4.924648 4.942600 30 C 6.820073 2.344409 3.600931 4.776706 4.389510 31 C 5.518337 1.357313 4.053500 3.666055 3.355969 32 H 8.263954 6.222662 6.220162 4.910166 3.112923 33 H 6.232739 2.673545 5.807782 4.648902 2.126929 34 H 4.167105 4.757819 5.715342 0.970761 3.413001 35 H 2.839178 2.352896 6.087050 3.347109 4.019957 36 H 2.445145 7.119560 10.555267 6.063927 6.844194 37 H 4.413463 8.615057 11.380607 6.625266 7.451253 38 H 6.757560 10.685148 12.732631 8.021527 9.012866 39 H 7.105238 9.670337 9.842945 5.803532 7.712217 40 H 4.909909 7.309819 8.015162 3.633574 5.815834 41 H 6.505842 4.498556 2.585435 2.239571 3.915250 42 H 8.755125 4.498987 2.583734 5.963711 5.902524 43 H 7.251859 2.556108 4.497887 5.740971 5.045326 44 H 3.700275 2.319599 6.396024 3.345315 2.052661 45 H 3.617095 3.891643 6.706848 2.577474 2.053654 46 H 4.227958 4.804092 5.416690 2.555036 5.203604 47 H 3.541458 4.577850 6.407297 3.897237 5.934150 48 H 4.646987 3.727061 4.682897 3.259819 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827751 6.675339 0.000000 9 N 9.780719 11.995428 7.608464 0.000000 10 C 1.318584 1.356256 6.129815 10.830552 0.000000 11 C 2.202501 1.316399 5.756752 11.720884 2.080831 12 C 2.435731 3.585620 3.288194 9.919140 3.463119 13 C 3.210717 4.413603 2.959800 9.975273 4.228164 14 C 4.647826 5.820344 2.465274 10.012695 5.718014 15 C 5.699118 6.886754 3.135687 10.288758 6.730879 16 C 4.957216 6.459521 1.300712 8.866632 6.176405 17 C 6.432007 8.090146 2.300826 7.744174 7.689417 18 C 5.708361 7.603137 1.376161 6.844833 7.014892 19 C 8.852837 11.076930 6.466733 1.158931 9.957749 20 C 6.183382 8.269083 2.455417 5.378753 7.478790 21 C 7.159148 9.206836 3.726283 4.819548 8.411696 22 C 7.906270 10.033766 4.865296 3.500815 9.112354 23 C 7.796981 10.015865 5.071485 2.586650 8.973861 24 C 6.909185 9.160000 4.230311 3.503487 8.102825 25 C 6.047831 8.252617 2.851611 4.822717 7.313835 26 C 3.659992 4.168028 4.416990 11.331572 4.287120 27 C 4.040323 4.525603 5.179528 11.554462 4.492799 28 C 5.013240 4.953497 6.521649 12.881407 5.162880 29 C 5.607291 5.082419 7.185223 13.935874 5.627296 30 C 5.335886 4.756019 6.661271 13.759914 5.457751 31 C 4.413700 4.287562 5.338176 12.519240 4.809539 32 H 2.093536 2.144024 6.855694 10.843377 1.077154 33 H 3.225135 2.145373 6.092390 12.481115 3.138843 34 H 3.450920 5.364176 1.995168 8.158924 4.689759 35 H 5.073556 5.880966 3.315366 10.917506 6.018229 36 H 7.318040 8.950391 3.339808 7.701490 8.554888 37 H 7.529294 9.441406 4.069151 5.620879 8.761948 38 H 8.758827 10.837911 5.823082 3.479429 9.931279 39 H 7.113595 9.371458 4.865495 3.484930 8.240942 40 H 5.540574 7.723031 2.495543 5.635665 6.798901 41 H 3.976271 4.878680 4.934908 10.782842 4.541102 42 H 6.520365 5.769583 8.253938 14.945234 6.396437 43 H 6.091389 5.237900 7.413477 14.645923 6.122024 44 H 3.279006 3.905809 3.767030 10.645505 4.105402 45 H 2.599801 4.192898 2.687498 8.939204 3.800787 46 H 5.620785 7.057153 2.928877 9.535667 6.701917 47 H 6.657598 7.844541 3.443129 10.479401 7.722724 48 H 5.898791 6.796934 4.135835 11.232224 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428787 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861871 3.896585 2.549150 1.529012 0.000000 16 C 5.368318 2.891607 2.505339 1.499263 2.477733 17 C 7.059679 4.642864 4.775294 3.903995 4.685460 18 C 6.701342 4.261546 4.243365 3.657519 4.328805 19 C 10.728935 8.843256 8.894496 8.885689 9.193816 20 C 7.539317 5.241573 5.256564 4.914260 5.440723 21 C 8.503684 6.289305 6.503745 6.129139 6.732224 22 C 9.460558 7.365776 7.566257 7.320395 7.834985 23 C 9.560142 7.552821 7.595940 7.511338 7.870798 24 C 8.713929 6.707500 6.562428 6.562978 6.804721 25 C 7.670068 5.508584 5.308863 5.204919 5.503959 26 C 3.274637 2.526941 1.516902 2.515737 3.005703 27 C 3.986457 3.631132 2.524537 3.557024 3.573416 28 C 4.569954 4.767812 3.792909 4.697813 4.577771 29 C 4.598201 5.104470 4.333103 5.071074 5.083681 30 C 3.985966 4.385457 3.832047 4.404096 4.703219 31 C 3.274275 3.084530 2.547438 3.131008 3.707688 32 H 3.120380 4.448607 5.126776 6.639807 7.571102 33 H 1.077356 2.827094 3.681046 4.707067 5.884530 34 H 4.661541 2.620540 1.920114 2.501501 3.035418 35 H 4.647656 2.757699 2.158324 1.090038 2.155042 36 H 7.929109 5.585253 5.825845 4.937389 5.690487 37 H 8.659743 6.449578 6.798113 6.300365 7.019192 38 H 10.274861 8.229424 8.528068 8.252170 8.814285 39 H 9.032930 7.165435 6.900295 7.033034 7.137596 40 H 7.147106 5.020086 4.586325 4.572739 4.724661 41 H 4.480714 3.884818 2.719075 3.784434 3.663649 42 H 5.421541 6.151421 5.412401 6.114781 6.040616 43 H 4.453677 5.044307 4.676126 5.091555 5.453678 44 H 2.650849 1.086822 2.180831 2.667078 4.136700 45 H 3.278113 1.087565 2.157063 2.841166 4.206713 46 H 6.165350 4.168771 2.766968 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165372 1.088582 48 H 5.812257 4.236028 2.803396 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222837 1.367169 0.000000 19 C 7.717085 6.598860 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219826 0.000000 21 C 4.712342 3.018707 2.496326 3.709326 1.398252 22 C 5.963146 4.394677 3.763919 2.447067 2.416752 23 C 6.306030 5.195733 4.258193 1.427720 2.792107 24 C 5.521078 4.934839 3.752699 2.447982 2.416781 25 C 4.140595 3.757463 2.478331 3.711137 1.397661 26 C 3.835245 6.192432 5.727873 10.277341 6.743692 27 C 4.831656 7.194119 6.541552 10.561883 7.379024 28 C 6.074319 8.471416 7.885300 11.906748 8.755044 29 C 6.521303 8.908985 8.511970 12.922795 9.527381 30 C 5.825091 8.127492 7.909775 12.699374 9.051039 31 C 4.495736 6.774648 6.558650 11.440312 7.717161 32 H 7.043104 8.465556 7.693730 10.053634 7.990205 33 H 5.483052 7.204144 7.028731 11.452310 8.019232 34 H 2.498470 4.243915 3.233202 7.104556 3.827138 35 H 2.116812 4.256527 4.325155 9.776908 5.690488 36 H 3.480137 1.076062 2.205824 6.595806 2.931687 37 H 4.821059 2.724989 2.720558 4.572254 2.154460 38 H 6.850548 5.055445 4.635704 2.665087 3.396883 39 H 6.158808 5.871976 4.619209 2.667282 3.396724 40 H 3.755346 4.025104 2.674283 4.583377 2.142896 41 H 4.854457 7.114051 6.284537 9.832553 6.941003 42 H 7.578771 9.968746 9.584202 13.946310 10.596236 43 H 6.468241 8.672366 8.596877 13.568322 9.808871 44 H 3.049305 4.665524 4.602091 9.545767 5.747053 45 H 2.623386 3.921600 3.446834 7.860582 4.308925 46 H 2.745626 4.789282 4.147012 8.477311 5.020575 47 H 2.700046 4.528866 4.396530 9.376526 5.559705 48 H 3.427316 5.715021 5.377696 10.154646 6.478382 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408008 2.781623 2.405035 1.382451 0.000000 26 C 8.012232 9.055123 9.015259 7.911924 6.700116 27 C 8.711455 9.628469 9.393112 8.173854 7.079406 28 C 10.088336 11.010380 10.757914 9.520366 8.445666 29 C 10.817793 11.836915 11.713370 10.535943 9.383799 30 C 10.270460 11.383264 11.420361 10.341263 9.107764 31 C 8.912984 10.044819 10.136558 9.106785 7.846067 32 H 8.879443 9.443027 9.190994 8.330277 7.694141 33 H 8.970042 10.022701 10.224493 9.403314 8.276790 34 H 5.160786 6.037954 5.861526 4.729801 3.551998 35 H 6.797332 8.060487 8.379220 7.515481 6.143611 36 H 2.914968 4.237325 5.264317 5.280533 4.285812 37 H 1.080935 2.127346 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138124 1.079769 41 H 8.296516 9.101454 8.733046 7.457199 6.460415 42 H 11.892871 12.903457 12.754390 11.557508 10.424607 43 H 10.976510 12.139643 12.262282 11.233618 9.970213 44 H 6.692616 7.867249 8.214244 7.467522 6.220734 45 H 5.283488 6.336396 6.570569 5.817137 4.652405 46 H 6.374918 7.348638 7.216902 6.058189 4.837811 47 H 6.758719 7.900333 8.039885 7.068912 5.767873 48 H 7.786853 8.873859 8.856211 7.736235 6.466050 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176843 5.176460 5.772214 6.334880 6.329183 33 H 3.348105 4.237546 4.660488 4.382093 3.515039 34 H 3.182845 3.590535 4.972472 5.854372 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235684 8.262814 9.533179 9.935410 9.105505 37 H 8.309292 9.146167 10.504814 11.118380 10.448080 38 H 10.029856 10.650217 12.032793 12.826703 12.324580 39 H 8.139254 8.219477 9.518524 10.628837 10.573932 40 H 5.883734 6.142698 7.490231 8.483664 8.304122 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185177 5.163149 5.223260 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359477 3.616173 4.721967 5.487660 5.324544 47 H 3.997924 4.616554 5.528314 5.915556 5.449096 48 H 2.664474 3.042593 3.799991 4.217537 3.951576 31 32 33 34 35 31 C 0.000000 32 H 5.774509 0.000000 33 H 2.902245 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797026 7.017839 4.409609 3.507373 0.000000 36 H 7.756345 9.310369 8.046244 5.279242 5.197179 37 H 9.072932 9.301408 9.026279 5.700398 6.817877 38 H 10.971909 10.242646 10.818398 7.063441 8.931867 39 H 9.411296 8.363929 9.786705 4.994494 8.045854 40 H 7.099337 7.196489 7.761453 2.741856 5.591209 41 H 3.357700 5.078563 4.931302 3.150428 4.414837 42 H 3.376613 7.024941 5.155123 6.903203 5.941830 43 H 2.128704 7.013646 3.759020 6.533450 4.522018 44 H 2.962228 5.150014 2.559362 3.528055 2.456500 45 H 4.131971 4.665057 3.718573 2.379836 3.252113 46 H 4.351655 7.432427 6.365640 2.576297 3.053653 47 H 4.501213 8.585656 6.689826 3.866934 2.513067 48 H 3.200016 7.615997 5.753010 3.671885 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.279439 0.000000 38 H 4.693482 2.452771 0.000000 39 H 6.293885 4.941990 4.287730 0.000000 40 H 4.756047 4.283207 4.941576 2.469161 0.000000 41 H 8.187356 8.843135 10.147228 7.398512 5.472280 42 H 10.990467 12.196793 13.897916 11.611986 9.505154 43 H 9.597258 11.068683 13.046784 11.520471 9.212865 44 H 5.528287 6.684962 8.666027 8.017087 5.814824 45 H 4.821060 5.454624 7.177395 6.353555 4.313525 46 H 5.806206 6.818421 8.372652 6.278824 3.955189 47 H 5.431087 6.955453 8.830788 7.476356 5.102303 48 H 6.719054 8.079674 9.865103 7.988584 5.618556 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643399 6.232710 4.704614 0.000000 45 H 4.474889 7.182285 6.118870 1.768567 0.000000 46 H 3.380566 6.440104 6.187548 4.648967 4.321508 47 H 4.729868 6.819839 6.074914 4.773850 4.900839 48 H 3.322969 5.107474 4.707061 4.427741 4.771779 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392844 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244922473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846651755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000031 -0.000032 0.000040 Rot= 1.000000 0.000001 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3019 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 495. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 0.000001252 -0.000000173 2 9 0.000001182 0.000001520 0.000000571 3 9 0.000000507 0.000000465 0.000000263 4 8 0.000000104 -0.000000160 0.000000095 5 7 0.000001006 -0.000000287 0.000000922 6 7 0.000001170 -0.000000788 0.000000674 7 7 0.000002411 -0.000000496 0.000001219 8 7 -0.000000669 0.000000133 -0.000000489 9 7 -0.000002544 -0.000002936 -0.000001158 10 6 0.000001624 -0.000000940 0.000000873 11 6 0.000001799 -0.000000368 0.000001010 12 6 0.000000981 0.000000110 0.000000324 13 6 0.000000135 0.000000677 0.000000205 14 6 0.000000148 0.000000985 -0.000000164 15 6 -0.000000612 0.000001202 -0.000000308 16 6 -0.000000315 0.000000516 0.000000019 17 6 -0.000000829 0.000000569 -0.000000375 18 6 -0.000000720 0.000000070 -0.000000733 19 6 -0.000001643 -0.000002846 -0.000000546 20 6 -0.000001093 -0.000000688 -0.000000378 21 6 -0.000001191 -0.000000902 -0.000000477 22 6 -0.000001563 -0.000001426 -0.000000751 23 6 -0.000001874 -0.000001854 -0.000000664 24 6 -0.000001737 -0.000001686 -0.000000879 25 6 -0.000001220 -0.000001169 -0.000000764 26 6 0.000000745 0.000000547 0.000000270 27 6 0.000000520 0.000000343 0.000000228 28 6 0.000000611 0.000000833 0.000000234 29 6 0.000001270 0.000001193 0.000000459 30 6 0.000001324 0.000001506 0.000000576 31 6 0.000000923 0.000001427 0.000000381 32 1 0.000001741 -0.000001573 0.000001077 33 1 0.000001943 0.000000634 0.000000964 34 1 -0.000000294 -0.000000307 -0.000000225 35 1 0.000000172 0.000001455 -0.000000018 36 1 -0.000000714 0.000000486 -0.000000398 37 1 -0.000001013 -0.000000513 -0.000000500 38 1 -0.000001549 -0.000001669 -0.000000661 39 1 -0.000001763 -0.000002087 -0.000000785 40 1 -0.000001299 -0.000000939 -0.000000584 41 1 0.000000109 0.000000065 0.000000102 42 1 0.000001345 0.000001457 0.000000611 43 1 0.000001623 0.000001974 0.000000721 44 1 0.000001004 0.000000664 0.000000497 45 1 0.000000622 -0.000000179 0.000000279 46 1 -0.000000895 0.000000763 -0.000000557 47 1 -0.000000858 0.000001572 -0.000000607 48 1 -0.000000340 0.000001392 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000001042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000073 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= -5.46D-12 DEPred=-4.51D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00211 0.00254 0.00342 0.00684 Eigenvalues --- 0.00848 0.01138 0.01370 0.01697 0.01746 Eigenvalues --- 0.01832 0.01872 0.01954 0.02113 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02240 Eigenvalues --- 0.02244 0.02256 0.02268 0.02281 0.02291 Eigenvalues --- 0.02305 0.02317 0.02319 0.02334 0.02428 Eigenvalues --- 0.02513 0.02615 0.02762 0.03754 0.04620 Eigenvalues --- 0.04833 0.05009 0.05371 0.05474 0.05588 Eigenvalues --- 0.05702 0.05995 0.06471 0.06745 0.07175 Eigenvalues --- 0.07654 0.08176 0.08291 0.09541 0.12780 Eigenvalues --- 0.14887 0.15565 0.15845 0.15919 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16011 Eigenvalues --- 0.16029 0.16109 0.16192 0.16819 0.17249 Eigenvalues --- 0.19088 0.19569 0.20941 0.22047 0.22274 Eigenvalues --- 0.22832 0.22962 0.23099 0.23810 0.24263 Eigenvalues --- 0.24437 0.24629 0.24897 0.25005 0.25012 Eigenvalues --- 0.25625 0.25706 0.25940 0.26339 0.27910 Eigenvalues --- 0.29589 0.29798 0.30638 0.31196 0.32186 Eigenvalues --- 0.33633 0.34595 0.34743 0.34994 0.35043 Eigenvalues --- 0.35130 0.35183 0.35428 0.35853 0.35952 Eigenvalues --- 0.35992 0.36019 0.36029 0.36041 0.36201 Eigenvalues --- 0.36496 0.36515 0.36577 0.37227 0.38539 Eigenvalues --- 0.39220 0.40779 0.41826 0.42670 0.42927 Eigenvalues --- 0.43539 0.44265 0.46138 0.46445 0.47156 Eigenvalues --- 0.47274 0.47632 0.48073 0.48162 0.48363 Eigenvalues --- 0.48845 0.50095 0.50990 0.52243 0.52857 Eigenvalues --- 0.53242 0.53690 0.54937 0.56222 0.61262 Eigenvalues --- 0.64332 0.69404 1.29224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.37370300D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43258 0.56742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 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1.89966 A37 1.89566 -0.00000 -0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20813 -0.00000 -0.00000 0.00000 -0.00000 2.20813 A48 2.11617 0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09698 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 0.00000 -0.00000 0.00000 -0.00000 2.09088 A55 2.10153 0.00000 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0.00001 0.00000 0.00002 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07665 -0.00000 -0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37884 -0.00000 -0.00001 -0.00001 -0.00001 -1.37886 D15 2.76645 -0.00000 -0.00001 -0.00001 -0.00001 2.76644 D16 0.71757 -0.00000 -0.00001 -0.00001 -0.00001 0.71756 D17 1.67711 -0.00000 -0.00001 -0.00001 -0.00002 1.67709 D18 -0.46078 -0.00000 -0.00001 -0.00001 -0.00002 -0.46080 D19 -2.50967 -0.00000 -0.00001 -0.00001 -0.00002 -2.50968 D20 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 -0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D25 3.13657 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00807 D80 3.11662 -0.00000 -0.00001 0.00000 -0.00001 3.11662 D81 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13667 D82 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D83 0.00505 0.00000 0.00000 -0.00000 0.00000 0.00505 D84 3.13941 -0.00000 0.00000 -0.00000 0.00000 3.13941 D85 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D87 -3.11947 0.00000 0.00000 -0.00000 0.00000 -3.11947 D88 0.01368 0.00000 0.00000 -0.00000 0.00000 0.01368 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D91 0.00637 0.00000 0.00000 -0.00000 0.00000 0.00637 D92 -3.13285 0.00000 0.00000 -0.00000 0.00000 -3.13285 D93 3.14064 0.00000 -0.00000 -0.00000 -0.00000 3.14064 D94 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D95 -0.00333 0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D96 3.14074 0.00000 -0.00000 -0.00000 -0.00000 3.14074 D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13371 0.00000 -0.00000 0.00000 -0.00000 -3.13371 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 -0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.933670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900801 8.090844 6.694012 2 9 0 -1.723567 11.016851 3.033706 3 9 0 2.311077 9.211217 -0.086314 4 8 0 1.182468 8.320950 4.470130 5 7 0 1.081538 11.278822 4.989410 6 7 0 2.355160 11.067798 5.378241 7 7 0 2.183464 13.004702 4.225253 8 7 0 -0.474356 7.323296 6.509530 9 7 0 3.564423 4.011022 12.041783 10 6 0 2.971853 12.129519 4.897508 11 6 0 1.001232 12.430686 4.301012 12 6 0 0.044783 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252293 8.309448 4.388237 15 6 0 -1.246137 7.079334 3.480132 16 6 0 -1.420545 7.885676 5.816487 17 6 0 -2.169510 7.369003 8.064575 18 6 0 -0.874059 7.026976 7.792592 19 6 0 2.813721 4.524073 11.323211 20 6 0 0.071478 6.388579 8.713490 21 6 0 -0.191075 6.311942 10.084731 22 6 0 0.701811 5.700169 10.942719 23 6 0 1.886970 5.155127 10.439306 24 6 0 2.162998 5.231916 9.071959 25 6 0 1.260686 5.843358 8.221582 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216690 9.193189 1.984999 28 6 0 1.305860 9.653682 0.684410 29 6 0 0.399075 10.549143 0.148833 30 6 0 -0.633365 11.001701 0.958258 31 6 0 -0.719154 10.539122 2.255743 32 1 0 4.028211 12.281042 5.043827 33 1 0 0.073646 12.798906 3.895186 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084131 8.959729 4.117382 36 1 0 -2.727622 7.220860 8.972581 37 1 0 -1.093680 6.747404 10.489820 38 1 0 0.493871 5.647024 12.001422 39 1 0 3.079494 4.811003 8.684760 40 1 0 1.467174 5.898164 7.163158 41 1 0 1.944553 8.498197 2.371681 42 1 0 0.505965 10.884637 -0.871751 43 1 0 -1.366772 11.708202 0.598872 44 1 0 -0.910046 10.827571 5.197707 45 1 0 0.190141 9.913120 6.237514 46 1 0 -0.388024 6.452611 3.714425 47 1 0 -2.155317 6.497328 3.620384 48 1 0 -1.183268 7.378032 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831691 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655286 4.216188 4.777815 0.000000 5 N 5.378466 3.429581 5.616914 3.004803 0.000000 6 N 6.182123 4.704834 5.771499 3.121706 1.348271 7 N 7.489360 4.542711 5.744251 4.795778 2.185598 8 N 2.551627 5.223431 7.404595 2.810610 4.514173 9 N 9.329669 12.577358 13.255324 9.032115 10.426964 10 C 7.350265 5.172887 5.813054 4.229628 2.074952 11 C 6.307657 3.321072 5.597258 4.117205 1.344296 12 C 3.965850 2.911059 5.887555 2.415682 1.440250 13 C 3.993448 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790716 2.436165 3.824311 15 C 3.753677 3.991401 5.469756 2.901694 5.033059 16 C 1.733004 4.199995 7.108102 2.962738 4.296267 17 C 1.712975 6.230193 9.481899 5.006196 5.942444 18 C 2.538971 6.267995 8.774574 4.116118 5.455307 19 C 8.173561 11.465559 12.345008 8.002623 9.420410 20 C 3.976234 7.543411 9.508924 4.793168 6.229243 21 C 4.690851 8.614039 10.868151 6.119353 7.228536 22 C 6.061819 9.833721 11.685750 6.999566 8.167462 23 C 6.750438 10.111316 11.288064 6.793365 8.237094 24 C 6.282529 9.221246 9.986527 5.628535 7.375760 25 C 4.970175 7.911059 9.025903 4.496439 6.326396 26 C 5.198972 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633980 3.659865 28 C 7.500252 4.068765 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924648 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389519 31 C 5.518322 1.357313 4.053500 3.666056 3.355977 32 H 8.263903 6.222678 6.220187 4.910164 3.112924 33 H 6.232705 2.673545 5.807749 4.648886 2.126929 34 H 4.167093 4.757820 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087049 3.347110 4.019961 36 H 2.445146 7.119545 10.555263 6.063915 6.844151 37 H 4.413465 8.615020 11.380569 6.625222 7.451162 38 H 6.757562 10.685130 12.732598 8.021496 9.012813 39 H 7.105235 9.670386 9.842971 5.803580 7.712335 40 H 4.909903 7.309868 8.015194 3.633642 5.815959 41 H 6.505839 4.498556 2.585435 2.239571 3.915249 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251845 2.556107 4.497887 5.740971 5.045336 44 H 3.700231 2.319600 6.396022 3.345315 2.052662 45 H 3.617044 3.891644 6.706849 2.577473 2.053653 46 H 4.227978 4.804097 5.416702 2.555039 5.203605 47 H 3.541501 4.577848 6.407298 3.897239 5.934151 48 H 4.647013 3.727068 4.682894 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675350 0.000000 9 N 9.780756 11.995476 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830595 0.000000 11 C 2.202501 1.316399 5.756765 11.720931 2.080831 12 C 2.435732 3.585620 3.288210 9.919174 3.463119 13 C 3.210724 4.413598 2.959806 9.975285 4.228166 14 C 4.647830 5.820343 2.465272 10.012691 5.718016 15 C 5.699124 6.886752 3.135668 10.288726 6.730881 16 C 4.957208 6.459515 1.300712 8.866631 6.176398 17 C 6.431961 8.090110 2.300827 7.744173 7.689372 18 C 5.708344 7.603128 1.376160 6.844832 7.014877 19 C 8.852869 11.076971 6.466732 1.158931 9.957784 20 C 6.183380 8.269089 2.455417 5.378752 7.478789 21 C 7.159087 9.206788 3.726278 4.819549 8.411635 22 C 7.906227 10.033735 4.865293 3.500815 9.112311 23 C 7.797003 10.015896 5.071485 2.586650 8.973886 24 C 6.909269 9.160086 4.230313 3.503487 8.102914 25 C 6.047911 8.252697 2.851615 4.822717 7.313916 26 C 3.660008 4.168026 4.416993 11.331580 4.287131 27 C 4.040342 4.525596 5.179528 11.554462 4.492810 28 C 5.013263 4.953492 6.521648 12.881406 5.162896 29 C 5.607315 5.082421 7.185223 13.935878 5.627316 30 C 5.335908 4.756027 6.661274 13.759925 5.457771 31 C 4.413718 4.287569 5.338180 12.519253 4.809555 32 H 2.093536 2.144024 6.855702 10.843418 1.077154 33 H 3.225135 2.145373 6.092406 12.481164 3.138842 34 H 3.450929 5.364176 1.995170 8.158930 4.689763 35 H 5.073562 5.880970 3.315367 10.917508 6.018234 36 H 7.317984 8.950347 3.339808 7.701486 8.554833 37 H 7.529179 9.441305 4.069143 5.620881 8.761830 38 H 8.758750 10.837848 5.823077 3.479429 9.931199 39 H 7.113734 9.371593 4.865500 3.484929 8.241088 40 H 5.540719 7.723162 2.495550 5.635666 6.799045 41 H 3.976286 4.878667 4.934907 10.782837 4.541106 42 H 6.520389 5.769586 8.253938 14.945237 6.396459 43 H 6.091410 5.237913 7.413480 14.645937 6.122047 44 H 3.279005 3.905812 3.767048 10.645543 4.105402 45 H 2.599796 4.192899 2.687516 8.939244 3.800784 46 H 5.620792 7.057152 2.928849 9.535622 6.701921 47 H 6.657602 7.844539 3.443112 10.479365 7.722726 48 H 5.898798 6.796930 4.135817 11.232187 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059650 4.642835 4.775282 3.903996 4.685472 18 C 6.701338 4.261541 4.243362 3.657516 4.328798 19 C 10.728976 8.843288 8.894506 8.885685 9.193785 20 C 7.539328 5.241582 5.256565 4.914257 5.440706 21 C 8.503648 6.289276 6.503724 6.129132 6.732219 22 C 9.460538 7.365761 7.566243 7.320388 7.834973 23 C 9.560175 7.552847 7.595948 7.511334 7.870770 24 C 8.714008 6.707562 6.562457 6.562977 6.804681 25 C 7.670141 5.508646 5.308894 5.204920 5.503920 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986442 3.631132 2.524537 3.557025 3.573419 28 C 4.569940 4.767813 3.792909 4.697813 4.577774 29 C 4.598193 5.104471 4.333103 5.071074 5.083685 30 C 3.985964 4.385459 3.832046 4.404095 4.703222 31 C 3.274273 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707063 5.884523 34 H 4.661540 2.620547 1.920115 2.501497 3.035405 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929073 5.585219 5.825831 4.937391 5.690503 37 H 8.659659 6.449510 6.798071 6.300353 7.019198 38 H 10.274814 8.229389 8.528043 8.252161 8.814279 39 H 9.033050 7.165527 6.900343 7.033037 7.137546 40 H 7.147225 5.020188 4.586384 4.572743 4.724606 41 H 4.480696 3.884817 2.719075 3.784435 3.663651 42 H 5.421534 6.151422 5.412401 6.114781 6.040620 43 H 4.453680 5.044308 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478330 3.711137 1.397661 26 C 3.835243 6.192423 5.727870 10.277348 6.743692 27 C 4.831656 7.194112 6.541548 10.561882 7.379020 28 C 6.074319 8.471410 7.885295 11.906747 8.755040 29 C 6.521302 8.908978 8.511967 12.922798 9.527379 30 C 5.825089 8.127483 7.909772 12.699383 9.051040 31 C 4.495734 6.774638 6.558647 11.440323 7.717163 32 H 7.043096 8.465507 7.693710 10.053667 7.990200 33 H 5.483050 7.204125 7.028734 11.452355 8.019249 34 H 2.498467 4.243904 3.233196 7.104560 3.827135 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480137 1.076062 2.205823 6.595801 2.931685 37 H 4.821052 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635703 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755349 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284532 9.832548 6.940997 42 H 7.578769 9.968740 9.584199 13.946312 10.596234 43 H 6.468239 8.672356 8.596875 13.568334 9.808873 44 H 3.049303 4.665499 4.602092 9.545802 5.747067 45 H 2.623377 3.921561 3.446827 7.860618 4.308936 46 H 2.745622 4.789287 4.146996 8.477267 5.020547 47 H 2.700050 4.528891 4.396530 9.376493 5.559692 48 H 3.427316 5.715033 5.377689 10.154612 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055108 9.015263 7.911949 6.700142 27 C 8.711432 9.628449 9.393110 8.173872 7.079425 28 C 10.088314 11.010360 10.757912 9.520383 8.445683 29 C 10.817773 11.836898 11.713371 10.535962 9.383818 30 C 10.270442 11.383251 11.420367 10.341287 9.107788 31 C 8.912966 10.044807 10.136566 9.106813 7.846094 32 H 8.879372 9.442974 9.191016 8.330369 7.694225 33 H 8.970020 10.022693 10.224530 9.403389 8.276860 34 H 5.160762 6.037936 5.861529 4.729827 3.552029 35 H 6.797330 8.060485 8.379222 7.515486 6.143616 36 H 2.914975 4.237329 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296491 9.101431 8.733041 7.457214 6.460432 42 H 11.892851 12.903440 12.754390 11.557526 10.424625 43 H 10.976494 12.139632 12.262291 11.233645 9.970237 44 H 6.692595 7.867242 8.214273 7.467583 6.220794 45 H 5.283455 6.336381 6.570600 5.817209 4.652478 46 H 6.374902 7.348615 7.216861 6.058134 4.837757 47 H 6.758728 7.900331 8.039856 7.068860 5.767822 48 H 7.786844 8.873843 8.856181 7.736193 6.466012 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176478 5.772238 6.334909 6.329209 33 H 3.348085 4.237518 4.660458 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.705999 3.936620 4.874311 4.943878 4.031679 36 H 7.235673 8.262807 9.533172 9.935402 9.105495 37 H 8.309252 9.146127 10.504775 11.118342 10.448043 38 H 10.029830 10.650187 12.032763 12.826675 12.324556 39 H 8.139296 8.219513 9.518556 10.628872 10.573972 40 H 5.883783 6.142741 7.490268 8.483702 8.304164 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721980 5.487672 5.324553 47 H 3.997924 4.616555 5.528314 5.915554 5.449094 48 H 2.664474 3.042590 3.799990 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417799 5.331265 5.207680 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756334 9.310308 8.046219 5.279230 5.197182 37 H 9.072894 9.301277 9.026213 5.700357 6.817869 38 H 10.971887 10.242552 10.818367 7.063413 8.931863 39 H 9.411340 8.364086 9.786814 4.994539 8.045862 40 H 7.099383 7.196639 7.761560 2.741927 5.591217 41 H 3.357700 5.078574 4.931273 3.150425 4.414837 42 H 3.376614 7.024972 5.155096 6.903201 5.941828 43 H 2.128704 7.013674 3.759007 6.533450 4.522015 44 H 2.962227 5.150014 2.559370 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379845 3.252111 46 H 4.351663 7.432433 6.365633 2.576282 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616003 5.753000 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843094 10.147195 7.398544 5.472323 42 H 10.990461 12.196756 13.897889 11.612019 9.505189 43 H 9.597247 11.068647 13.046763 11.520513 9.212907 44 H 5.528257 6.684904 8.666002 8.017173 5.814915 45 H 4.821017 5.454545 7.177358 6.353658 4.313642 46 H 5.806215 6.818419 8.372635 6.278757 3.955115 47 H 5.431118 6.955485 8.830799 7.476285 5.102224 48 H 6.719070 8.079676 9.865093 7.988532 5.618504 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440115 6.187557 4.648969 4.321502 47 H 4.729870 6.819837 6.074911 4.773851 4.900835 48 H 3.322963 5.107476 4.707067 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245214322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846943562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 0.000020 -0.000024 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3598 3380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2555 456. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 0.000001172 -0.000000218 2 9 0.000001200 0.000001542 0.000000542 3 9 0.000000503 0.000000471 0.000000284 4 8 -0.000000075 -0.000000132 0.000000006 5 7 0.000001391 -0.000000354 0.000000820 6 7 0.000001037 -0.000000860 0.000000615 7 7 0.000002233 -0.000000470 0.000001156 8 7 -0.000000641 0.000000177 -0.000000426 9 7 -0.000002430 -0.000002990 -0.000001069 10 6 0.000001616 -0.000001087 0.000001007 11 6 0.000001791 -0.000000067 0.000001011 12 6 0.000000926 0.000000243 0.000000410 13 6 0.000000329 0.000000371 0.000000165 14 6 -0.000000079 0.000001009 -0.000000127 15 6 -0.000000590 0.000001202 -0.000000403 16 6 -0.000000134 0.000000595 -0.000000088 17 6 -0.000000786 0.000000537 -0.000000330 18 6 -0.000000744 0.000000054 -0.000000698 19 6 -0.000001832 -0.000002726 -0.000000665 20 6 -0.000001129 -0.000000687 -0.000000446 21 6 -0.000001212 -0.000000920 -0.000000410 22 6 -0.000001543 -0.000001493 -0.000000672 23 6 -0.000001851 -0.000001860 -0.000000779 24 6 -0.000001600 -0.000001731 -0.000000743 25 6 -0.000001249 -0.000001105 -0.000000748 26 6 0.000000636 0.000000677 0.000000319 27 6 0.000000481 0.000000440 0.000000154 28 6 0.000000742 0.000000721 0.000000274 29 6 0.000001147 0.000001258 0.000000517 30 6 0.000001332 0.000001552 0.000000498 31 6 0.000001022 0.000001284 0.000000434 32 1 0.000001728 -0.000001576 0.000001067 33 1 0.000001930 0.000000541 0.000001005 34 1 -0.000000288 -0.000000276 -0.000000145 35 1 0.000000251 0.000001428 -0.000000003 36 1 -0.000000743 0.000000526 -0.000000419 37 1 -0.000001022 -0.000000571 -0.000000510 38 1 -0.000001574 -0.000001676 -0.000000699 39 1 -0.000001796 -0.000002042 -0.000000800 40 1 -0.000001278 -0.000000920 -0.000000596 41 1 0.000000111 0.000000018 0.000000068 42 1 0.000001335 0.000001466 0.000000592 43 1 0.000001648 0.000001966 0.000000711 44 1 0.000001015 0.000000640 0.000000511 45 1 0.000000584 -0.000000121 0.000000319 46 1 -0.000000869 0.000000750 -0.000000535 47 1 -0.000000837 0.000001590 -0.000000603 48 1 -0.000000394 0.000001430 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002990 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000037 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 3.64D-12 DEPred=-4.93D-11 R=-7.37D-02 Trust test=-7.37D-02 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00171 0.00255 0.00349 0.00690 Eigenvalues --- 0.00858 0.01139 0.01373 0.01697 0.01756 Eigenvalues --- 0.01838 0.01880 0.01954 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02245 0.02256 0.02268 0.02281 0.02291 Eigenvalues --- 0.02304 0.02317 0.02319 0.02334 0.02430 Eigenvalues --- 0.02513 0.02616 0.02767 0.03757 0.04618 Eigenvalues --- 0.04901 0.05007 0.05365 0.05490 0.05591 Eigenvalues --- 0.05703 0.05991 0.06482 0.06752 0.07232 Eigenvalues --- 0.07653 0.08186 0.08315 0.09548 0.12789 Eigenvalues --- 0.15000 0.15596 0.15857 0.15922 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16012 Eigenvalues --- 0.16029 0.16110 0.16205 0.16854 0.17253 Eigenvalues --- 0.19117 0.19539 0.20974 0.22049 0.22298 Eigenvalues --- 0.22831 0.23021 0.23108 0.23827 0.24279 Eigenvalues --- 0.24437 0.24631 0.24915 0.25006 0.25011 Eigenvalues --- 0.25678 0.25762 0.25959 0.26327 0.27931 Eigenvalues --- 0.29631 0.29824 0.30638 0.31171 0.32198 Eigenvalues --- 0.33618 0.34622 0.34757 0.34994 0.35045 Eigenvalues --- 0.35131 0.35180 0.35427 0.35857 0.35952 Eigenvalues --- 0.35993 0.36020 0.36030 0.36047 0.36204 Eigenvalues --- 0.36497 0.36515 0.36595 0.37205 0.38569 Eigenvalues --- 0.39228 0.40790 0.41917 0.42681 0.42930 Eigenvalues --- 0.43560 0.44287 0.46138 0.46505 0.47179 Eigenvalues --- 0.47281 0.47634 0.48060 0.48221 0.48365 Eigenvalues --- 0.48849 0.50177 0.51062 0.52311 0.52845 Eigenvalues --- 0.53219 0.53690 0.54958 0.56221 0.61260 Eigenvalues --- 0.64433 0.69540 1.29343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.00644921D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83732 0.16268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 -0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.451283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900807 8.090833 6.694008 2 9 0 -1.723565 11.016856 3.033710 3 9 0 2.311073 9.211216 -0.086315 4 8 0 1.182465 8.320944 4.470127 5 7 0 1.081543 11.278815 4.989411 6 7 0 2.355167 11.067787 5.378236 7 7 0 2.183471 13.004695 4.225256 8 7 0 -0.474358 7.323296 6.509529 9 7 0 3.564430 4.011041 12.041788 10 6 0 2.971861 12.129507 4.897504 11 6 0 1.001238 12.430683 4.301017 12 6 0 0.044786 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252296 8.309449 4.388237 15 6 0 -1.246145 7.079336 3.480129 16 6 0 -1.420548 7.885673 5.816486 17 6 0 -2.169516 7.368992 8.064571 18 6 0 -0.874062 7.026973 7.792590 19 6 0 2.813726 4.524088 11.323215 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191081 6.311934 10.084729 22 6 0 0.701807 5.700165 10.942718 23 6 0 1.886973 5.155136 10.439308 24 6 0 2.163006 5.231933 9.071963 25 6 0 1.260692 5.843371 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216687 9.193187 1.984998 28 6 0 1.305858 9.653683 0.684410 29 6 0 0.399075 10.549147 0.148835 30 6 0 -0.633363 11.001706 0.958261 31 6 0 -0.719153 10.539125 2.255746 32 1 0 4.028220 12.281027 5.043819 33 1 0 0.073651 12.798908 3.895197 34 1 0 1.028589 7.882512 5.322463 35 1 0 -2.084133 8.959733 4.117384 36 1 0 -2.727628 7.220845 8.972576 37 1 0 -1.093692 6.747386 10.489816 38 1 0 0.493863 5.647015 12.001420 39 1 0 3.079508 4.811031 8.684765 40 1 0 1.467184 5.898183 7.163162 41 1 0 1.944549 8.498193 2.371678 42 1 0 0.505965 10.884643 -0.871749 43 1 0 -1.366769 11.708210 0.598877 44 1 0 -0.910042 10.827570 5.197709 45 1 0 0.190145 9.913115 6.237514 46 1 0 -0.388033 6.452611 3.714419 47 1 0 -2.155326 6.497332 3.620381 48 1 0 -1.183277 7.378037 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831697 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655288 4.216188 4.777814 0.000000 5 N 5.378475 3.429580 5.616912 3.004804 0.000000 6 N 6.182133 4.704832 5.771492 3.121704 1.348271 7 N 7.489370 4.542710 5.744251 4.795780 2.185598 8 N 2.551627 5.223430 7.404595 2.810609 4.514169 9 N 9.329669 12.577352 13.255324 9.032113 10.426950 10 C 7.350275 5.172885 5.813048 4.229627 2.074952 11 C 6.307666 3.321073 5.597260 4.117207 1.344296 12 C 3.965859 2.911060 5.887554 2.415683 1.440250 13 C 3.993452 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753672 3.991400 5.469756 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230196 9.481899 5.006198 5.942450 18 C 2.538971 6.267995 8.774575 4.116118 5.455307 19 C 8.173562 11.465554 12.345008 8.002621 9.420397 20 C 3.976235 7.543409 9.508924 4.793167 6.229238 21 C 4.690851 8.614039 10.868154 6.119355 7.228538 22 C 6.061819 9.833719 11.685752 6.999567 8.167460 23 C 6.750438 10.111311 11.288064 6.793363 8.237083 24 C 6.282529 9.221240 9.986525 5.628529 7.375743 25 C 4.970175 7.911054 9.025900 4.496433 6.326381 26 C 5.198975 2.365698 3.614112 2.345787 2.878110 27 C 6.351671 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015355 4.606995 29 C 7.731224 3.612043 2.345440 4.924647 4.942605 30 C 6.820064 2.344410 3.600930 4.776706 4.389517 31 C 5.518326 1.357313 4.053500 3.666055 3.355976 32 H 8.263913 6.222676 6.220178 4.910163 3.112923 33 H 6.232713 2.673547 5.807756 4.648890 2.126930 34 H 4.167096 4.757820 5.715340 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347110 4.019960 36 H 2.445146 7.119548 10.555264 6.063917 6.844159 37 H 4.413465 8.615024 11.380573 6.625227 7.451172 38 H 6.757562 10.685130 12.732601 8.021499 9.012814 39 H 7.105236 9.670377 9.842966 5.803571 7.712312 40 H 4.909905 7.309861 8.015189 3.633631 5.815937 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902529 43 H 7.251849 2.556108 4.497887 5.740971 5.045334 44 H 3.700241 2.319600 6.396022 3.345315 2.052662 45 H 3.617054 3.891644 6.706849 2.577473 2.053653 46 H 4.227973 4.804096 5.416702 2.555039 5.203605 47 H 3.541493 4.577848 6.407299 3.897239 5.934151 48 H 4.647009 3.727066 4.682896 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827757 6.675347 0.000000 9 N 9.780741 11.995459 7.608464 0.000000 10 C 1.318584 1.356256 6.129821 10.830578 0.000000 11 C 2.202501 1.316399 5.756761 11.720915 2.080831 12 C 2.435732 3.585620 3.288206 9.919164 3.463119 13 C 3.210722 4.413599 2.959804 9.975281 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699122 6.886752 3.135672 10.288735 6.730880 16 C 4.957210 6.459516 1.300712 8.866631 6.176399 17 C 6.431969 8.090117 2.300827 7.744173 7.689380 18 C 5.708345 7.603128 1.376160 6.844833 7.014877 19 C 8.852856 11.076956 6.466733 1.158931 9.957769 20 C 6.183376 8.269084 2.455417 5.378753 7.478785 21 C 7.159092 9.206790 3.726279 4.819549 8.411639 22 C 7.906227 10.033732 4.865293 3.500815 9.112310 23 C 7.796993 10.015884 5.071485 2.586650 8.973874 24 C 6.909250 9.160067 4.230314 3.503488 8.102894 25 C 6.047894 8.252680 2.851615 4.822717 7.313899 26 C 3.660004 4.168026 4.416992 11.331577 4.287128 27 C 4.040337 4.525596 5.179528 11.554460 4.492806 28 C 5.013256 4.953492 6.521647 12.881404 5.162891 29 C 5.607308 5.082420 7.185223 13.935875 5.627310 30 C 5.335902 4.756026 6.661273 13.759921 5.457767 31 C 4.413714 4.287568 5.338179 12.519248 4.809552 32 H 2.093536 2.144024 6.855699 10.843400 1.077154 33 H 3.225135 2.145373 6.092402 12.481149 3.138843 34 H 3.450926 5.364175 1.995168 8.158927 4.689762 35 H 5.073561 5.880970 3.315367 10.917508 6.018233 36 H 7.317994 8.950355 3.339809 7.701487 8.554843 37 H 7.529193 9.441315 4.069144 5.620881 8.761843 38 H 8.758755 10.837849 5.823078 3.479429 9.931204 39 H 7.113706 9.371566 4.865500 3.484929 8.241058 40 H 5.540693 7.723139 2.495550 5.635666 6.799019 41 H 3.976281 4.878668 4.934906 10.782836 4.541103 42 H 6.520383 5.769584 8.253938 14.945234 6.396453 43 H 6.091405 5.237910 7.413479 14.645932 6.122042 44 H 3.279006 3.905811 3.767044 10.645532 4.105402 45 H 2.599797 4.192899 2.687511 8.939232 3.800785 46 H 5.620790 7.057153 2.928854 9.535633 6.701920 47 H 6.657601 7.844540 3.443116 10.479377 7.722725 48 H 5.898795 6.796931 4.135820 11.232196 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059655 4.642841 4.775284 3.903996 4.685470 18 C 6.701337 4.261541 4.243361 3.657517 4.328800 19 C 10.728962 8.843278 8.894502 8.885686 9.193794 20 C 7.539323 5.241578 5.256564 4.914257 5.440711 21 C 8.503648 6.289277 6.503725 6.129133 6.732222 22 C 9.460535 7.365759 7.566243 7.320389 7.834977 23 C 9.560163 7.552839 7.595945 7.511335 7.870778 24 C 8.713990 6.707549 6.562451 6.562978 6.804690 25 C 7.670126 5.508634 5.308888 5.204920 5.503929 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631132 2.524537 3.557025 3.573419 28 C 4.569942 4.767812 3.792909 4.697814 4.577775 29 C 4.598195 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385458 3.832047 4.404096 4.703222 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707065 5.884525 34 H 4.661540 2.620546 1.920115 2.501498 3.035408 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929080 5.585225 5.825834 4.937391 5.690500 37 H 8.659666 6.449517 6.798075 6.300354 7.019198 38 H 10.274813 8.229389 8.528044 8.252162 8.814282 39 H 9.033026 7.165509 6.900334 7.033037 7.137557 40 H 7.147205 5.020171 4.586374 4.572744 4.724617 41 H 4.480699 3.884816 2.719074 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676125 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165348 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934836 3.752698 2.447983 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277345 6.743691 27 C 4.831656 7.194113 6.541548 10.561881 7.379020 28 C 6.074319 8.471412 7.885296 11.906745 8.755040 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127485 7.909772 12.699379 9.051039 31 C 4.495735 6.774640 6.558647 11.440319 7.717161 32 H 7.043097 8.465516 7.693712 10.053652 7.990196 33 H 5.483052 7.204128 7.028732 11.452341 8.019243 34 H 2.498467 4.243905 3.233196 7.104558 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480137 1.076062 2.205824 6.595802 2.931685 37 H 4.821052 2.724996 2.720557 4.572256 2.154460 38 H 6.850545 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871972 4.619209 2.667282 3.396724 40 H 3.755349 4.025097 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832547 6.940997 42 H 7.578770 9.968742 9.584199 13.946310 10.596233 43 H 6.468240 8.672359 8.596875 13.568330 9.808872 44 H 3.049304 4.665504 4.602091 9.545792 5.747062 45 H 2.623378 3.921568 3.446827 7.860607 4.308931 46 H 2.745622 4.789286 4.146998 8.477278 5.020553 47 H 2.700050 4.528887 4.396531 9.376504 5.559697 48 H 3.427316 5.715031 5.377690 10.154620 6.478368 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012213 9.055108 9.015261 7.911944 6.700137 27 C 8.711434 9.628450 9.393109 8.173869 7.079422 28 C 10.088316 11.010362 10.757911 9.520379 8.445680 29 C 10.817775 11.836899 11.713369 10.535958 9.383815 30 C 10.270443 11.383251 11.420364 10.341282 9.107784 31 C 8.912967 10.044807 10.136563 9.106807 7.846089 32 H 8.879378 9.442975 9.191004 8.330348 7.694207 33 H 8.970018 10.022688 10.224518 9.403372 8.276846 34 H 5.160764 6.037937 5.861527 4.729822 3.552023 35 H 6.797329 8.060485 8.379222 7.515486 6.143616 36 H 2.914974 4.237328 5.264314 5.280525 4.285804 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296493 9.101433 8.733040 7.457210 6.460428 42 H 11.892853 12.903441 12.754389 11.557522 10.424622 43 H 10.976495 12.139632 12.262287 11.233640 9.970233 44 H 6.692595 7.867239 8.214265 7.467571 6.220783 45 H 5.283456 6.336378 6.570590 5.817194 4.652464 46 H 6.374906 7.348621 7.216871 6.058146 4.837768 47 H 6.758730 7.900336 8.039866 7.068873 5.767834 48 H 7.786847 8.873847 8.856188 7.736202 6.466019 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176854 5.176472 5.772230 6.334901 6.329203 33 H 3.348090 4.237524 4.660465 4.382072 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943879 4.031681 36 H 7.235675 8.262808 9.533174 9.935405 9.105498 37 H 8.309256 9.146132 10.504779 11.118346 10.448047 38 H 10.029832 10.650189 12.032765 12.826677 12.324558 39 H 8.139289 8.219506 9.518550 10.628866 10.573965 40 H 5.883775 6.142734 7.490262 8.483696 8.304158 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359485 3.616184 4.721979 5.487671 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331263 5.207681 0.000000 35 H 2.797025 7.017844 4.409611 3.507372 0.000000 36 H 7.756337 9.310319 8.046224 5.279232 5.197182 37 H 9.072898 9.301292 9.026218 5.700362 6.817869 38 H 10.971888 10.242559 10.818364 7.063416 8.931863 39 H 9.411333 8.364053 9.786793 4.994531 8.045861 40 H 7.099376 7.196612 7.761542 2.741915 5.591216 41 H 3.357700 5.078569 4.931279 3.150425 4.414837 42 H 3.376614 7.024963 5.155102 6.903201 5.941830 43 H 2.128704 7.013668 3.759011 6.533450 4.522017 44 H 2.962227 5.150014 2.559368 3.528061 2.456503 45 H 4.131972 4.665055 3.718578 2.379843 3.252112 46 H 4.351662 7.432431 6.365636 2.576285 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200019 7.616000 5.753003 3.671870 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279458 0.000000 38 H 4.693489 2.452773 0.000000 39 H 6.293875 4.941991 4.287730 0.000000 40 H 4.756034 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843099 10.147198 7.398538 5.472316 42 H 10.990463 12.196760 13.897891 11.612013 9.505184 43 H 9.597250 11.068651 13.046763 11.520506 9.212901 44 H 5.528263 6.684910 8.666001 8.017157 5.814900 45 H 4.821024 5.454553 7.177358 6.353638 4.313622 46 H 5.806212 6.818420 8.372640 6.278771 3.955129 47 H 5.431114 6.955483 8.830802 7.476302 5.102240 48 H 6.719068 8.079677 9.865096 7.988543 5.618514 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380576 6.440115 6.187556 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900836 48 H 3.322964 5.107477 4.707066 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245953855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847683103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2947 2493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2535 2466. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001196 -0.000000278 2 9 0.000001242 0.000001527 0.000000519 3 9 0.000000541 0.000000454 0.000000249 4 8 -0.000000067 -0.000000162 0.000000008 5 7 0.000001291 -0.000000208 0.000000709 6 7 0.000001142 -0.000000870 0.000000721 7 7 0.000002078 -0.000000522 0.000001138 8 7 -0.000000660 0.000000096 -0.000000251 9 7 -0.000002294 -0.000003111 -0.000000939 10 6 0.000001697 -0.000001103 0.000001019 11 6 0.000001743 -0.000000056 0.000000966 12 6 0.000000810 0.000000203 0.000000424 13 6 0.000000327 0.000000453 0.000000145 14 6 -0.000000048 0.000000981 -0.000000124 15 6 -0.000000560 0.000001190 -0.000000424 16 6 -0.000000284 0.000000734 -0.000000236 17 6 -0.000000558 0.000000504 -0.000000366 18 6 -0.000000718 -0.000000045 -0.000000434 19 6 -0.000002153 -0.000002489 -0.000000965 20 6 -0.000001102 -0.000000674 -0.000000541 21 6 -0.000001172 -0.000000882 -0.000000589 22 6 -0.000001456 -0.000001517 -0.000000686 23 6 -0.000001736 -0.000001921 -0.000000768 24 6 -0.000001688 -0.000001709 -0.000000711 25 6 -0.000001340 -0.000001118 -0.000000567 26 6 0.000000611 0.000000714 0.000000240 27 6 0.000000428 0.000000463 0.000000216 28 6 0.000000705 0.000000738 0.000000302 29 6 0.000001142 0.000001259 0.000000511 30 6 0.000001310 0.000001534 0.000000583 31 6 0.000001073 0.000001237 0.000000434 32 1 0.000001737 -0.000001574 0.000001072 33 1 0.000002048 0.000000496 0.000001047 34 1 -0.000000281 -0.000000278 -0.000000143 35 1 0.000000257 0.000001423 0.000000012 36 1 -0.000000739 0.000000524 -0.000000435 37 1 -0.000001018 -0.000000562 -0.000000491 38 1 -0.000001577 -0.000001659 -0.000000703 39 1 -0.000001845 -0.000002043 -0.000000788 40 1 -0.000001275 -0.000000945 -0.000000579 41 1 0.000000113 0.000000026 0.000000063 42 1 0.000001335 0.000001468 0.000000582 43 1 0.000001645 0.000001961 0.000000705 44 1 0.000001092 0.000000617 0.000000516 45 1 0.000000596 -0.000000115 0.000000313 46 1 -0.000000880 0.000000758 -0.000000540 47 1 -0.000000850 0.000001583 -0.000000597 48 1 -0.000000392 0.000001424 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -1.09D-11 DEPred=-2.45D-12 R= 4.45D+00 Trust test= 4.45D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00211 0.00253 0.00345 0.00683 Eigenvalues --- 0.00853 0.01138 0.01372 0.01697 0.01745 Eigenvalues --- 0.01834 0.01873 0.01954 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02239 Eigenvalues --- 0.02244 0.02256 0.02268 0.02281 0.02291 Eigenvalues --- 0.02305 0.02317 0.02318 0.02334 0.02429 Eigenvalues --- 0.02513 0.02616 0.02764 0.03754 0.04620 Eigenvalues --- 0.04840 0.05007 0.05364 0.05476 0.05588 Eigenvalues --- 0.05703 0.05994 0.06474 0.06746 0.07190 Eigenvalues --- 0.07654 0.08180 0.08313 0.09545 0.12782 Eigenvalues --- 0.14881 0.15583 0.15844 0.15919 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16012 Eigenvalues --- 0.16030 0.16112 0.16195 0.16825 0.17253 Eigenvalues --- 0.19102 0.19544 0.20929 0.22047 0.22289 Eigenvalues --- 0.22843 0.22972 0.23112 0.23797 0.24281 Eigenvalues --- 0.24424 0.24632 0.24903 0.25006 0.25012 Eigenvalues --- 0.25655 0.25717 0.25946 0.26347 0.27929 Eigenvalues --- 0.29615 0.29800 0.30638 0.31174 0.32194 Eigenvalues --- 0.33632 0.34626 0.34748 0.34994 0.35045 Eigenvalues --- 0.35131 0.35181 0.35430 0.35855 0.35952 Eigenvalues --- 0.35993 0.36018 0.36031 0.36041 0.36203 Eigenvalues --- 0.36497 0.36517 0.36607 0.37215 0.38541 Eigenvalues --- 0.39234 0.40787 0.41810 0.42630 0.42928 Eigenvalues --- 0.43553 0.44279 0.46141 0.46522 0.47145 Eigenvalues --- 0.47273 0.47634 0.48075 0.48194 0.48380 Eigenvalues --- 0.48857 0.50135 0.51083 0.52239 0.52837 Eigenvalues --- 0.53199 0.53695 0.54946 0.56234 0.61272 Eigenvalues --- 0.64356 0.69444 1.29240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.62139130D-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= 1.58981053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 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2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20134 -0.00000 0.00000 0.00001 0.00001 1.20135 D6 -0.89673 0.00000 0.00000 0.00001 0.00001 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00001 0.00001 -2.97703 D8 0.00637 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.209431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090856 6.694015 2 9 0 -1.723577 11.016840 3.033697 3 9 0 2.311093 9.211232 -0.086305 4 8 0 1.182472 8.320959 4.470135 5 7 0 1.081524 11.278829 4.989414 6 7 0 2.355144 11.067814 5.378255 7 7 0 2.183446 13.004713 4.225259 8 7 0 -0.474354 7.323289 6.509526 9 7 0 3.564414 4.010997 12.041776 10 6 0 2.971835 12.129536 4.897523 11 6 0 1.001216 12.430691 4.301011 12 6 0 0.044772 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230340 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246121 7.079326 3.480131 16 6 0 -1.420541 7.885672 5.816485 17 6 0 -2.169501 7.369016 8.064578 18 6 0 -0.874054 7.026979 7.792591 19 6 0 2.813714 4.524054 11.323206 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191048 6.311987 10.084736 22 6 0 0.701836 5.700208 10.942723 23 6 0 1.886967 5.155114 10.439301 24 6 0 2.162971 5.231858 9.071948 25 6 0 1.260663 5.843307 8.221571 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216698 9.193198 1.985004 28 6 0 1.305870 9.653691 0.684415 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633366 11.001695 0.958253 31 6 0 -0.719157 10.539116 2.255739 32 1 0 4.028191 12.281066 5.043849 33 1 0 0.073632 12.798905 3.895177 34 1 0 1.028595 7.882523 5.322469 35 1 0 -2.084130 8.959717 4.117375 36 1 0 -2.727609 7.220878 8.972587 37 1 0 -1.093630 6.747492 10.489830 38 1 0 0.493915 5.647099 12.001432 39 1 0 3.079447 4.810905 8.684742 40 1 0 1.467132 5.898078 7.163142 41 1 0 1.944565 8.498212 2.371689 42 1 0 0.505972 10.884639 -0.871751 43 1 0 -1.366777 11.708190 0.598864 44 1 0 -0.910059 10.827569 5.197701 45 1 0 0.190128 9.913125 6.237514 46 1 0 -0.388007 6.452607 3.714431 47 1 0 -2.155300 6.497316 3.620379 48 1 0 -1.183248 7.378022 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378445 3.429585 5.616914 3.004802 0.000000 6 N 6.182101 4.704839 5.771503 3.121707 1.348271 7 N 7.489340 4.542717 5.744246 4.795775 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514177 9 N 9.329667 12.577367 13.255324 9.032119 10.426981 10 C 7.350243 5.172894 5.813056 4.229627 2.074951 11 C 6.307638 3.321077 5.597252 4.117202 1.344296 12 C 3.965831 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753688 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230187 9.481898 5.006191 5.942427 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465567 12.345007 8.002626 9.420425 20 C 3.976234 7.543412 9.508922 4.793167 6.229243 21 C 4.690851 8.614026 10.868137 6.119336 7.228504 22 C 6.061819 9.833712 11.685737 6.999554 8.167440 23 C 6.750437 10.111322 11.288063 6.793367 8.237105 24 C 6.282527 9.221266 9.986539 5.628553 7.375803 25 C 4.970173 7.911078 9.025914 4.496460 6.326439 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942609 30 C 6.820056 2.344409 3.600930 4.776706 4.389522 31 C 5.518315 1.357313 4.053500 3.666055 3.355980 32 H 8.263880 6.222685 6.220191 4.910164 3.112923 33 H 6.232689 2.673548 5.807738 4.648882 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063909 6.844131 37 H 4.413466 8.614991 11.380544 6.625192 7.451100 38 H 6.757563 10.685113 12.732579 8.021476 9.012772 39 H 7.105233 9.670417 9.842993 5.803612 7.712405 40 H 4.909900 7.309901 8.015220 3.633686 5.816036 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498987 2.583733 5.963711 5.902533 43 H 7.251839 2.556107 4.497887 5.740971 5.045340 44 H 3.700212 2.319600 6.396021 3.345315 2.052662 45 H 3.617021 3.891644 6.706850 2.577473 2.053653 46 H 4.227986 4.804098 5.416710 2.555041 5.203606 47 H 3.541520 4.577846 6.407301 3.897240 5.934151 48 H 4.647024 3.727068 4.682896 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780773 11.995497 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830613 0.000000 11 C 2.202501 1.316399 5.756770 11.720950 2.080831 12 C 2.435731 3.585620 3.288216 9.919189 3.463119 13 C 3.210725 4.413597 2.959808 9.975290 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699125 6.886752 3.135661 10.288715 6.730882 16 C 4.957204 6.459512 1.300712 8.866631 6.176394 17 C 6.431940 8.090092 2.300827 7.744171 7.689352 18 C 5.708335 7.603122 1.376160 6.844832 7.014868 19 C 8.852883 11.076988 6.466732 1.158931 9.957800 20 C 6.183377 8.269089 2.455417 5.378752 7.478787 21 C 7.159047 9.206752 3.726275 4.819549 8.411593 22 C 7.906196 10.033708 4.865290 3.500815 9.112278 23 C 7.797013 10.015909 5.071484 2.586650 8.973896 24 C 6.909319 9.160136 4.230316 3.503487 8.102966 25 C 6.047959 8.252743 2.851618 4.822716 7.313965 26 C 3.660013 4.168026 4.416994 11.331585 4.287134 27 C 4.040347 4.525592 5.179529 11.554465 4.492812 28 C 5.013268 4.953490 6.521648 12.881408 5.162899 29 C 5.607321 5.082422 7.185223 13.935881 5.627322 30 C 5.335914 4.756031 6.661275 13.759931 5.457778 31 C 4.413724 4.287572 5.338181 12.519259 4.809561 32 H 2.093536 2.144024 6.855704 10.843436 1.077154 33 H 3.225135 2.145373 6.092411 12.481184 3.138843 34 H 3.450931 5.364175 1.995170 8.158933 4.689763 35 H 5.073564 5.880972 3.315368 10.917510 6.018236 36 H 7.317959 8.950326 3.339809 7.701481 8.554808 37 H 7.529105 9.441233 4.069136 5.620882 8.761752 38 H 8.758698 10.837798 5.823074 3.479429 9.931143 39 H 7.113816 9.371675 4.865505 3.484928 8.241175 40 H 5.540808 7.723245 2.495557 5.635666 6.799135 41 H 3.976288 4.878661 4.934907 10.782838 4.541105 42 H 6.520396 5.769587 8.253938 14.945240 6.396465 43 H 6.091417 5.237919 7.413481 14.645944 6.122055 44 H 3.279005 3.905812 3.767055 10.645559 4.105402 45 H 2.599794 4.192899 2.687522 8.939260 3.800783 46 H 5.620794 7.057152 2.928839 9.535606 6.701923 47 H 6.657603 7.844539 3.443106 10.479353 7.722727 48 H 5.898799 6.796930 4.135811 11.232174 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549151 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059634 4.642822 4.775276 3.903996 4.685478 18 C 6.701333 4.261538 4.243359 3.657515 4.328797 19 C 10.728993 8.843300 8.894511 8.885684 9.193775 20 C 7.539330 5.241585 5.256565 4.914256 5.440702 21 C 8.503617 6.289253 6.503709 6.129127 6.732221 22 C 9.460516 7.365746 7.566232 7.320385 7.834971 23 C 9.560187 7.552857 7.595952 7.511333 7.870761 24 C 8.714053 6.707597 6.562476 6.562980 6.804665 25 C 7.670185 5.508682 5.308914 5.204923 5.503904 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986437 3.631132 2.524537 3.557026 3.573421 28 C 4.569936 4.767813 3.792909 4.697814 4.577778 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404095 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035402 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929055 5.585204 5.825825 4.937391 5.690511 37 H 8.659596 6.449462 6.798042 6.300344 7.019205 38 H 10.274773 8.229360 8.528025 8.252156 8.814281 39 H 9.033121 7.165581 6.900373 7.033042 7.137524 40 H 7.147300 5.020251 4.586422 4.572750 4.724580 41 H 4.480690 3.884816 2.719075 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165347 4.168772 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277352 6.743692 27 C 4.831656 7.194110 6.541546 10.561884 7.379019 28 C 6.074319 8.471408 7.885294 11.906748 8.755039 29 C 6.521302 8.908975 8.511965 12.922800 9.527379 30 C 5.825088 8.127479 7.909770 12.699387 9.051040 31 C 4.495733 6.774633 6.558646 11.440328 7.717163 32 H 7.043091 8.465485 7.693700 10.053682 7.990195 33 H 5.483049 7.204112 7.028731 11.452372 8.019253 34 H 2.498466 4.243899 3.233193 7.104563 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158814 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946315 10.596233 43 H 6.468238 8.672352 8.596873 13.568340 9.808873 44 H 3.049302 4.665487 4.602090 9.545816 5.747071 45 H 2.623372 3.921543 3.446822 7.860633 4.308939 46 H 2.745621 4.789291 4.146991 8.477252 5.020539 47 H 2.700053 4.528904 4.396532 9.376482 5.559689 48 H 3.427317 5.715039 5.377687 10.154600 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055097 9.015266 7.911966 6.700159 27 C 8.711418 9.628437 9.393111 8.173887 7.079441 28 C 10.088300 11.010349 10.757913 9.520396 8.445697 29 C 10.817759 11.836887 11.713373 10.535977 9.383833 30 C 10.270428 11.383240 11.420370 10.341304 9.107804 31 C 8.912952 10.044797 10.136570 9.106830 7.846112 32 H 8.879326 9.442937 9.191025 8.330424 7.694276 33 H 8.969994 10.022676 10.224543 9.403430 8.276900 34 H 5.160747 6.037925 5.861531 4.729845 3.552049 35 H 6.797326 8.060483 8.379223 7.515491 6.143621 36 H 2.914979 4.237330 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101419 8.733040 7.457227 6.460446 42 H 11.892838 12.903429 12.754392 11.557540 10.424639 43 H 10.976481 12.139623 12.262295 11.233662 9.970254 44 H 6.692576 7.867231 8.214285 7.467616 6.220828 45 H 5.283428 6.336364 6.570612 5.817249 4.652520 46 H 6.374901 7.348610 7.216847 6.058111 4.837735 47 H 6.758739 7.900337 8.039847 7.068837 5.767799 48 H 7.786844 8.873840 8.856170 7.736177 6.465996 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772244 6.334917 6.329218 33 H 3.348079 4.237509 4.660448 4.382058 3.515015 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235668 8.262804 9.533170 9.935400 9.105491 37 H 8.309224 9.146101 10.504750 11.118316 10.448016 38 H 10.029812 10.650167 12.032744 12.826657 12.324538 39 H 8.139325 8.219539 9.518581 10.628898 10.574000 40 H 5.883817 6.142772 7.490297 8.483730 8.304194 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359489 3.616190 4.721986 5.487677 5.324557 47 H 3.997924 4.616557 5.528316 5.915555 5.449093 48 H 2.664474 3.042591 3.799992 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774536 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331265 5.207679 0.000000 35 H 2.797024 7.017848 4.409611 3.507372 0.000000 36 H 7.756328 9.310281 8.046205 5.279225 5.197183 37 H 9.072866 9.301194 9.026159 5.700330 6.817860 38 H 10.971869 10.242489 10.818333 7.063395 8.931859 39 H 9.411369 8.364181 9.786878 4.994568 8.045869 40 H 7.099415 7.196733 7.761626 2.741973 5.591225 41 H 3.357700 5.078575 4.931264 3.150424 4.414838 42 H 3.376614 7.024981 5.155088 6.903201 5.941829 43 H 2.128704 7.013684 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456505 45 H 4.131972 4.665052 3.718580 2.379848 3.252110 46 H 4.351666 7.432435 6.365632 2.576278 3.053653 47 H 4.501210 8.585662 6.689818 3.866923 2.513064 48 H 3.200021 7.616004 5.752998 3.671863 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279476 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293864 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843068 10.147176 7.398569 5.472354 42 H 10.990458 12.196730 13.897870 11.612044 9.505216 43 H 9.597243 11.068620 13.046745 11.520541 9.212936 44 H 5.528243 6.684860 8.665978 8.017223 5.814970 45 H 4.820996 5.454490 7.177326 6.353718 4.313714 46 H 5.806220 6.818424 8.372635 6.278728 3.955080 47 H 5.431134 6.955508 8.830813 7.476251 5.102183 48 H 6.719078 8.079680 9.865093 7.988512 5.618482 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768567 0.000000 46 H 3.380584 6.440121 6.187560 4.648969 4.321501 47 H 4.729873 6.819838 6.074909 4.773851 4.900834 48 H 3.322963 5.107478 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245158576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846887820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000011 0.000014 -0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2388 2042. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000392 0.000001184 -0.000000156 2 9 0.000001167 0.000001572 0.000000578 3 9 0.000000463 0.000000483 0.000000311 4 8 -0.000000012 -0.000000115 -0.000000009 5 7 0.000001463 -0.000000469 0.000000841 6 7 0.000001061 -0.000000783 0.000000599 7 7 0.000002315 -0.000000503 0.000001228 8 7 -0.000000678 0.000000155 -0.000000364 9 7 -0.000002423 -0.000002992 -0.000001062 10 6 0.000001580 -0.000001093 0.000000964 11 6 0.000001784 -0.000000014 0.000000985 12 6 0.000000855 0.000000229 0.000000409 13 6 0.000000293 0.000000296 0.000000196 14 6 -0.000000014 0.000001013 -0.000000166 15 6 -0.000000571 0.000001220 -0.000000386 16 6 0.000000005 0.000000516 -0.000000004 17 6 -0.000000784 0.000000481 -0.000000325 18 6 -0.000000721 0.000000141 -0.000000811 19 6 -0.000002030 -0.000002589 -0.000000854 20 6 -0.000001135 -0.000000697 -0.000000434 21 6 -0.000001193 -0.000000948 -0.000000387 22 6 -0.000001450 -0.000001562 -0.000000749 23 6 -0.000001740 -0.000001924 -0.000000705 24 6 -0.000001602 -0.000001728 -0.000000558 25 6 -0.000001248 -0.000001094 -0.000000742 26 6 0.000000674 0.000000645 0.000000382 27 6 0.000000575 0.000000394 0.000000071 28 6 0.000000720 0.000000722 0.000000282 29 6 0.000001210 0.000001224 0.000000505 30 6 0.000001368 0.000001565 0.000000419 31 6 0.000000926 0.000001376 0.000000423 32 1 0.000001705 -0.000001575 0.000001051 33 1 0.000001889 0.000000555 0.000000977 34 1 -0.000000307 -0.000000300 -0.000000122 35 1 0.000000204 0.000001479 -0.000000023 36 1 -0.000000759 0.000000549 -0.000000446 37 1 -0.000001031 -0.000000609 -0.000000512 38 1 -0.000001597 -0.000001682 -0.000000735 39 1 -0.000001820 -0.000001997 -0.000000809 40 1 -0.000001262 -0.000000894 -0.000000600 41 1 0.000000091 0.000000026 0.000000066 42 1 0.000001322 0.000001466 0.000000611 43 1 0.000001641 0.000001967 0.000000725 44 1 0.000000971 0.000000662 0.000000496 45 1 0.000000606 -0.000000141 0.000000335 46 1 -0.000000863 0.000000766 -0.000000526 47 1 -0.000000856 0.000001578 -0.000000590 48 1 -0.000000403 0.000001446 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002992 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000065 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= -5.91D-12 DEPred=-1.21D-11 R= 4.89D-01 Trust test= 4.89D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00105 0.00184 0.00268 0.00350 0.00694 Eigenvalues --- 0.00871 0.01147 0.01388 0.01696 0.01762 Eigenvalues --- 0.01838 0.01888 0.01954 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02239 Eigenvalues --- 0.02248 0.02256 0.02268 0.02281 0.02292 Eigenvalues --- 0.02304 0.02317 0.02322 0.02334 0.02434 Eigenvalues --- 0.02513 0.02616 0.02769 0.03762 0.04618 Eigenvalues --- 0.04951 0.05004 0.05368 0.05507 0.05596 Eigenvalues --- 0.05703 0.05998 0.06488 0.06758 0.07247 Eigenvalues --- 0.07650 0.08191 0.08305 0.09558 0.12795 Eigenvalues --- 0.15094 0.15600 0.15855 0.15922 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16029 0.16113 0.16203 0.16855 0.17239 Eigenvalues --- 0.19128 0.19547 0.21096 0.22049 0.22300 Eigenvalues --- 0.22821 0.23050 0.23097 0.23863 0.24295 Eigenvalues --- 0.24446 0.24628 0.24908 0.25008 0.25013 Eigenvalues --- 0.25683 0.25757 0.25955 0.26353 0.27957 Eigenvalues --- 0.29623 0.29868 0.30663 0.31175 0.32207 Eigenvalues --- 0.33629 0.34631 0.34775 0.35002 0.35050 Eigenvalues --- 0.35137 0.35186 0.35430 0.35859 0.35952 Eigenvalues --- 0.35994 0.36019 0.36031 0.36051 0.36207 Eigenvalues --- 0.36498 0.36520 0.36601 0.37222 0.38692 Eigenvalues --- 0.39248 0.40791 0.41880 0.42633 0.42938 Eigenvalues --- 0.43575 0.44365 0.46142 0.46513 0.47248 Eigenvalues --- 0.47393 0.47630 0.48097 0.48202 0.48383 Eigenvalues --- 0.48855 0.50195 0.51222 0.52270 0.52844 Eigenvalues --- 0.53199 0.53695 0.55001 0.56242 0.61276 Eigenvalues --- 0.64572 0.69787 1.29442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.22981170D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31824 0.68176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 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0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 0.00000 -0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 -0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 0.00000 -0.00000 0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 0.00000 2.08919 A71 2.10431 0.00000 -0.00000 0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 -0.00000 0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 -0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A79 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 -0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 0.00000 2.05654 A83 2.15130 -0.00000 -0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 -0.00000 0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13456 D3 0.00570 0.00000 0.00000 -0.00000 0.00000 0.00570 D4 -3.11531 0.00000 -0.00000 0.00000 -0.00000 -3.11532 D5 1.20135 0.00000 -0.00000 0.00000 -0.00000 1.20135 D6 -0.89672 -0.00000 -0.00000 0.00000 -0.00000 -0.89672 D7 -2.97703 0.00000 -0.00000 0.00000 -0.00000 -2.97703 D8 0.00637 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D11 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D12 -3.07260 0.00000 -0.00000 0.00000 -0.00000 -3.07260 D13 0.07971 0.00000 -0.00000 0.00000 -0.00000 0.07971 D14 -1.37886 0.00000 0.00000 -0.00000 0.00000 -1.37886 D15 2.76644 0.00000 0.00001 -0.00000 0.00000 2.76644 D16 0.71755 -0.00000 0.00000 -0.00000 0.00000 0.71756 D17 1.67708 0.00000 0.00001 -0.00000 0.00000 1.67709 D18 -0.46080 0.00000 0.00001 -0.00000 0.00000 -0.46080 D19 -2.50969 -0.00000 0.00001 -0.00000 0.00000 -2.50968 D20 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D21 3.13090 0.00000 0.00000 0.00000 0.00000 3.13090 D22 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00231 D23 -3.13556 -0.00000 -0.00000 0.00000 -0.00000 -3.13556 D24 0.00632 0.00000 0.00000 -0.00000 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-3.07746 D43 -0.95224 -0.00000 -0.00000 -0.00000 -0.00000 -0.95224 D44 1.11024 0.00000 -0.00000 -0.00000 -0.00000 1.11024 D45 1.08041 -0.00000 -0.00000 -0.00000 -0.00000 1.08041 D46 -3.07756 -0.00000 -0.00000 -0.00000 -0.00000 -3.07757 D47 -1.01508 0.00000 -0.00000 -0.00000 -0.00000 -1.01508 D48 0.07562 0.00000 0.00000 0.00000 0.00000 0.07562 D49 -3.07067 0.00000 0.00000 0.00000 0.00000 -3.07067 D50 2.16634 -0.00000 0.00000 0.00000 0.00000 2.16634 D51 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D52 -2.01397 0.00000 0.00000 0.00000 0.00000 -2.01397 D53 1.12293 0.00000 0.00000 -0.00000 0.00000 1.12293 D54 1.01671 -0.00000 -0.00000 -0.00000 -0.00000 1.01671 D55 3.11233 -0.00000 -0.00000 -0.00000 -0.00000 3.11232 D56 -1.07348 -0.00000 -0.00000 -0.00000 -0.00000 -1.07348 D57 -1.10932 -0.00000 -0.00000 -0.00000 -0.00000 -1.10933 D58 0.98629 -0.00000 -0.00000 -0.00000 -0.00000 0.98629 D59 3.08367 -0.00000 -0.00000 -0.00000 -0.00000 3.08367 D60 3.09220 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.296721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090842 6.694012 2 9 0 -1.723569 11.016850 3.033704 3 9 0 2.311080 9.211219 -0.086311 4 8 0 1.182467 8.320950 4.470131 5 7 0 1.081536 11.278821 4.989412 6 7 0 2.355158 11.067797 5.378245 7 7 0 2.183464 13.004701 4.225256 8 7 0 -0.474356 7.323295 6.509529 9 7 0 3.564425 4.011024 12.041782 10 6 0 2.971852 12.129518 4.897512 11 6 0 1.001232 12.430685 4.301013 12 6 0 0.044780 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252294 8.309448 4.388237 15 6 0 -1.246137 7.079334 3.480131 16 6 0 -1.420545 7.885674 5.816487 17 6 0 -2.169510 7.369001 8.064575 18 6 0 -0.874059 7.026976 7.792591 19 6 0 2.813722 4.524075 11.323211 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191071 6.311948 10.084731 22 6 0 0.701816 5.700176 10.942719 23 6 0 1.886971 5.155128 10.439305 24 6 0 2.162996 5.231910 9.071957 25 6 0 1.260683 5.843352 8.221580 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216690 9.193190 1.985000 28 6 0 1.305862 9.653684 0.684412 29 6 0 0.399077 10.549144 0.148834 30 6 0 -0.633365 11.001700 0.958257 31 6 0 -0.719155 10.539121 2.255742 32 1 0 4.028210 12.281040 5.043833 33 1 0 0.073647 12.798906 3.895186 34 1 0 1.028591 7.882517 5.322466 35 1 0 -2.084133 8.959728 4.117382 36 1 0 -2.727621 7.220857 8.972581 37 1 0 -1.093673 6.747416 10.489821 38 1 0 0.493878 5.647036 12.001423 39 1 0 3.079490 4.810993 8.684757 40 1 0 1.467169 5.898153 7.163156 41 1 0 1.944554 8.498199 2.371683 42 1 0 0.505968 10.884638 -0.871750 43 1 0 -1.366772 11.708201 0.598870 44 1 0 -0.910048 10.827572 5.197705 45 1 0 0.190137 9.913121 6.237514 46 1 0 -0.388024 6.452611 3.714424 47 1 0 -2.155317 6.497327 3.620382 48 1 0 -1.183268 7.378032 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831693 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378465 3.429583 5.616913 3.004803 0.000000 6 N 6.182121 4.704836 5.771499 3.121705 1.348271 7 N 7.489361 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223432 7.404594 2.810609 4.514172 9 N 9.329669 12.577359 13.255321 9.032114 10.426962 10 C 7.350264 5.172890 5.813053 4.229626 2.074951 11 C 6.307658 3.321075 5.597256 4.117204 1.344296 12 C 3.965850 2.911060 5.887554 2.415682 1.440250 13 C 3.993448 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753677 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962737 4.296267 17 C 1.712975 6.230195 9.481898 5.006195 5.942443 18 C 2.538971 6.267996 8.774573 4.116116 5.455306 19 C 8.173561 11.465560 12.345006 8.002622 9.420408 20 C 3.976234 7.543411 9.508922 4.793167 6.229241 21 C 4.690851 8.614037 10.868148 6.119349 7.228529 22 C 6.061819 9.833719 11.685746 6.999563 8.167456 23 C 6.750438 10.111316 11.288062 6.793364 8.237092 24 C 6.282528 9.221249 9.986527 5.628536 7.375762 25 C 4.970175 7.911062 9.025902 4.496441 6.326399 26 C 5.198973 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500253 4.068766 1.341734 4.015355 4.606997 29 C 7.731222 3.612043 2.345440 4.924647 4.942608 30 C 6.820062 2.344410 3.600930 4.776706 4.389520 31 C 5.518323 1.357313 4.053500 3.666056 3.355978 32 H 8.263901 6.222681 6.220186 4.910163 3.112923 33 H 6.232707 2.673548 5.807747 4.648885 2.126930 34 H 4.167093 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119546 10.555263 6.063914 6.844150 37 H 4.413465 8.615017 11.380564 6.625216 7.451152 38 H 6.757562 10.685128 12.732593 8.021492 9.012804 39 H 7.105235 9.670390 9.842971 5.803583 7.712341 40 H 4.909903 7.309873 8.015196 3.633646 5.815967 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902532 43 H 7.251847 2.556108 4.497887 5.740971 5.045338 44 H 3.700233 2.319600 6.396021 3.345315 2.052662 45 H 3.617042 3.891644 6.706849 2.577473 2.053653 46 H 4.227978 4.804096 5.416703 2.555040 5.203605 47 H 3.541502 4.577847 6.407299 3.897240 5.934151 48 H 4.647014 3.727066 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675349 0.000000 9 N 9.780752 11.995472 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830589 0.000000 11 C 2.202501 1.316399 5.756765 11.720928 2.080831 12 C 2.435731 3.585620 3.288210 9.919174 3.463119 13 C 3.210723 4.413598 2.959805 9.975284 4.228166 14 C 4.647829 5.820343 2.465272 10.012691 5.718016 15 C 5.699123 6.886752 3.135668 10.288727 6.730881 16 C 4.957207 6.459515 1.300712 8.866631 6.176397 17 C 6.431958 8.090109 2.300827 7.744172 7.689370 18 C 5.708341 7.603126 1.376160 6.844832 7.014874 19 C 8.852865 11.076967 6.466732 1.158931 9.957779 20 C 6.183376 8.269087 2.455417 5.378752 7.478785 21 C 7.159078 9.206780 3.726278 4.819549 8.411625 22 C 7.906218 10.033727 4.865293 3.500815 9.112301 23 C 7.796999 10.015893 5.071485 2.586650 8.973881 24 C 6.909271 9.160088 4.230314 3.503487 8.102915 25 C 6.047914 8.252699 2.851616 4.822717 7.313918 26 C 3.660009 4.168026 4.416992 11.331579 4.287131 27 C 4.040342 4.525594 5.179528 11.554461 4.492809 28 C 5.013263 4.953491 6.521647 12.881404 5.162896 29 C 5.607316 5.082422 7.185223 13.935876 5.627317 30 C 5.335909 4.756029 6.661274 13.759924 5.457773 31 C 4.413719 4.287570 5.338180 12.519252 4.809557 32 H 2.093536 2.144024 6.855699 10.843411 1.077154 33 H 3.225135 2.145373 6.092406 12.481163 3.138843 34 H 3.450928 5.364174 1.995168 8.158929 4.689761 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317981 8.950346 3.339809 7.701485 8.554830 37 H 7.529166 9.441293 4.069142 5.620881 8.761816 38 H 8.758739 10.837837 5.823077 3.479429 9.931186 39 H 7.113739 9.371599 4.865501 3.484929 8.241093 40 H 5.540727 7.723170 2.495551 5.635666 6.799053 41 H 3.976285 4.878664 4.934906 10.782835 4.541104 42 H 6.520390 5.769587 8.253938 14.945235 6.396460 43 H 6.091412 5.237915 7.413480 14.645937 6.122049 44 H 3.279005 3.905812 3.767050 10.645545 4.105402 45 H 2.599796 4.192899 2.687516 8.939244 3.800784 46 H 5.620791 7.057151 2.928849 9.535622 6.701920 47 H 6.657602 7.844540 3.443112 10.479367 7.722726 48 H 5.898798 6.796930 4.135817 11.232188 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059649 4.642835 4.775281 3.903996 4.685472 18 C 6.701337 4.261541 4.243361 3.657516 4.328798 19 C 10.728974 8.843288 8.894505 8.885685 9.193786 20 C 7.539326 5.241582 5.256565 4.914257 5.440707 21 C 8.503642 6.289272 6.503721 6.129131 6.732220 22 C 9.460532 7.365758 7.566240 7.320388 7.834974 23 C 9.560173 7.552847 7.595948 7.511334 7.870771 24 C 8.714011 6.707566 6.562459 6.562978 6.804681 25 C 7.670145 5.508650 5.308896 5.204921 5.503920 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986441 3.631132 2.524537 3.557025 3.573419 28 C 4.569939 4.767813 3.792909 4.697814 4.577775 29 C 4.598193 5.104471 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661539 2.620547 1.920115 2.501497 3.035406 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929073 5.585219 5.825831 4.937391 5.690503 37 H 8.659649 6.449503 6.798066 6.300351 7.019200 38 H 10.274805 8.229384 8.528039 8.252160 8.814281 39 H 9.033055 7.165533 6.900346 7.033038 7.137545 40 H 7.147233 5.020196 4.586389 4.572745 4.724604 41 H 4.480694 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040620 43 H 4.453682 5.044309 4.676126 5.091555 5.453680 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277347 6.743692 27 C 4.831656 7.194112 6.541547 10.561881 7.379019 28 C 6.074319 8.471410 7.885295 11.906745 8.755039 29 C 6.521302 8.908979 8.511966 12.922796 9.527379 30 C 5.825090 8.127484 7.909772 12.699382 9.051040 31 C 4.495735 6.774638 6.558647 11.440323 7.717163 32 H 7.043094 8.465504 7.693706 10.053661 7.990195 33 H 5.483052 7.204126 7.028734 11.452354 8.019249 34 H 2.498466 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595801 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871970 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832546 6.940995 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468240 8.672358 8.596875 13.568334 9.808873 44 H 3.049305 4.665501 4.602093 9.545803 5.747068 45 H 2.623376 3.921560 3.446826 7.860619 4.308936 46 H 2.745622 4.789288 4.146996 8.477268 5.020547 47 H 2.700051 4.528892 4.396530 9.376495 5.559693 48 H 3.427317 5.715034 5.377689 10.154612 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015263 7.911951 6.700143 27 C 8.711429 9.628446 9.393109 8.173873 7.079426 28 C 10.088311 11.010357 10.757910 9.520383 8.445684 29 C 10.817770 11.836896 11.713370 10.535963 9.383819 30 C 10.270440 11.383249 11.420367 10.341289 9.107790 31 C 8.912964 10.044805 10.136566 9.106815 7.846096 32 H 8.879361 9.442963 9.191010 8.330370 7.694226 33 H 8.970015 10.022689 10.224529 9.403392 8.276864 34 H 5.160759 6.037933 5.861528 4.729829 3.552031 35 H 6.797329 8.060485 8.379222 7.515487 6.143617 36 H 2.914975 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296487 9.101428 8.733039 7.457214 6.460432 42 H 11.892849 12.903438 12.754389 11.557526 10.424626 43 H 10.976492 12.139631 12.262291 11.233647 9.970240 44 H 6.692594 7.867241 8.214275 7.467587 6.220799 45 H 5.283450 6.336377 6.570600 5.817214 4.652484 46 H 6.374903 7.348616 7.216862 6.058133 4.837756 47 H 6.758731 7.900334 8.039857 7.068860 5.767822 48 H 7.786845 8.873844 8.856181 7.736193 6.466011 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772238 6.334910 6.329211 33 H 3.348084 4.237516 4.660456 4.382064 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235673 8.262807 9.533173 9.935403 9.105497 37 H 8.309248 9.146123 10.504771 11.118338 10.448039 38 H 10.029827 10.650182 12.032759 12.826672 12.324553 39 H 8.139299 8.219515 9.518558 10.628875 10.573975 40 H 5.883787 6.142744 7.490271 8.483705 8.304168 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616185 4.721980 5.487672 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331263 5.207680 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756335 9.310305 8.046221 5.279229 5.197182 37 H 9.072890 9.301262 9.026205 5.700352 6.817867 38 H 10.971884 10.242538 10.818360 7.063409 8.931862 39 H 9.411344 8.364091 9.786820 4.994542 8.045863 40 H 7.099388 7.196647 7.761567 2.741932 5.591218 41 H 3.357700 5.078572 4.931271 3.150424 4.414838 42 H 3.376614 7.024974 5.155095 6.903201 5.941830 43 H 2.128704 7.013677 3.759008 6.533451 4.522017 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252110 46 H 4.351663 7.432432 6.365633 2.576282 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200019 7.616002 5.753000 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843089 10.147191 7.398545 5.472325 42 H 10.990462 12.196752 13.897885 11.612021 9.505191 43 H 9.597249 11.068644 13.046760 11.520516 9.212911 44 H 5.528259 6.684899 8.665999 8.017179 5.814923 45 H 4.821015 5.454536 7.177352 6.353666 4.313652 46 H 5.806215 6.818420 8.372637 6.278756 3.955113 47 H 5.431120 6.955489 8.830803 7.476284 5.102221 48 H 6.719071 8.079677 9.865094 7.988532 5.618503 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440115 6.187556 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900835 48 H 3.322964 5.107476 4.707066 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245306161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847035414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000011 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3019 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2031 1002. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 0.000001199 -0.000000278 2 9 0.000001240 0.000001527 0.000000521 3 9 0.000000568 0.000000445 0.000000231 4 8 -0.000000049 -0.000000141 -0.000000009 5 7 0.000001226 -0.000000159 0.000000668 6 7 0.000001204 -0.000000921 0.000000732 7 7 0.000002003 -0.000000548 0.000001162 8 7 -0.000000635 0.000000078 -0.000000219 9 7 -0.000002258 -0.000003130 -0.000000903 10 6 0.000001704 -0.000001067 0.000000999 11 6 0.000001830 -0.000000018 0.000000963 12 6 0.000000784 0.000000150 0.000000416 13 6 0.000000342 0.000000463 0.000000122 14 6 -0.000000050 0.000000990 -0.000000115 15 6 -0.000000579 0.000001194 -0.000000421 16 6 -0.000000344 0.000000731 -0.000000303 17 6 -0.000000525 0.000000469 -0.000000383 18 6 -0.000000729 -0.000000052 -0.000000352 19 6 -0.000002205 -0.000002457 -0.000001009 20 6 -0.000001114 -0.000000655 -0.000000595 21 6 -0.000001180 -0.000000874 -0.000000622 22 6 -0.000001445 -0.000001523 -0.000000672 23 6 -0.000001697 -0.000001947 -0.000000749 24 6 -0.000001692 -0.000001716 -0.000000707 25 6 -0.000001363 -0.000001108 -0.000000545 26 6 0.000000580 0.000000750 0.000000245 27 6 0.000000427 0.000000456 0.000000224 28 6 0.000000674 0.000000747 0.000000325 29 6 0.000001139 0.000001268 0.000000501 30 6 0.000001315 0.000001521 0.000000602 31 6 0.000001100 0.000001227 0.000000429 32 1 0.000001734 -0.000001575 0.000001071 33 1 0.000002064 0.000000480 0.000001055 34 1 -0.000000279 -0.000000288 -0.000000129 35 1 0.000000253 0.000001422 0.000000014 36 1 -0.000000744 0.000000541 -0.000000440 37 1 -0.000001016 -0.000000556 -0.000000480 38 1 -0.000001577 -0.000001648 -0.000000700 39 1 -0.000001851 -0.000002043 -0.000000790 40 1 -0.000001271 -0.000000948 -0.000000587 41 1 0.000000121 0.000000021 0.000000061 42 1 0.000001335 0.000001467 0.000000586 43 1 0.000001649 0.000001957 0.000000708 44 1 0.000001079 0.000000623 0.000000511 45 1 0.000000608 -0.000000120 0.000000333 46 1 -0.000000873 0.000000757 -0.000000536 47 1 -0.000000847 0.000001582 -0.000000597 48 1 -0.000000396 0.000001428 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= -1.23D-11 DEPred=-3.30D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00229 0.00251 0.00340 0.00680 Eigenvalues --- 0.00851 0.01138 0.01373 0.01697 0.01734 Eigenvalues --- 0.01832 0.01875 0.01954 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02230 0.02238 Eigenvalues --- 0.02243 0.02256 0.02268 0.02281 0.02291 Eigenvalues --- 0.02306 0.02317 0.02319 0.02334 0.02434 Eigenvalues --- 0.02513 0.02617 0.02763 0.03753 0.04624 Eigenvalues --- 0.04775 0.05010 0.05362 0.05462 0.05587 Eigenvalues --- 0.05702 0.05994 0.06469 0.06746 0.07123 Eigenvalues --- 0.07676 0.08163 0.08298 0.09542 0.12781 Eigenvalues --- 0.14776 0.15558 0.15838 0.15919 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16030 0.16116 0.16185 0.16833 0.17254 Eigenvalues --- 0.19096 0.19534 0.20896 0.22046 0.22266 Eigenvalues --- 0.22849 0.22907 0.23117 0.23783 0.24270 Eigenvalues --- 0.24418 0.24635 0.24897 0.25006 0.25018 Eigenvalues --- 0.25587 0.25717 0.25942 0.26399 0.27964 Eigenvalues --- 0.29581 0.29793 0.30629 0.31207 0.32201 Eigenvalues --- 0.33639 0.34605 0.34752 0.34992 0.35047 Eigenvalues --- 0.35128 0.35179 0.35429 0.35852 0.35953 Eigenvalues --- 0.35991 0.36017 0.36031 0.36037 0.36202 Eigenvalues --- 0.36498 0.36518 0.36602 0.37221 0.38385 Eigenvalues --- 0.39238 0.40801 0.41711 0.42604 0.42934 Eigenvalues --- 0.43546 0.44293 0.46142 0.46506 0.47110 Eigenvalues --- 0.47271 0.47633 0.48094 0.48136 0.48379 Eigenvalues --- 0.48863 0.50040 0.51171 0.52208 0.52837 Eigenvalues --- 0.53182 0.53693 0.54962 0.56250 0.61261 Eigenvalues --- 0.64299 0.69387 1.29122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.25078506D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64877 0.35123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 -0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24578 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 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D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.166292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900800 8.090844 6.694012 2 9 0 -1.723571 11.016848 3.033703 3 9 0 2.311084 9.211224 -0.086309 4 8 0 1.182468 8.320951 4.470131 5 7 0 1.081533 11.278822 4.989413 6 7 0 2.355155 11.067801 5.378246 7 7 0 2.183457 13.004704 4.225258 8 7 0 -0.474356 7.323292 6.509527 9 7 0 3.564422 4.011020 12.041781 10 6 0 2.971847 12.129523 4.897514 11 6 0 1.001226 12.430687 4.301015 12 6 0 0.044778 10.309820 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246133 7.079331 3.480130 16 6 0 -1.420545 7.885672 5.816485 17 6 0 -2.169508 7.369004 8.064575 18 6 0 -0.874058 7.026976 7.792590 19 6 0 2.813720 4.524071 11.323210 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191063 6.311963 10.084733 22 6 0 0.701823 5.700189 10.942721 23 6 0 1.886970 5.155125 10.439304 24 6 0 2.162987 5.231892 9.071954 25 6 0 1.260676 5.843336 8.221577 26 6 0 0.183185 9.635529 2.803988 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305865 9.653687 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028204 12.281047 5.043835 33 1 0 0.073640 12.798906 3.895188 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959725 4.117380 36 1 0 -2.727618 7.220862 8.972582 37 1 0 -1.093658 6.747444 10.489824 38 1 0 0.493892 5.647062 12.001426 39 1 0 3.079475 4.810963 8.684752 40 1 0 1.467155 5.898125 7.163151 41 1 0 1.944557 8.498202 2.371684 42 1 0 0.505970 10.884641 -0.871749 43 1 0 -1.366772 11.708200 0.598870 44 1 0 -0.910051 10.827569 5.197705 45 1 0 0.190135 9.913120 6.237514 46 1 0 -0.388020 6.452609 3.714424 47 1 0 -2.155313 6.497324 3.620379 48 1 0 -1.183263 7.378030 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831689 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378460 3.429582 5.616913 3.004803 0.000000 6 N 6.182117 4.704835 5.771497 3.121706 1.348271 7 N 7.489355 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577359 13.255322 9.032115 10.426965 10 C 7.350258 5.172889 5.813051 4.229627 2.074951 11 C 6.307652 3.321074 5.597256 4.117205 1.344297 12 C 3.965845 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790718 2.436165 3.824311 15 C 3.753680 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230192 9.481898 5.006194 5.942438 18 C 2.538971 6.267995 8.774573 4.116116 5.455304 19 C 8.173560 11.465561 12.345006 8.002623 9.420410 20 C 3.976234 7.543411 9.508922 4.793166 6.229240 21 C 4.690851 8.614032 10.868144 6.119344 7.228518 22 C 6.061819 9.833715 11.685743 6.999559 8.167448 23 C 6.750437 10.111317 11.288062 6.793365 8.237094 24 C 6.282528 9.221254 9.986531 5.628541 7.375775 25 C 4.970174 7.911067 9.025907 4.496447 6.326412 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344410 3.600930 4.776706 4.389520 31 C 5.518321 1.357313 4.053500 3.666056 3.355978 32 H 8.263896 6.222680 6.220184 4.910164 3.112923 33 H 6.232700 2.673547 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119543 10.555263 6.063912 6.844144 37 H 4.413465 8.615006 11.380556 6.625207 7.451131 38 H 6.757563 10.685120 12.732588 8.021485 9.012790 39 H 7.105234 9.670399 9.842980 5.803592 7.712361 40 H 4.909902 7.309883 8.015205 3.633660 5.815990 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902531 43 H 7.251845 2.556107 4.497887 5.740971 5.045337 44 H 3.700226 2.319600 6.396021 3.345315 2.052662 45 H 3.617037 3.891644 6.706849 2.577473 2.053653 46 H 4.227980 4.804097 5.416705 2.555040 5.203606 47 H 3.541507 4.577847 6.407300 3.897240 5.934151 48 H 4.647017 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780756 11.995477 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830595 0.000000 11 C 2.202501 1.316399 5.756766 11.720932 2.080831 12 C 2.435732 3.585620 3.288211 9.919176 3.463119 13 C 3.210723 4.413598 2.959806 9.975285 4.228166 14 C 4.647829 5.820343 2.465271 10.012690 5.718016 15 C 5.699123 6.886752 3.135667 10.288725 6.730881 16 C 4.957207 6.459514 1.300712 8.866630 6.176396 17 C 6.431954 8.090104 2.300827 7.744171 7.689365 18 C 5.708340 7.603124 1.376160 6.844832 7.014872 19 C 8.852868 11.076971 6.466732 1.158931 9.957784 20 C 6.183376 8.269087 2.455417 5.378752 7.478786 21 C 7.159067 9.206768 3.726277 4.819548 8.411613 22 C 7.906209 10.033717 4.865292 3.500815 9.112291 23 C 7.797002 10.015896 5.071484 2.586650 8.973885 24 C 6.909286 9.160103 4.230315 3.503487 8.102932 25 C 6.047929 8.252714 2.851617 4.822716 7.313935 26 C 3.660008 4.168026 4.416993 11.331580 4.287131 27 C 4.040341 4.525595 5.179528 11.554461 4.492809 28 C 5.013262 4.953491 6.521647 12.881405 5.162895 29 C 5.607314 5.082421 7.185223 13.935877 5.627316 30 C 5.335908 4.756028 6.661274 13.759925 5.457772 31 C 4.413718 4.287570 5.338180 12.519253 4.809556 32 H 2.093536 2.144024 6.855702 10.843418 1.077154 33 H 3.225135 2.145373 6.092407 12.481166 3.138843 34 H 3.450929 5.364176 1.995169 8.158929 4.689763 35 H 5.073562 5.880971 3.315368 10.917508 6.018235 36 H 7.317976 8.950340 3.339809 7.701483 8.554825 37 H 7.529144 9.441269 4.069139 5.620881 8.761793 38 H 8.758723 10.837819 5.823075 3.479428 9.931169 39 H 7.113765 9.371624 4.865502 3.484928 8.241121 40 H 5.540756 7.723197 2.495554 5.635666 6.799082 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520389 5.769585 8.253938 14.945236 6.396458 43 H 6.091410 5.237914 7.413481 14.645937 6.122048 44 H 3.279005 3.905812 3.767050 10.645545 4.105402 45 H 2.599796 4.192899 2.687517 8.939246 3.800784 46 H 5.620792 7.057152 2.928847 9.535619 6.701921 47 H 6.657602 7.844540 3.443111 10.479365 7.722726 48 H 5.898797 6.796930 4.135815 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505336 1.499263 2.477733 17 C 7.059644 4.642831 4.775280 3.903996 4.685474 18 C 6.701335 4.261539 4.243360 3.657516 4.328799 19 C 10.728977 8.843289 8.894506 8.885685 9.193784 20 C 7.539326 5.241581 5.256564 4.914256 5.440706 21 C 8.503630 6.289263 6.503716 6.129129 6.732222 22 C 9.460523 7.365751 7.566236 7.320387 7.834975 23 C 9.560175 7.552848 7.595948 7.511334 7.870769 24 C 8.714023 6.707575 6.562464 6.562979 6.804677 25 C 7.670158 5.508660 5.308902 5.204922 5.503916 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661540 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929066 5.585214 5.825829 4.937391 5.690506 37 H 8.659627 6.449486 6.798056 6.300348 7.019203 38 H 10.274789 8.229372 8.528033 8.252158 8.814282 39 H 9.033077 7.165547 6.900355 7.033040 7.137540 40 H 7.147257 5.020214 4.586400 4.572747 4.724598 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044309 4.676126 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277347 6.743691 27 C 4.831656 7.194111 6.541546 10.561881 7.379019 28 C 6.074319 8.471410 7.885294 11.906745 8.755038 29 C 6.521302 8.908978 8.511966 12.922797 9.527378 30 C 5.825089 8.127483 7.909771 12.699383 9.051039 31 C 4.495734 6.774636 6.558646 11.440323 7.717162 32 H 7.043094 8.465500 7.693706 10.053666 7.990196 33 H 5.483050 7.204120 7.028731 11.452356 8.019248 34 H 2.498466 4.243901 3.233194 7.104560 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665087 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832546 6.940995 42 H 7.578770 9.968740 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568334 9.808872 44 H 3.049303 4.665495 4.602090 9.545804 5.747067 45 H 2.623375 3.921555 3.446824 7.860620 4.308935 46 H 2.745622 4.789289 4.146995 8.477265 5.020546 47 H 2.700051 4.528896 4.396531 9.376493 5.559693 48 H 3.427317 5.715036 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012204 9.055101 9.015263 7.911956 6.700148 27 C 8.711424 9.628442 9.393109 8.173878 7.079431 28 C 10.088306 11.010354 10.757911 9.520387 8.445689 29 C 10.817766 11.836892 11.713370 10.535968 9.383824 30 C 10.270435 11.383244 11.420367 10.341293 9.107795 31 C 8.912959 10.044801 10.136566 9.106819 7.846101 32 H 8.879349 9.442953 9.191014 8.330388 7.694244 33 H 8.970004 10.022680 10.224530 9.403403 8.276875 34 H 5.160754 6.037929 5.861528 4.729834 3.552037 35 H 6.797327 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237329 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296483 9.101424 8.733039 7.457219 6.460437 42 H 11.892844 12.903434 12.754389 11.557531 10.424630 43 H 10.976487 12.139626 12.262291 11.233651 9.970244 44 H 6.692584 7.867234 8.214275 7.467595 6.220807 45 H 5.283439 6.336369 6.570601 5.817223 4.652494 46 H 6.374905 7.348616 7.216859 6.058128 4.837751 47 H 6.758735 7.900337 8.039856 7.068854 5.767815 48 H 7.786846 8.873844 8.856179 7.736190 6.466008 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176476 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105495 37 H 8.309238 9.146114 10.504763 11.118329 10.448030 38 H 10.029820 10.650176 12.032753 12.826665 12.324546 39 H 8.139308 8.219523 9.518566 10.628883 10.573984 40 H 5.883797 6.142755 7.490281 8.483714 8.304178 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331264 5.207681 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756333 9.310299 8.046214 5.279228 5.197182 37 H 9.072880 9.301238 9.026184 5.700343 6.817864 38 H 10.971877 10.242520 10.818345 7.063404 8.931860 39 H 9.411352 8.364122 9.786839 4.994551 8.045866 40 H 7.099398 7.196678 7.761588 2.741946 5.591221 41 H 3.357700 5.078572 4.931272 3.150424 4.414838 42 H 3.376614 7.024971 5.155095 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365633 2.576281 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753000 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279468 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469163 0.000000 41 H 8.187348 8.843081 10.147185 7.398554 5.472336 42 H 10.990461 12.196743 13.897879 11.612029 9.505201 43 H 9.597247 11.068634 13.046753 11.520525 9.212920 44 H 5.528253 6.684882 8.665987 8.017192 5.814938 45 H 4.821010 5.454517 7.177339 6.353681 4.313672 46 H 5.806217 6.818423 8.372639 6.278749 3.955103 47 H 5.431124 6.955497 8.830808 7.476275 5.102209 48 H 6.719073 8.079679 9.865095 7.988527 5.618498 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187557 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707067 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246012136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847741378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000008 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2618 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2375 621. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 0.000001143 -0.000000226 2 9 0.000001267 0.000001514 0.000000503 3 9 0.000000564 0.000000445 0.000000228 4 8 -0.000000053 -0.000000143 -0.000000014 5 7 0.000001267 -0.000000214 0.000000690 6 7 0.000001102 -0.000000896 0.000000706 7 7 0.000002109 -0.000000542 0.000001163 8 7 -0.000000573 0.000000158 -0.000000450 9 7 -0.000002357 -0.000003055 -0.000000998 10 6 0.000001691 -0.000001031 0.000000976 11 6 0.000001810 -0.000000074 0.000001018 12 6 0.000000833 0.000000207 0.000000420 13 6 0.000000294 0.000000440 0.000000109 14 6 -0.000000062 0.000000981 -0.000000096 15 6 -0.000000585 0.000001212 -0.000000418 16 6 -0.000000339 0.000000742 -0.000000269 17 6 -0.000000713 0.000000537 -0.000000385 18 6 -0.000000830 -0.000000036 -0.000000332 19 6 -0.000001967 -0.000002624 -0.000000788 20 6 -0.000001096 -0.000000686 -0.000000494 21 6 -0.000001210 -0.000000889 -0.000000523 22 6 -0.000001561 -0.000001481 -0.000000678 23 6 -0.000001757 -0.000001912 -0.000000758 24 6 -0.000001626 -0.000001714 -0.000000759 25 6 -0.000001307 -0.000001101 -0.000000647 26 6 0.000000610 0.000000730 0.000000234 27 6 0.000000410 0.000000457 0.000000248 28 6 0.000000727 0.000000706 0.000000334 29 6 0.000001129 0.000001284 0.000000475 30 6 0.000001284 0.000001543 0.000000611 31 6 0.000001062 0.000001237 0.000000481 32 1 0.000001734 -0.000001579 0.000001071 33 1 0.000002021 0.000000502 0.000001034 34 1 -0.000000278 -0.000000289 -0.000000124 35 1 0.000000276 0.000001410 0.000000018 36 1 -0.000000727 0.000000532 -0.000000448 37 1 -0.000001014 -0.000000583 -0.000000499 38 1 -0.000001581 -0.000001674 -0.000000686 39 1 -0.000001805 -0.000002043 -0.000000801 40 1 -0.000001262 -0.000000927 -0.000000618 41 1 0.000000119 0.000000022 0.000000055 42 1 0.000001339 0.000001472 0.000000566 43 1 0.000001650 0.000001962 0.000000703 44 1 0.000001082 0.000000625 0.000000513 45 1 0.000000600 -0.000000125 0.000000334 46 1 -0.000000869 0.000000750 -0.000000539 47 1 -0.000000839 0.000001582 -0.000000600 48 1 -0.000000396 0.000001421 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003055 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000019 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= -2.32D-11 DEPred=-6.17D-12 R= 3.76D+00 Trust test= 3.76D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00182 0.00252 0.00352 0.00685 Eigenvalues --- 0.00856 0.01139 0.01372 0.01697 0.01748 Eigenvalues --- 0.01838 0.01875 0.01954 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02268 0.02281 0.02291 Eigenvalues --- 0.02305 0.02317 0.02319 0.02335 0.02432 Eigenvalues --- 0.02514 0.02617 0.02768 0.03757 0.04621 Eigenvalues --- 0.04886 0.05009 0.05360 0.05485 0.05587 Eigenvalues --- 0.05703 0.05991 0.06478 0.06748 0.07226 Eigenvalues --- 0.07666 0.08181 0.08323 0.09544 0.12784 Eigenvalues --- 0.14882 0.15596 0.15856 0.15921 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16030 0.16116 0.16201 0.16864 0.17250 Eigenvalues --- 0.19109 0.19526 0.20925 0.22048 0.22301 Eigenvalues --- 0.22844 0.23010 0.23117 0.23812 0.24287 Eigenvalues --- 0.24428 0.24633 0.24917 0.25005 0.25019 Eigenvalues --- 0.25683 0.25764 0.25957 0.26357 0.27969 Eigenvalues --- 0.29637 0.29808 0.30622 0.31185 0.32203 Eigenvalues --- 0.33625 0.34602 0.34758 0.34991 0.35046 Eigenvalues --- 0.35131 0.35177 0.35429 0.35855 0.35952 Eigenvalues --- 0.35992 0.36017 0.36030 0.36045 0.36205 Eigenvalues --- 0.36498 0.36517 0.36596 0.37238 0.38443 Eigenvalues --- 0.39240 0.40829 0.41840 0.42655 0.42934 Eigenvalues --- 0.43569 0.44285 0.46142 0.46545 0.47138 Eigenvalues --- 0.47277 0.47631 0.48062 0.48161 0.48365 Eigenvalues --- 0.48860 0.50150 0.51218 0.52265 0.52833 Eigenvalues --- 0.53210 0.53689 0.54965 0.56262 0.61272 Eigenvalues --- 0.64425 0.69427 1.29266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.46213640D-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= 1.62104458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 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2.14691 0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 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0.00505 D84 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D85 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 -0.00000 0.00000 -0.00000 -0.00000 -3.11947 D88 0.01369 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D89 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D93 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D95 -0.00333 -0.00000 0.00000 0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 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-0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 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=-6.084832D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900801 8.090844 6.694012 2 9 0 -1.723570 11.016849 3.033703 3 9 0 2.311081 9.211220 -0.086310 4 8 0 1.182467 8.320952 4.470132 5 7 0 1.081535 11.278822 4.989412 6 7 0 2.355157 11.067799 5.378246 7 7 0 2.183463 13.004701 4.225255 8 7 0 -0.474356 7.323295 6.509529 9 7 0 3.564425 4.011021 12.041781 10 6 0 2.971851 12.129519 4.897514 11 6 0 1.001231 12.430686 4.301012 12 6 0 0.044780 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252294 8.309448 4.388237 15 6 0 -1.246136 7.079333 3.480131 16 6 0 -1.420545 7.885675 5.816487 17 6 0 -2.169510 7.369003 8.064575 18 6 0 -0.874059 7.026976 7.792591 19 6 0 2.813722 4.524072 11.323210 20 6 0 0.071479 6.388579 8.713489 21 6 0 -0.191069 6.311950 10.084732 22 6 0 0.701817 5.700177 10.942719 23 6 0 1.886971 5.155126 10.439304 24 6 0 2.162994 5.231906 9.071956 25 6 0 1.260682 5.843349 8.221579 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216691 9.193191 1.985001 28 6 0 1.305863 9.653684 0.684412 29 6 0 0.399077 10.549143 0.148834 30 6 0 -0.633365 11.001699 0.958256 31 6 0 -0.719155 10.539121 2.255742 32 1 0 4.028208 12.281043 5.043835 33 1 0 0.073646 12.798906 3.895183 34 1 0 1.028591 7.882518 5.322467 35 1 0 -2.084133 8.959728 4.117382 36 1 0 -2.727620 7.220860 8.972582 37 1 0 -1.093670 6.747420 10.489822 38 1 0 0.493881 5.647039 12.001423 39 1 0 3.079487 4.810987 8.684755 40 1 0 1.467166 5.898148 7.163155 41 1 0 1.944555 8.498200 2.371684 42 1 0 0.505968 10.884638 -0.871751 43 1 0 -1.366772 11.708200 0.598869 44 1 0 -0.910049 10.827572 5.197704 45 1 0 0.190136 9.913122 6.237514 46 1 0 -0.388023 6.452611 3.714424 47 1 0 -2.155316 6.497326 3.620382 48 1 0 -1.183267 7.378032 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831692 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378463 3.429583 5.616914 3.004802 0.000000 6 N 6.182119 4.704837 5.771500 3.121706 1.348271 7 N 7.489359 4.542715 5.744249 4.795776 2.185598 8 N 2.551627 5.223432 7.404594 2.810609 4.514172 9 N 9.329669 12.577360 13.255320 9.032114 10.426964 10 C 7.350261 5.172891 5.813054 4.229626 2.074951 11 C 6.307656 3.321076 5.597255 4.117203 1.344296 12 C 3.965848 2.911060 5.887554 2.415682 1.440250 13 C 3.993447 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753678 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108102 2.962737 4.296267 17 C 1.712975 6.230194 9.481898 5.006194 5.942441 18 C 2.538971 6.267996 8.774573 4.116116 5.455305 19 C 8.173561 11.465561 12.345005 8.002622 9.420409 20 C 3.976234 7.543412 9.508922 4.793166 6.229241 21 C 4.690851 8.614037 10.868147 6.119348 7.228528 22 C 6.061819 9.833720 11.685745 6.999562 8.167456 23 C 6.750438 10.111317 11.288061 6.793364 8.237093 24 C 6.282528 9.221250 9.986527 5.628537 7.375765 25 C 4.970174 7.911063 9.025902 4.496442 6.326402 26 C 5.198972 2.365698 3.614112 2.345787 2.878112 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731222 3.612043 2.345440 4.924647 4.942608 30 C 6.820062 2.344409 3.600930 4.776706 4.389521 31 C 5.518322 1.357313 4.053500 3.666055 3.355979 32 H 8.263899 6.222682 6.220188 4.910163 3.112923 33 H 6.232706 2.673548 5.807745 4.648884 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119546 10.555263 6.063913 6.844148 37 H 4.413465 8.615016 11.380563 6.625215 7.451150 38 H 6.757563 10.685128 12.732592 8.021491 9.012803 39 H 7.105235 9.670392 9.842972 5.803584 7.712345 40 H 4.909903 7.309875 8.015196 3.633649 5.815971 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902532 43 H 7.251846 2.556107 4.497887 5.740971 5.045338 44 H 3.700231 2.319600 6.396021 3.345315 2.052662 45 H 3.617040 3.891644 6.706849 2.577473 2.053653 46 H 4.227979 4.804096 5.416703 2.555040 5.203605 47 H 3.541504 4.577847 6.407299 3.897240 5.934151 48 H 4.647015 3.727066 4.682896 3.259813 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675350 0.000000 9 N 9.780753 11.995474 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830591 0.000000 11 C 2.202501 1.316399 5.756765 11.720931 2.080831 12 C 2.435731 3.585620 3.288211 9.919176 3.463119 13 C 3.210724 4.413598 2.959806 9.975285 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699124 6.886752 3.135667 10.288725 6.730881 16 C 4.957207 6.459515 1.300712 8.866631 6.176396 17 C 6.431956 8.090108 2.300827 7.744172 7.689368 18 C 5.708340 7.603126 1.376160 6.844832 7.014873 19 C 8.852866 11.076969 6.466732 1.158931 9.957781 20 C 6.183376 8.269087 2.455417 5.378752 7.478785 21 C 7.159076 9.206779 3.726278 4.819549 8.411623 22 C 7.906216 10.033727 4.865293 3.500815 9.112300 23 C 7.797000 10.015894 5.071485 2.586650 8.973882 24 C 6.909274 9.160091 4.230314 3.503487 8.102918 25 C 6.047916 8.252702 2.851616 4.822717 7.313921 26 C 3.660010 4.168026 4.416993 11.331580 4.287132 27 C 4.040344 4.525594 5.179527 11.554460 4.492810 28 C 5.013265 4.953491 6.521647 12.881404 5.162897 29 C 5.607317 5.082422 7.185223 13.935876 5.627319 30 C 5.335910 4.756030 6.661274 13.759925 5.457775 31 C 4.413720 4.287571 5.338180 12.519253 4.809558 32 H 2.093536 2.144024 6.855700 10.843412 1.077154 33 H 3.225135 2.145373 6.092407 12.481165 3.138843 34 H 3.450928 5.364174 1.995168 8.158929 4.689762 35 H 5.073562 5.880971 3.315367 10.917509 6.018235 36 H 7.317978 8.950344 3.339809 7.701485 8.554828 37 H 7.529162 9.441290 4.069142 5.620881 8.761812 38 H 8.758736 10.837835 5.823077 3.479429 9.931184 39 H 7.113744 9.371604 4.865501 3.484929 8.241098 40 H 5.540732 7.723175 2.495552 5.635666 6.799058 41 H 3.976286 4.878664 4.934905 10.782834 4.541105 42 H 6.520392 5.769587 8.253938 14.945235 6.396462 43 H 6.091413 5.237916 7.413480 14.645937 6.122051 44 H 3.279005 3.905812 3.767051 10.645547 4.105402 45 H 2.599795 4.192899 2.687517 8.939246 3.800784 46 H 5.620792 7.057151 2.928848 9.535621 6.701921 47 H 6.657602 7.844540 3.443111 10.479365 7.722726 48 H 5.898799 6.796930 4.135816 11.232186 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059648 4.642834 4.775281 3.903996 4.685473 18 C 6.701337 4.261541 4.243361 3.657516 4.328798 19 C 10.728976 8.843289 8.894506 8.885685 9.193785 20 C 7.539327 5.241583 5.256565 4.914257 5.440706 21 C 8.503641 6.289272 6.503721 6.129131 6.732220 22 C 9.460532 7.365758 7.566240 7.320388 7.834973 23 C 9.560174 7.552848 7.595948 7.511334 7.870770 24 C 8.714013 6.707568 6.562460 6.562978 6.804679 25 C 7.670148 5.508653 5.308898 5.204921 5.503918 26 C 3.274627 2.526941 1.516902 2.515737 3.005705 27 C 3.986440 3.631132 2.524537 3.557025 3.573419 28 C 4.569938 4.767813 3.792909 4.697814 4.577775 29 C 4.598193 5.104471 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681034 4.707064 5.884522 34 H 4.661539 2.620548 1.920116 2.501497 3.035406 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929072 5.585218 5.825830 4.937391 5.690504 37 H 8.659647 6.449501 6.798065 6.300351 7.019200 38 H 10.274804 8.229383 8.528039 8.252160 8.814280 39 H 9.033060 7.165536 6.900348 7.033038 7.137543 40 H 7.147237 5.020200 4.586390 4.572745 4.724602 41 H 4.480693 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040620 43 H 4.453682 5.044309 4.676126 5.091554 5.453680 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727869 10.277347 6.743692 27 C 4.831656 7.194112 6.541546 10.561880 7.379019 28 C 6.074319 8.471410 7.885294 11.906745 8.755038 29 C 6.521302 8.908978 8.511966 12.922796 9.527378 30 C 5.825089 8.127484 7.909772 12.699382 9.051040 31 C 4.495735 6.774638 6.558647 11.440323 7.717163 32 H 7.043094 8.465502 7.693705 10.053662 7.990194 33 H 5.483052 7.204125 7.028734 11.452356 8.019250 34 H 2.498466 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871970 4.619209 2.667282 3.396724 40 H 3.755350 4.025094 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832545 6.940995 42 H 7.578770 9.968741 9.584198 13.946310 10.596233 43 H 6.468240 8.672357 8.596875 13.568334 9.808873 44 H 3.049305 4.665500 4.602093 9.545805 5.747069 45 H 2.623375 3.921558 3.446826 7.860621 4.308937 46 H 2.745622 4.789288 4.146996 8.477266 5.020547 47 H 2.700051 4.528893 4.396530 9.376493 5.559692 48 H 3.427316 5.715034 5.377689 10.154611 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055105 9.015263 7.911951 6.700144 27 C 8.711428 9.628445 9.393108 8.173873 7.079427 28 C 10.088310 11.010356 10.757910 9.520383 8.445684 29 C 10.817770 11.836895 11.713370 10.535963 9.383820 30 C 10.270439 11.383248 11.420367 10.341289 9.107790 31 C 8.912964 10.044805 10.136567 9.106815 7.846097 32 H 8.879359 9.442961 9.191010 8.330373 7.694229 33 H 8.970015 10.022690 10.224531 9.403395 8.276866 34 H 5.160758 6.037932 5.861528 4.729829 3.552031 35 H 6.797329 8.060485 8.379222 7.515487 6.143618 36 H 2.914976 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296486 9.101427 8.733038 7.457214 6.460432 42 H 11.892848 12.903437 12.754389 11.557526 10.424626 43 H 10.976492 12.139630 12.262291 11.233647 9.970240 44 H 6.692594 7.867242 8.214276 7.467590 6.220801 45 H 5.283449 6.336377 6.570602 5.817217 4.652487 46 H 6.374903 7.348615 7.216860 6.058131 4.837755 47 H 6.758731 7.900333 8.039856 7.068858 5.767819 48 H 7.786845 8.873843 8.856180 7.736192 6.466010 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348083 4.237514 4.660454 4.382063 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235673 8.262806 9.533172 9.935403 9.105496 37 H 8.309246 9.146121 10.504770 11.118337 10.448038 38 H 10.029826 10.650181 12.032758 12.826671 12.324553 39 H 8.139300 8.219515 9.518558 10.628875 10.573976 40 H 5.883788 6.142745 7.490272 8.483706 8.304169 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721980 5.487672 5.324553 47 H 3.997924 4.616556 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331263 5.207679 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756334 9.310302 8.046220 5.279228 5.197182 37 H 9.072889 9.301257 9.026204 5.700350 6.817867 38 H 10.971883 10.242534 10.818360 7.063408 8.931862 39 H 9.411345 8.364096 9.786824 4.994543 8.045864 40 H 7.099389 7.196652 7.761571 2.741934 5.591219 41 H 3.357700 5.078573 4.931270 3.150424 4.414838 42 H 3.376614 7.024976 5.155093 6.903201 5.941830 43 H 2.128704 7.013679 3.759007 6.533451 4.522017 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379846 3.252110 46 H 4.351662 7.432432 6.365632 2.576282 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513065 48 H 3.200019 7.616004 5.752999 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279464 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843088 10.147189 7.398546 5.472326 42 H 10.990461 12.196751 13.897884 11.612021 9.505192 43 H 9.597249 11.068643 13.046759 11.520517 9.212912 44 H 5.528258 6.684898 8.665999 8.017183 5.814926 45 H 4.821013 5.454534 7.177351 6.353670 4.313656 46 H 5.806216 6.818420 8.372637 6.278753 3.955110 47 H 5.431121 6.955490 8.830803 7.476281 5.102218 48 H 6.719071 8.079677 9.865094 7.988530 5.618502 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440115 6.187556 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900834 48 H 3.322964 5.107476 4.707066 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245255657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846984909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2091 328. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 0.000001141 -0.000000209 2 9 0.000001250 0.000001519 0.000000506 3 9 0.000000546 0.000000457 0.000000243 4 8 -0.000000056 -0.000000142 0.000000002 5 7 0.000001368 -0.000000284 0.000000767 6 7 0.000001012 -0.000000878 0.000000631 7 7 0.000002206 -0.000000472 0.000001173 8 7 -0.000000561 0.000000156 -0.000000561 9 7 -0.000002388 -0.000003036 -0.000001024 10 6 0.000001669 -0.000001055 0.000000993 11 6 0.000001763 -0.000000142 0.000001025 12 6 0.000000869 0.000000253 0.000000418 13 6 0.000000310 0.000000433 0.000000120 14 6 -0.000000074 0.000000979 -0.000000078 15 6 -0.000000579 0.000001213 -0.000000404 16 6 -0.000000315 0.000000683 -0.000000171 17 6 -0.000000811 0.000000569 -0.000000401 18 6 -0.000000867 0.000000023 -0.000000414 19 6 -0.000002063 -0.000002555 -0.000000892 20 6 -0.000001077 -0.000000699 -0.000000441 21 6 -0.000001184 -0.000000911 -0.000000386 22 6 -0.000001408 -0.000001529 -0.000000729 23 6 -0.000001779 -0.000001910 -0.000000712 24 6 -0.000001637 -0.000001765 -0.000000600 25 6 -0.000001214 -0.000001157 -0.000000704 26 6 0.000000636 0.000000709 0.000000249 27 6 0.000000424 0.000000456 0.000000227 28 6 0.000000736 0.000000699 0.000000333 29 6 0.000001143 0.000001279 0.000000470 30 6 0.000001290 0.000001550 0.000000575 31 6 0.000001038 0.000001249 0.000000499 32 1 0.000001732 -0.000001574 0.000001066 33 1 0.000001981 0.000000529 0.000001012 34 1 -0.000000276 -0.000000279 -0.000000138 35 1 0.000000267 0.000001414 0.000000008 36 1 -0.000000718 0.000000530 -0.000000434 37 1 -0.000001012 -0.000000546 -0.000000514 38 1 -0.000001568 -0.000001642 -0.000000731 39 1 -0.000001845 -0.000002049 -0.000000810 40 1 -0.000001290 -0.000000937 -0.000000634 41 1 0.000000116 0.000000026 0.000000052 42 1 0.000001338 0.000001472 0.000000573 43 1 0.000001646 0.000001966 0.000000701 44 1 0.000001061 0.000000618 0.000000514 45 1 0.000000595 -0.000000121 0.000000317 46 1 -0.000000878 0.000000754 -0.000000540 47 1 -0.000000840 0.000001583 -0.000000603 48 1 -0.000000395 0.000001424 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000042 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 Trust test= 0.00D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00147 0.00239 0.00249 0.00353 0.00675 Eigenvalues --- 0.00852 0.01138 0.01373 0.01698 0.01741 Eigenvalues --- 0.01836 0.01876 0.01953 0.02112 0.02125 Eigenvalues --- 0.02182 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02243 0.02256 0.02268 0.02281 0.02292 Eigenvalues --- 0.02307 0.02317 0.02318 0.02335 0.02433 Eigenvalues --- 0.02514 0.02617 0.02767 0.03754 0.04623 Eigenvalues --- 0.04833 0.05010 0.05356 0.05479 0.05587 Eigenvalues --- 0.05703 0.05993 0.06469 0.06749 0.07212 Eigenvalues --- 0.07667 0.08183 0.08321 0.09544 0.12782 Eigenvalues --- 0.14797 0.15591 0.15854 0.15918 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16030 0.16118 0.16198 0.16837 0.17250 Eigenvalues --- 0.19100 0.19542 0.20882 0.22049 0.22298 Eigenvalues --- 0.22874 0.22985 0.23134 0.23802 0.24302 Eigenvalues --- 0.24425 0.24636 0.24911 0.25005 0.25017 Eigenvalues --- 0.25664 0.25761 0.25951 0.26374 0.27921 Eigenvalues --- 0.29633 0.29805 0.30619 0.31202 0.32195 Eigenvalues --- 0.33623 0.34625 0.34756 0.34993 0.35045 Eigenvalues --- 0.35132 0.35181 0.35428 0.35855 0.35952 Eigenvalues --- 0.35992 0.36013 0.36031 0.36048 0.36206 Eigenvalues --- 0.36499 0.36516 0.36595 0.37227 0.38477 Eigenvalues --- 0.39239 0.40803 0.41825 0.42600 0.42940 Eigenvalues --- 0.43582 0.44295 0.46142 0.46514 0.47116 Eigenvalues --- 0.47276 0.47628 0.48024 0.48181 0.48375 Eigenvalues --- 0.48859 0.50141 0.51201 0.52164 0.52832 Eigenvalues --- 0.53198 0.53690 0.54988 0.56261 0.61282 Eigenvalues --- 0.64425 0.69475 1.29292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.27798167D-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= 1.46640619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09509 A66 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20135 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89672 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 -0.00000 -0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07260 -0.00000 0.00000 -0.00000 -0.00000 -3.07261 D13 0.07971 -0.00000 0.00000 -0.00000 -0.00000 0.07971 D14 -1.37886 0.00000 0.00000 0.00000 0.00000 -1.37885 D15 2.76644 -0.00000 0.00000 0.00000 0.00000 2.76644 D16 0.71756 0.00000 0.00000 0.00000 0.00000 0.71756 D17 1.67709 0.00000 0.00000 0.00000 0.00000 1.67709 D18 -0.46080 0.00000 0.00000 0.00000 0.00000 -0.46080 D19 -2.50968 0.00000 0.00000 0.00000 0.00000 -2.50968 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 -0.00000 0.00000 -0.00000 -0.00000 -3.13556 D24 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D25 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 0.00000 0.00000 0.00000 0.00000 0.01032 D29 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D30 1.23169 -0.00000 0.00000 0.00000 0.00000 1.23169 D31 -2.93765 -0.00000 0.00000 0.00000 0.00000 -2.93765 D32 -0.82784 0.00000 0.00000 0.00000 0.00000 -0.82784 D33 -2.94028 0.00000 0.00000 0.00000 0.00000 -2.94027 D34 -0.82643 0.00000 0.00000 0.00000 0.00000 -0.82643 D35 1.28338 0.00000 0.00000 0.00000 0.00000 1.28338 D36 -0.85698 -0.00000 0.00000 0.00000 0.00000 -0.85698 D37 1.25687 -0.00000 0.00000 0.00000 0.00000 1.25687 D38 -2.91651 0.00000 0.00000 0.00000 0.00000 -2.91651 D39 -0.97029 -0.00000 0.00000 0.00000 0.00000 -0.97028 D40 1.15493 0.00000 0.00000 0.00000 0.00000 1.15493 D41 -3.06578 -0.00000 0.00000 0.00000 0.00000 -3.06577 D42 -3.07746 -0.00000 0.00000 0.00000 0.00000 -3.07746 D43 -0.95224 0.00000 0.00000 0.00000 0.00000 -0.95224 D44 1.11024 -0.00000 0.00000 0.00000 0.00000 1.11024 D45 1.08041 0.00000 0.00000 0.00000 0.00000 1.08041 D46 -3.07757 0.00000 0.00000 0.00000 0.00000 -3.07756 D47 -1.01508 -0.00000 0.00000 0.00000 0.00000 -1.01508 D48 0.07562 -0.00000 0.00000 -0.00000 -0.00000 0.07562 D49 -3.07067 0.00000 0.00000 -0.00000 -0.00000 -3.07068 D50 2.16634 0.00000 0.00000 -0.00000 -0.00000 2.16634 D51 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D52 -2.01397 -0.00000 0.00000 -0.00000 -0.00000 -2.01397 D53 1.12293 -0.00000 0.00000 -0.00000 -0.00000 1.12293 D54 1.01671 -0.00000 0.00000 0.00000 0.00000 1.01671 D55 3.11232 -0.00000 0.00000 0.00000 0.00000 3.11233 D56 -1.07348 -0.00000 0.00000 0.00000 0.00000 -1.07348 D57 -1.10933 0.00000 0.00000 0.00000 0.00000 -1.10932 D58 0.98629 0.00000 0.00000 0.00000 0.00000 0.98630 D59 3.08367 0.00000 0.00000 0.00000 0.00000 3.08367 D60 3.09220 -0.00000 0.00000 0.00000 0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D62 1.00201 -0.00000 0.00000 0.00000 0.00000 1.00201 D63 2.29731 -0.00000 0.00000 -0.00002 -0.00002 2.29729 D64 -0.85194 -0.00000 0.00000 -0.00001 -0.00001 -0.85195 D65 -1.84657 -0.00000 0.00000 -0.00002 -0.00002 -1.84659 D66 1.28736 -0.00000 0.00000 -0.00001 -0.00001 1.28735 D67 0.24528 -0.00000 0.00000 -0.00002 -0.00002 0.24526 D68 -2.90397 0.00000 0.00000 -0.00001 -0.00001 -2.90398 D69 -0.01015 0.00000 0.00000 -0.00000 -0.00000 -0.01015 D70 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D71 3.10880 -0.00000 0.00000 -0.00001 -0.00001 3.10879 D72 -0.02235 -0.00000 0.00000 -0.00001 -0.00001 -0.02235 D73 2.91608 -0.00000 0.00000 -0.00006 -0.00006 2.91602 D74 -0.22538 -0.00000 0.00000 -0.00006 -0.00006 -0.22544 D75 -0.23647 -0.00000 0.00000 -0.00006 -0.00006 -0.23654 D76 2.90524 -0.00000 0.00000 -0.00006 -0.00006 2.90518 D77 3.13365 0.00000 0.00000 -0.00000 -0.00000 3.13364 D78 -0.02485 -0.00000 0.00000 -0.00001 -0.00001 -0.02486 D79 -0.00807 0.00000 0.00000 -0.00000 -0.00000 -0.00807 D80 3.11662 -0.00000 0.00000 -0.00001 -0.00001 3.11661 D81 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D82 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D83 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D84 3.13941 -0.00000 0.00000 0.00000 0.00000 3.13941 D85 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D87 -3.11947 0.00000 0.00000 0.00000 0.00000 -3.11947 D88 0.01368 0.00000 0.00000 0.00000 0.00000 0.01369 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13284 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D95 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00334 D96 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D97 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.047288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090851 6.694010 2 9 0 -1.723579 11.016834 3.033698 3 9 0 2.311103 9.211248 -0.086301 4 8 0 1.182473 8.320956 4.470133 5 7 0 1.081517 11.278827 4.989417 6 7 0 2.355140 11.067812 5.378253 7 7 0 2.183432 13.004718 4.225270 8 7 0 -0.474353 7.323281 6.509520 9 7 0 3.564412 4.011001 12.041779 10 6 0 2.971826 12.129540 4.897526 11 6 0 1.001205 12.430693 4.301022 12 6 0 0.044769 10.309817 5.235367 13 6 0 0.064245 9.133171 4.230339 14 6 0 -1.252288 8.309436 4.388229 15 6 0 -1.246117 7.079321 3.480125 16 6 0 -1.420541 7.885664 5.816479 17 6 0 -2.169500 7.369014 8.064575 18 6 0 -0.874053 7.026976 7.792587 19 6 0 2.813713 4.524057 11.323208 20 6 0 0.071483 6.388576 8.713486 21 6 0 -0.191028 6.312024 10.084740 22 6 0 0.701854 5.700246 10.942728 23 6 0 1.886966 5.155115 10.439302 24 6 0 2.162953 5.231821 9.071942 25 6 0 1.260646 5.843269 8.221564 26 6 0 0.183187 9.635531 2.803988 27 6 0 1.216702 9.193204 1.985005 28 6 0 1.305877 9.653701 0.684418 29 6 0 0.399086 10.549154 0.148838 30 6 0 -0.633364 11.001699 0.958256 31 6 0 -0.719157 10.539116 2.255740 32 1 0 4.028182 12.281071 5.043850 33 1 0 0.073618 12.798906 3.895194 34 1 0 1.028597 7.882520 5.322467 35 1 0 -2.084130 8.959710 4.117370 36 1 0 -2.727607 7.220876 8.972584 37 1 0 -1.093594 6.747561 10.489835 38 1 0 0.493948 5.647168 12.001441 39 1 0 3.079414 4.810840 8.684734 40 1 0 1.467100 5.898012 7.163131 41 1 0 1.944570 8.498218 2.371690 42 1 0 0.505979 10.884652 -0.871745 43 1 0 -1.366776 11.708194 0.598868 44 1 0 -0.910064 10.827560 5.197702 45 1 0 0.190124 9.913117 6.237515 46 1 0 -0.388002 6.452603 3.714424 47 1 0 -2.155294 6.497310 3.620369 48 1 0 -1.183242 7.378020 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655279 4.216188 4.777814 0.000000 5 N 5.378440 3.429584 5.616910 3.004804 0.000000 6 N 6.182098 4.704836 5.771492 3.121706 1.348271 7 N 7.489333 4.542716 5.744246 4.795780 2.185598 8 N 2.551627 5.223432 7.404596 2.810610 4.514176 9 N 9.329666 12.577364 13.255326 9.032119 10.426978 10 C 7.350238 5.172891 5.813047 4.229628 2.074951 11 C 6.307630 3.321077 5.597255 4.117206 1.344297 12 C 3.965826 2.911061 5.887553 2.415683 1.440249 13 C 3.993438 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790720 2.436165 3.824311 15 C 3.753691 3.991400 5.469764 2.901693 5.033060 16 C 1.733004 4.199992 7.108105 2.962737 4.296263 17 C 1.712975 6.230182 9.481899 5.006189 5.942419 18 C 2.538970 6.267990 8.774573 4.116113 5.455296 19 C 8.173558 11.465564 12.345010 8.002626 9.420420 20 C 3.976234 7.543408 9.508923 4.793166 6.229238 21 C 4.690852 8.614008 10.868129 6.119324 7.228472 22 C 6.061819 9.833697 11.685730 6.999543 8.167411 23 C 6.750436 10.111318 11.288065 6.793367 8.237101 24 C 6.282526 9.221275 9.986551 5.628566 7.375825 25 C 4.970172 7.911089 9.025927 4.496474 6.326464 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633979 3.659862 28 C 7.500251 4.068766 1.341734 4.015355 4.606994 29 C 7.731218 3.612043 2.345440 4.924647 4.942605 30 C 6.820054 2.344409 3.600930 4.776706 4.389519 31 C 5.518312 1.357313 4.053500 3.666055 3.355978 32 H 8.263876 6.222682 6.220178 4.910165 3.112923 33 H 6.232678 2.673550 5.807747 4.648887 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352893 6.087051 3.347110 4.019962 36 H 2.445148 7.119533 10.555263 6.063907 6.844122 37 H 4.413466 8.614962 11.380526 6.625170 7.451045 38 H 6.757564 10.685090 12.732565 8.021459 9.012729 39 H 7.105232 9.670435 9.843015 5.803634 7.712445 40 H 4.909897 7.309924 8.015244 3.633719 5.816087 41 H 6.505838 4.498556 2.585435 2.239571 3.915245 42 H 8.755117 4.498987 2.583733 5.963711 5.902529 43 H 7.251837 2.556107 4.497887 5.740970 5.045337 44 H 3.700204 2.319601 6.396020 3.345315 2.052662 45 H 3.617016 3.891644 6.706848 2.577474 2.053653 46 H 4.227990 4.804098 5.416715 2.555040 5.203607 47 H 3.541526 4.577845 6.407306 3.897240 5.934151 48 H 4.647027 3.727068 4.682900 3.259808 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780772 11.995493 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830613 0.000000 11 C 2.202501 1.316399 5.756769 11.720945 2.080831 12 C 2.435731 3.585620 3.288214 9.919184 3.463119 13 C 3.210723 4.413599 2.959807 9.975289 4.228166 14 C 4.647830 5.820344 2.465271 10.012690 5.718016 15 C 5.699123 6.886754 3.135662 10.288718 6.730882 16 C 4.957204 6.459511 1.300712 8.866630 6.176394 17 C 6.431936 8.090083 2.300828 7.744169 7.689345 18 C 5.708332 7.603116 1.376160 6.844831 7.014864 19 C 8.852882 11.076985 6.466732 1.158931 9.957799 20 C 6.183374 8.269084 2.455417 5.378751 7.478783 21 C 7.159016 9.206715 3.726272 4.819548 8.411558 22 C 7.906168 10.033674 4.865289 3.500814 9.112247 23 C 7.797011 10.015905 5.071485 2.586650 8.973895 24 C 6.909347 9.160163 4.230319 3.503487 8.102996 25 C 6.047990 8.252772 2.851622 4.822716 7.313997 26 C 3.660007 4.168027 4.416993 11.331584 4.287131 27 C 4.040338 4.525594 5.179529 11.554466 4.492806 28 C 5.013258 4.953490 6.521648 12.881409 5.162891 29 C 5.607311 5.082420 7.185224 13.935882 5.627313 30 C 5.335906 4.756029 6.661274 13.759930 5.457771 31 C 4.413717 4.287571 5.338180 12.519257 4.809556 32 H 2.093536 2.144024 6.855705 10.843438 1.077154 33 H 3.225135 2.145374 6.092409 12.481177 3.138843 34 H 3.450930 5.364178 1.995170 8.158932 4.689764 35 H 5.073563 5.880972 3.315368 10.917509 6.018235 36 H 7.317954 8.950315 3.339809 7.701478 8.554801 37 H 7.529051 9.441170 4.069130 5.620882 8.761692 38 H 8.758655 10.837745 5.823071 3.479428 9.931093 39 H 7.113866 9.371726 4.865509 3.484928 8.241231 40 H 5.540870 7.723304 2.495564 5.635667 6.799198 41 H 3.976280 4.878664 4.934907 10.782840 4.541101 42 H 6.520385 5.769584 8.253939 14.945241 6.396456 43 H 6.091409 5.237915 7.413481 14.645942 6.122047 44 H 3.279005 3.905811 3.767052 10.645553 4.105402 45 H 2.599797 4.192899 2.687521 8.939255 3.800784 46 H 5.620792 7.057156 2.928839 9.535609 6.701924 47 H 6.657602 7.844541 3.443107 10.479357 7.722727 48 H 5.898795 6.796932 4.135811 11.232177 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861869 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059624 4.642814 4.775273 3.903996 4.685482 18 C 6.701326 4.261532 4.243356 3.657515 4.328799 19 C 10.728987 8.843296 8.894509 8.885684 9.193778 20 C 7.539323 5.241579 5.256563 4.914256 5.440705 21 C 8.503582 6.289226 6.503694 6.129123 6.732228 22 C 9.460485 7.365723 7.566220 7.320382 7.834978 23 C 9.560182 7.552852 7.595950 7.511334 7.870764 24 C 8.714074 6.707612 6.562487 6.562984 6.804663 25 C 7.670209 5.508700 5.308927 5.204927 5.503902 26 C 3.274629 2.526941 1.516902 2.515738 3.005708 27 C 3.986441 3.631131 2.524537 3.557028 3.573424 28 C 4.569938 4.767811 3.792909 4.697816 4.577781 29 C 4.598192 5.104469 4.333103 5.071076 5.083690 30 C 3.985966 4.385458 3.832047 4.404096 4.703226 31 C 3.274276 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126780 6.639811 7.571107 33 H 1.077356 2.827094 3.681036 4.707064 5.884525 34 H 4.661542 2.620549 1.920116 2.501498 3.035404 35 H 4.647660 2.757702 2.158325 1.090038 2.155043 36 H 7.929043 5.585196 5.825822 4.937392 5.690515 37 H 8.659537 6.449416 6.798016 6.300336 7.019215 38 H 10.274724 8.229326 8.528006 8.252151 8.814291 39 H 9.033163 7.165609 6.900393 7.033048 7.137519 40 H 7.147352 5.020291 4.586450 4.572758 4.724571 41 H 4.480694 3.884815 2.719075 3.784438 3.663657 42 H 5.421533 6.151421 5.412401 6.114784 6.040625 43 H 4.453682 5.044308 4.676126 5.091554 5.453683 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157062 2.841162 4.206708 46 H 6.165350 4.168772 2.766973 2.156115 1.088133 47 H 6.755132 4.688679 3.499455 2.165371 1.088582 48 H 5.812254 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586092 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258191 1.427720 2.792105 24 C 5.521083 4.934829 3.752698 2.447982 2.416780 25 C 4.140601 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727865 10.277351 6.743690 27 C 4.831657 7.194109 6.541545 10.561885 7.379019 28 C 6.074320 8.471408 7.885293 11.906749 8.755039 29 C 6.521302 8.908974 8.511964 12.922801 9.527378 30 C 5.825088 8.127477 7.909768 12.699386 9.051038 31 C 4.495732 6.774629 6.558643 11.440327 7.717161 32 H 7.043092 8.465480 7.693698 10.053683 7.990193 33 H 5.483046 7.204099 7.028722 11.452364 8.019244 34 H 2.498467 4.243898 3.233192 7.104563 3.827133 35 H 2.116813 4.256528 4.325155 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821040 2.725007 2.720555 4.572257 2.154459 38 H 6.850539 5.055455 4.635703 2.665087 3.396883 39 H 6.158817 5.871963 4.619209 2.667281 3.396724 40 H 3.755357 4.025085 2.674280 4.583379 2.142896 41 H 4.854459 7.114044 6.284530 9.832550 6.940996 42 H 7.578770 9.968737 9.584196 13.946315 10.596233 43 H 6.468238 8.672349 8.596870 13.568338 9.808871 44 H 3.049299 4.665477 4.602083 9.545810 5.747064 45 H 2.623372 3.921535 3.446815 7.860628 4.308932 46 H 2.745621 4.789296 4.146995 8.477256 5.020542 47 H 2.700054 4.528912 4.396536 9.376486 5.559694 48 H 3.427317 5.715043 5.377689 10.154603 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012183 9.055085 9.015265 7.911978 6.700171 27 C 8.711407 9.628428 9.393112 8.173899 7.079454 28 C 10.088289 11.010339 10.757913 9.520408 8.445710 29 C 10.817747 11.836876 11.713372 10.535989 9.383845 30 C 10.270414 11.383228 11.420369 10.341315 9.107816 31 C 8.912937 10.044784 10.136568 9.106841 7.846123 32 H 8.879292 9.442906 9.191025 8.330458 7.694311 33 H 8.969958 10.022644 10.224535 9.403448 8.276920 34 H 5.160735 6.037915 5.861530 4.729856 3.552064 35 H 6.797321 8.060479 8.379222 7.515495 6.143626 36 H 2.914984 4.237332 5.264306 5.280511 4.285790 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296467 9.101411 8.733042 7.457240 6.460459 42 H 11.892826 12.903419 12.754392 11.557551 10.424651 43 H 10.976466 12.139609 12.262293 11.233672 9.970265 44 H 6.692549 7.867207 8.214279 7.467628 6.220842 45 H 5.283397 6.336338 6.570607 5.817265 4.652540 46 H 6.374910 7.348619 7.216851 6.058109 4.837731 47 H 6.758755 7.900351 8.039851 7.068832 5.767791 48 H 7.786849 8.873845 8.856173 7.736177 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176857 5.176473 5.772233 6.334905 6.329209 33 H 3.348086 4.237518 4.660457 4.382066 3.515022 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031680 36 H 7.235666 8.262803 9.533170 9.935399 9.105489 37 H 8.309199 9.146080 10.504729 11.118293 10.447990 38 H 10.029793 10.650152 12.032728 12.826639 12.324519 39 H 8.139346 8.219561 9.518603 10.628920 10.574021 40 H 5.883843 6.142799 7.490321 8.483754 8.304218 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359491 3.616194 4.721990 5.487681 5.324560 47 H 3.997925 4.616559 5.528320 5.915558 5.449095 48 H 2.664475 3.042593 3.799995 4.217545 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902232 4.150439 0.000000 34 H 4.417800 5.331265 5.207682 0.000000 35 H 2.797024 7.017846 4.409611 3.507373 0.000000 36 H 7.756325 9.310275 8.046190 5.279224 5.197183 37 H 9.072839 9.301133 9.026099 5.700310 6.817850 38 H 10.971848 10.242438 10.818284 7.063381 8.931853 39 H 9.411389 8.364242 9.786915 4.994588 8.045876 40 H 7.099440 7.196800 7.761672 2.742007 5.591233 41 H 3.357700 5.078568 4.931272 3.150424 4.414839 42 H 3.376614 7.024968 5.155096 6.903202 5.941830 43 H 2.128704 7.013675 3.759010 6.533451 4.522015 44 H 2.962227 5.150014 2.559368 3.528064 2.456504 45 H 4.131972 4.665054 3.718578 2.379848 3.252112 46 H 4.351667 7.432435 6.365637 2.576279 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513064 48 H 3.200022 7.616001 5.753003 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279490 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293857 4.941992 4.287730 0.000000 40 H 4.756013 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843050 10.147162 7.398591 5.472381 42 H 10.990458 12.196708 13.897853 11.612065 9.505239 43 H 9.597240 11.068593 13.046724 11.520561 9.212959 44 H 5.528234 6.684815 8.665943 8.017247 5.815003 45 H 4.820988 5.454440 7.177289 6.353748 4.313757 46 H 5.806225 6.818435 8.372647 6.278721 3.955067 47 H 5.431142 6.955531 8.830832 7.476239 5.102163 48 H 6.719082 8.079686 9.865100 7.988509 5.618477 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474888 7.182285 6.118871 1.768567 0.000000 46 H 3.380587 6.440125 6.187562 4.648969 4.321501 47 H 4.729876 6.819842 6.074911 4.773851 4.900835 48 H 3.322965 5.107482 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247089346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848818590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000041 0.000012 -0.000019 Rot= 1.000000 -0.000001 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000369 0.000001262 -0.000000263 2 9 0.000001225 0.000001548 0.000000554 3 9 0.000000564 0.000000434 0.000000223 4 8 0.000000063 -0.000000183 0.000000044 5 7 0.000001086 -0.000000139 0.000000551 6 7 0.000001347 -0.000000865 0.000000873 7 7 0.000002008 -0.000000675 0.000001232 8 7 -0.000000646 0.000000010 -0.000000016 9 7 -0.000002242 -0.000003127 -0.000000892 10 6 0.000001755 -0.000000992 0.000000882 11 6 0.000001789 -0.000000020 0.000000984 12 6 0.000000752 0.000000044 0.000000390 13 6 0.000000183 0.000000470 0.000000114 14 6 0.000000118 0.000001012 -0.000000165 15 6 -0.000000617 0.000001230 -0.000000399 16 6 -0.000000340 0.000000695 -0.000000231 17 6 -0.000000365 0.000000383 -0.000000454 18 6 -0.000000586 -0.000000058 -0.000000275 19 6 -0.000002118 -0.000002530 -0.000000924 20 6 -0.000001099 -0.000000644 -0.000000731 21 6 -0.000001197 -0.000000852 -0.000000876 22 6 -0.000001602 -0.000001492 -0.000000683 23 6 -0.000001622 -0.000001970 -0.000000799 24 6 -0.000001752 -0.000001600 -0.000000835 25 6 -0.000001552 -0.000001004 -0.000000466 26 6 0.000000595 0.000000712 0.000000265 27 6 0.000000511 0.000000380 0.000000197 28 6 0.000000547 0.000000841 0.000000320 29 6 0.000001226 0.000001221 0.000000491 30 6 0.000001360 0.000001490 0.000000605 31 6 0.000001021 0.000001334 0.000000348 32 1 0.000001729 -0.000001584 0.000001068 33 1 0.000002086 0.000000507 0.000001045 34 1 -0.000000300 -0.000000313 -0.000000139 35 1 0.000000205 0.000001468 -0.000000006 36 1 -0.000000772 0.000000544 -0.000000446 37 1 -0.000001036 -0.000000614 -0.000000447 38 1 -0.000001593 -0.000001694 -0.000000627 39 1 -0.000001804 -0.000002025 -0.000000774 40 1 -0.000001236 -0.000000932 -0.000000525 41 1 0.000000110 0.000000034 0.000000068 42 1 0.000001327 0.000001455 0.000000620 43 1 0.000001646 0.000001957 0.000000718 44 1 0.000001022 0.000000679 0.000000498 45 1 0.000000652 -0.000000157 0.000000350 46 1 -0.000000846 0.000000762 -0.000000527 47 1 -0.000000847 0.000001575 -0.000000586 48 1 -0.000000384 0.000001421 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000063 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 2.00D-11 DEPred=-2.05D-11 R=-9.77D-01 Trust test=-9.77D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00154 0.00170 0.00255 0.00353 0.00689 Eigenvalues --- 0.00858 0.01142 0.01382 0.01698 0.01751 Eigenvalues --- 0.01837 0.01878 0.01955 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02239 Eigenvalues --- 0.02246 0.02256 0.02268 0.02281 0.02293 Eigenvalues --- 0.02306 0.02318 0.02320 0.02335 0.02432 Eigenvalues --- 0.02513 0.02617 0.02771 0.03758 0.04623 Eigenvalues --- 0.04920 0.05007 0.05365 0.05496 0.05588 Eigenvalues --- 0.05703 0.05992 0.06478 0.06749 0.07231 Eigenvalues --- 0.07666 0.08186 0.08323 0.09545 0.12789 Eigenvalues --- 0.14943 0.15593 0.15860 0.15922 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16030 0.16117 0.16206 0.16862 0.17242 Eigenvalues --- 0.19117 0.19544 0.20978 0.22047 0.22313 Eigenvalues --- 0.22837 0.23041 0.23120 0.23805 0.24298 Eigenvalues --- 0.24443 0.24637 0.24912 0.25005 0.25020 Eigenvalues --- 0.25702 0.25753 0.25960 0.26342 0.27927 Eigenvalues --- 0.29635 0.29824 0.30646 0.31192 0.32195 Eigenvalues --- 0.33644 0.34630 0.34770 0.34994 0.35045 Eigenvalues --- 0.35131 0.35185 0.35432 0.35858 0.35954 Eigenvalues --- 0.35993 0.36022 0.36037 0.36043 0.36207 Eigenvalues --- 0.36501 0.36517 0.36634 0.37266 0.38601 Eigenvalues --- 0.39247 0.40828 0.41821 0.42767 0.42964 Eigenvalues --- 0.43554 0.44315 0.46145 0.46585 0.47244 Eigenvalues --- 0.47279 0.47629 0.48075 0.48223 0.48377 Eigenvalues --- 0.48879 0.50189 0.51195 0.52284 0.52856 Eigenvalues --- 0.53235 0.53694 0.54966 0.56273 0.61306 Eigenvalues --- 0.64374 0.69551 1.29253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.22205082D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49075 0.50925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 -0.00000 0.00000 0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.903016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090853 6.694013 2 9 0 -1.723575 11.016841 3.033699 3 9 0 2.311093 9.211232 -0.086305 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081525 11.278827 4.989414 6 7 0 2.355146 11.067810 5.378251 7 7 0 2.183446 13.004711 4.225260 8 7 0 -0.474355 7.323288 6.509525 9 7 0 3.564417 4.011006 12.041777 10 6 0 2.971836 12.129533 4.897520 11 6 0 1.001216 12.430690 4.301014 12 6 0 0.044773 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252290 8.309442 4.388234 15 6 0 -1.246125 7.079327 3.480130 16 6 0 -1.420543 7.885671 5.816484 17 6 0 -2.169503 7.369013 8.064577 18 6 0 -0.874056 7.026978 7.792590 19 6 0 2.813717 4.524060 11.323207 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191049 6.311985 10.084736 22 6 0 0.701835 5.700208 10.942723 23 6 0 1.886968 5.155118 10.439302 24 6 0 2.162973 5.231862 9.071948 25 6 0 1.260664 5.843309 8.221571 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216697 9.193197 1.985004 28 6 0 1.305871 9.653691 0.684415 29 6 0 0.399082 10.549146 0.148835 30 6 0 -0.633364 11.001697 0.958255 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028193 12.281062 5.043844 33 1 0 0.073631 12.798905 3.895184 34 1 0 1.028594 7.882520 5.322468 35 1 0 -2.084131 8.959718 4.117376 36 1 0 -2.727612 7.220875 8.972586 37 1 0 -1.093633 6.747488 10.489829 38 1 0 0.493914 5.647099 12.001431 39 1 0 3.079450 4.810912 8.684743 40 1 0 1.467133 5.898082 7.163142 41 1 0 1.944563 8.498209 2.371688 42 1 0 0.505974 10.884642 -0.871749 43 1 0 -1.366774 11.708194 0.598867 44 1 0 -0.910058 10.827567 5.197703 45 1 0 0.190130 9.913122 6.237514 46 1 0 -0.388010 6.452607 3.714427 47 1 0 -2.155303 6.497317 3.620378 48 1 0 -1.183252 7.378024 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378448 3.429583 5.616912 3.004803 0.000000 6 N 6.182105 4.704837 5.771498 3.121707 1.348271 7 N 7.489342 4.542715 5.744247 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514176 9 N 9.329667 12.577363 13.255321 9.032116 10.426975 10 C 7.350246 5.172891 5.813052 4.229627 2.074951 11 C 6.307640 3.321075 5.597254 4.117204 1.344296 12 C 3.965834 2.911061 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230188 9.481898 5.006191 5.942428 18 C 2.538971 6.267993 8.774573 4.116114 5.455301 19 C 8.173560 11.465564 12.345005 8.002624 9.420419 20 C 3.976234 7.543411 9.508921 4.793166 6.229242 21 C 4.690851 8.614025 10.868137 6.119336 7.228503 22 C 6.061819 9.833710 11.685737 6.999553 8.167437 23 C 6.750437 10.111319 11.288062 6.793365 8.237100 24 C 6.282527 9.221263 9.986537 5.628550 7.375798 25 C 4.970173 7.911076 9.025913 4.496457 6.326435 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606996 29 C 7.731219 3.612043 2.345440 4.924647 4.942607 30 C 6.820057 2.344409 3.600930 4.776706 4.389520 31 C 5.518316 1.357313 4.053500 3.666055 3.355979 32 H 8.263884 6.222682 6.220186 4.910165 3.112923 33 H 6.232689 2.673547 5.807744 4.648884 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119538 10.555262 6.063909 6.844133 37 H 4.413466 8.614992 11.380545 6.625193 7.451101 38 H 6.757563 10.685112 12.732578 8.021475 9.012770 39 H 7.105233 9.670413 9.842990 5.803608 7.712397 40 H 4.909900 7.309899 8.015218 3.633682 5.816030 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251841 2.556107 4.497887 5.740971 5.045338 44 H 3.700214 2.319600 6.396021 3.345315 2.052662 45 H 3.617025 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804098 5.416709 2.555040 5.203606 47 H 3.541518 4.577847 6.407302 3.897240 5.934151 48 H 4.647023 3.727068 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780767 11.995489 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830607 0.000000 11 C 2.202501 1.316399 5.756769 11.720942 2.080831 12 C 2.435731 3.585620 3.288214 9.919183 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135663 10.288718 6.730882 16 C 4.957205 6.459513 1.300712 8.866630 6.176395 17 C 6.431944 8.090094 2.300827 7.744171 7.689355 18 C 5.708336 7.603122 1.376160 6.844831 7.014869 19 C 8.852878 11.076982 6.466732 1.158931 9.957794 20 C 6.183377 8.269088 2.455417 5.378751 7.478786 21 C 7.159049 9.206751 3.726275 4.819548 8.411594 22 C 7.906196 10.033705 4.865290 3.500815 9.112277 23 C 7.797009 10.015904 5.071484 2.586650 8.973893 24 C 6.909313 9.160130 4.230316 3.503487 8.102961 25 C 6.047955 8.252739 2.851618 4.822716 7.313962 26 C 3.660010 4.168026 4.416993 11.331582 4.287132 27 C 4.040343 4.525594 5.179528 11.554462 4.492810 28 C 5.013263 4.953490 6.521647 12.881405 5.162896 29 C 5.607316 5.082421 7.185223 13.935878 5.627317 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287570 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855704 10.843431 1.077154 33 H 3.225135 2.145373 6.092410 12.481176 3.138843 34 H 3.450931 5.364177 1.995169 8.158930 4.689765 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317963 8.950327 3.339809 7.701482 8.554811 37 H 7.529109 9.441234 4.069136 5.620881 8.761756 38 H 8.758699 10.837796 5.823074 3.479428 9.931143 39 H 7.113808 9.371667 4.865504 3.484928 8.241168 40 H 5.540803 7.723240 2.495557 5.635666 6.799129 41 H 3.976286 4.878664 4.934906 10.782835 4.541105 42 H 6.520390 5.769585 8.253938 14.945237 6.396460 43 H 6.091412 5.237915 7.413481 14.645940 6.122049 44 H 3.279005 3.905812 3.767053 10.645553 4.105402 45 H 2.599795 4.192899 2.687521 8.939254 3.800784 46 H 5.620793 7.057153 2.928841 9.535610 6.701922 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898798 6.796931 4.135812 11.232178 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059634 4.642823 4.775276 3.903996 4.685478 18 C 6.701332 4.261537 4.243359 3.657515 4.328798 19 C 10.728986 8.843295 8.894508 8.885684 9.193778 20 C 7.539327 5.241583 5.256564 4.914256 5.440703 21 C 8.503615 6.289251 6.503708 6.129127 6.732222 22 C 9.460513 7.365743 7.566231 7.320385 7.834973 23 C 9.560182 7.552853 7.595949 7.511333 7.870764 24 C 8.714047 6.707592 6.562473 6.562980 6.804668 25 C 7.670180 5.508678 5.308912 5.204923 5.503907 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767812 3.792909 4.697815 4.577778 29 C 4.598192 5.104470 4.333103 5.071076 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929055 5.585205 5.825825 4.937391 5.690510 37 H 8.659596 6.449462 6.798042 6.300344 7.019206 38 H 10.274769 8.229358 8.528023 8.252156 8.814283 39 H 9.033114 7.165574 6.900370 7.033041 7.137527 40 H 7.147295 5.020246 4.586419 4.572750 4.724583 41 H 4.480693 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114783 6.040623 43 H 4.453681 5.044309 4.676125 5.091555 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763919 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277349 6.743691 27 C 4.831656 7.194110 6.541545 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909770 12.699385 9.051039 31 C 4.495733 6.774633 6.558645 11.440325 7.717162 32 H 7.043093 8.465488 7.693702 10.053677 7.990196 33 H 5.483049 7.204111 7.028729 11.452365 8.019249 34 H 2.498466 4.243899 3.233192 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832546 6.940994 42 H 7.578770 9.968739 9.584197 13.946312 10.596232 43 H 6.468239 8.672353 8.596873 13.568337 9.808872 44 H 3.049301 4.665487 4.602088 9.545810 5.747068 45 H 2.623373 3.921545 3.446822 7.860627 4.308936 46 H 2.745621 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528903 4.396532 9.376485 5.559690 48 H 3.427317 5.715039 5.377688 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055096 9.015264 7.911964 6.700157 27 C 8.711417 9.628436 9.393109 8.173885 7.079439 28 C 10.088300 11.010348 10.757911 9.520394 8.445695 29 C 10.817759 11.836886 11.713371 10.535975 9.383831 30 C 10.270428 11.383239 11.420368 10.341301 9.107802 31 C 8.912952 10.044796 10.136568 9.106828 7.846110 32 H 8.879328 9.442937 9.191022 8.330419 7.694272 33 H 8.969991 10.022672 10.224537 9.403424 8.276895 34 H 5.160747 6.037924 5.861529 4.729842 3.552047 35 H 6.797326 8.060482 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264310 5.280518 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733038 7.457225 6.460444 42 H 11.892838 12.903428 12.754390 11.557538 10.424637 43 H 10.976480 12.139621 12.262292 11.233659 9.970252 44 H 6.692574 7.867227 8.214280 7.467611 6.220823 45 H 5.283426 6.336361 6.570607 5.817243 4.652515 46 H 6.374904 7.348613 7.216851 6.058116 4.837739 47 H 6.758740 7.900339 8.039849 7.068840 5.767801 48 H 7.786845 8.873842 8.856173 7.736181 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176478 5.772239 6.334910 6.329212 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309224 9.146101 10.504750 11.118316 10.448016 38 H 10.029811 10.650167 12.032743 12.826656 12.324537 39 H 8.139322 8.219536 9.518578 10.628895 10.573997 40 H 5.883814 6.142770 7.490294 8.483728 8.304192 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324557 47 H 3.997925 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310285 8.046204 5.279225 5.197183 37 H 9.072866 9.301198 9.026156 5.700330 6.817860 38 H 10.971867 10.242491 10.818328 7.063395 8.931858 39 H 9.411366 8.364173 9.786872 4.994565 8.045869 40 H 7.099413 7.196728 7.761621 2.741969 5.591224 41 H 3.357700 5.078573 4.931269 3.150424 4.414838 42 H 3.376614 7.024974 5.155092 6.903201 5.941830 43 H 2.128704 7.013677 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351665 7.432434 6.365633 2.576278 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513064 48 H 3.200021 7.616003 5.753000 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279476 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843069 10.147175 7.398566 5.472352 42 H 10.990459 12.196731 13.897869 11.612041 9.505214 43 H 9.597244 11.068620 13.046744 11.520538 9.212934 44 H 5.528243 6.684860 8.665974 8.017216 5.814965 45 H 4.820998 5.454490 7.177324 6.353711 4.313707 46 H 5.806221 6.818425 8.372638 6.278732 3.955084 47 H 5.431133 6.955508 8.830814 7.476255 5.102186 48 H 6.719078 8.079681 9.865094 7.988515 5.618485 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729873 6.819840 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246507719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848236949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000026 -0.000005 0.000009 Rot= 1.000000 0.000000 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 0.000001168 -0.000000242 2 9 0.000001231 0.000001530 0.000000529 3 9 0.000000537 0.000000456 0.000000251 4 8 -0.000000040 -0.000000143 -0.000000031 5 7 0.000001251 -0.000000207 0.000000694 6 7 0.000001181 -0.000000925 0.000000707 7 7 0.000002056 -0.000000534 0.000001176 8 7 -0.000000599 0.000000125 -0.000000329 9 7 -0.000002339 -0.000003071 -0.000000978 10 6 0.000001662 -0.000001059 0.000000986 11 6 0.000001852 -0.000000014 0.000000965 12 6 0.000000797 0.000000173 0.000000432 13 6 0.000000338 0.000000455 0.000000142 14 6 -0.000000053 0.000000973 -0.000000107 15 6 -0.000000575 0.000001196 -0.000000429 16 6 -0.000000322 0.000000715 -0.000000232 17 6 -0.000000588 0.000000492 -0.000000393 18 6 -0.000000842 -0.000000007 -0.000000396 19 6 -0.000002015 -0.000002587 -0.000000838 20 6 -0.000001142 -0.000000652 -0.000000540 21 6 -0.000001160 -0.000000912 -0.000000499 22 6 -0.000001515 -0.000001491 -0.000000691 23 6 -0.000001800 -0.000001885 -0.000000780 24 6 -0.000001644 -0.000001725 -0.000000724 25 6 -0.000001284 -0.000001129 -0.000000610 26 6 0.000000626 0.000000710 0.000000258 27 6 0.000000443 0.000000446 0.000000208 28 6 0.000000727 0.000000706 0.000000323 29 6 0.000001141 0.000001270 0.000000485 30 6 0.000001302 0.000001548 0.000000567 31 6 0.000001050 0.000001259 0.000000458 32 1 0.000001738 -0.000001578 0.000001072 33 1 0.000002024 0.000000494 0.000001036 34 1 -0.000000288 -0.000000288 -0.000000118 35 1 0.000000249 0.000001434 0.000000005 36 1 -0.000000739 0.000000538 -0.000000444 37 1 -0.000001017 -0.000000572 -0.000000497 38 1 -0.000001572 -0.000001665 -0.000000716 39 1 -0.000001828 -0.000002039 -0.000000795 40 1 -0.000001265 -0.000000932 -0.000000616 41 1 0.000000112 0.000000025 0.000000056 42 1 0.000001335 0.000001470 0.000000578 43 1 0.000001648 0.000001962 0.000000707 44 1 0.000001070 0.000000629 0.000000510 45 1 0.000000603 -0.000000125 0.000000330 46 1 -0.000000869 0.000000756 -0.000000534 47 1 -0.000000851 0.000001580 -0.000000595 48 1 -0.000000398 0.000001431 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000011 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= 0.00D+00 DEPred=-1.90D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00152 0.00219 0.00250 0.00349 0.00680 Eigenvalues --- 0.00854 0.01139 0.01378 0.01698 0.01744 Eigenvalues --- 0.01835 0.01876 0.01955 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02240 Eigenvalues --- 0.02244 0.02256 0.02268 0.02281 0.02293 Eigenvalues --- 0.02307 0.02318 0.02319 0.02335 0.02432 Eigenvalues --- 0.02514 0.02617 0.02767 0.03755 0.04624 Eigenvalues --- 0.04841 0.05009 0.05361 0.05483 0.05587 Eigenvalues --- 0.05703 0.05993 0.06471 0.06748 0.07211 Eigenvalues --- 0.07668 0.08178 0.08313 0.09543 0.12786 Eigenvalues --- 0.14841 0.15582 0.15858 0.15918 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16030 0.16118 0.16200 0.16847 0.17252 Eigenvalues --- 0.19109 0.19544 0.20915 0.22048 0.22295 Eigenvalues --- 0.22860 0.22991 0.23125 0.23810 0.24288 Eigenvalues --- 0.24438 0.24637 0.24911 0.25005 0.25019 Eigenvalues --- 0.25669 0.25756 0.25951 0.26359 0.27913 Eigenvalues --- 0.29623 0.29815 0.30645 0.31193 0.32192 Eigenvalues --- 0.33643 0.34609 0.34763 0.34995 0.35045 Eigenvalues --- 0.35132 0.35183 0.35430 0.35857 0.35953 Eigenvalues --- 0.35993 0.36017 0.36032 0.36047 0.36206 Eigenvalues --- 0.36501 0.36517 0.36603 0.37278 0.38522 Eigenvalues --- 0.39243 0.40814 0.41872 0.42671 0.42948 Eigenvalues --- 0.43573 0.44290 0.46143 0.46518 0.47177 Eigenvalues --- 0.47278 0.47627 0.48059 0.48173 0.48362 Eigenvalues --- 0.48862 0.50121 0.51136 0.52203 0.52851 Eigenvalues --- 0.53237 0.53687 0.54970 0.56262 0.61291 Eigenvalues --- 0.64410 0.69502 1.29300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.80315312D-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= 1.52172752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.178677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090855 6.694013 2 9 0 -1.723577 11.016838 3.033697 3 9 0 2.311098 9.211238 -0.086303 4 8 0 1.182473 8.320958 4.470135 5 7 0 1.081520 11.278829 4.989415 6 7 0 2.355142 11.067815 5.378254 7 7 0 2.183438 13.004716 4.225264 8 7 0 -0.474354 7.323285 6.509523 9 7 0 3.564413 4.010998 12.041777 10 6 0 2.971830 12.129539 4.897524 11 6 0 1.001210 12.430692 4.301016 12 6 0 0.044770 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252288 8.309440 4.388232 15 6 0 -1.246119 7.079324 3.480129 16 6 0 -1.420541 7.885669 5.816483 17 6 0 -2.169501 7.369017 8.064577 18 6 0 -0.874054 7.026978 7.792590 19 6 0 2.813714 4.524055 11.323206 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191039 6.312004 10.084738 22 6 0 0.701844 5.700225 10.942725 23 6 0 1.886967 5.155114 10.439301 24 6 0 2.162963 5.231840 9.071945 25 6 0 1.260655 5.843289 8.221567 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216700 9.193200 1.985005 28 6 0 1.305874 9.653694 0.684416 29 6 0 0.399084 10.549148 0.148835 30 6 0 -0.633364 11.001697 0.958255 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028186 12.281071 5.043849 33 1 0 0.073624 12.798905 3.895185 34 1 0 1.028596 7.882521 5.322468 35 1 0 -2.084130 8.959714 4.117373 36 1 0 -2.727608 7.220879 8.972586 37 1 0 -1.093613 6.747523 10.489833 38 1 0 0.493930 5.647130 12.001436 39 1 0 3.079431 4.810875 8.684737 40 1 0 1.467116 5.898047 7.163137 41 1 0 1.944567 8.498214 2.371690 42 1 0 0.505976 10.884644 -0.871748 43 1 0 -1.366776 11.708192 0.598865 44 1 0 -0.910062 10.827565 5.197702 45 1 0 0.190127 9.913121 6.237514 46 1 0 -0.388004 6.452606 3.714428 47 1 0 -2.155296 6.497313 3.620375 48 1 0 -1.183245 7.378021 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378442 3.429583 5.616912 3.004803 0.000000 6 N 6.182099 4.704837 5.771499 3.121707 1.348271 7 N 7.489336 4.542715 5.744248 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329667 12.577365 13.255323 9.032118 10.426980 10 C 7.350240 5.172891 5.813053 4.229628 2.074951 11 C 6.307633 3.321076 5.597254 4.117204 1.344296 12 C 3.965828 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753690 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296264 17 C 1.712975 6.230184 9.481898 5.006190 5.942423 18 C 2.538971 6.267992 8.774573 4.116114 5.455299 19 C 8.173559 11.465566 12.345007 8.002625 9.420423 20 C 3.976234 7.543410 9.508922 4.793166 6.229241 21 C 4.690852 8.614018 10.868133 6.119330 7.228490 22 C 6.061819 9.833705 11.685733 6.999548 8.167427 23 C 6.750436 10.111320 11.288063 6.793366 8.237104 24 C 6.282526 9.221270 9.986543 5.628558 7.375814 25 C 4.970172 7.911083 9.025919 4.496466 6.326451 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731218 3.612043 2.345440 4.924647 4.942607 30 C 6.820055 2.344409 3.600930 4.776706 4.389520 31 C 5.518314 1.357313 4.053500 3.666055 3.355979 32 H 8.263878 6.222682 6.220187 4.910165 3.112923 33 H 6.232682 2.673548 5.807744 4.648884 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119535 10.555262 6.063908 6.844126 37 H 4.413466 8.614978 11.380535 6.625182 7.451075 38 H 6.757563 10.685103 12.732571 8.021468 9.012753 39 H 7.105232 9.670425 9.843001 5.803621 7.712424 40 H 4.909899 7.309911 8.015229 3.633700 5.816060 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251838 2.556107 4.497887 5.740971 5.045338 44 H 3.700207 2.319600 6.396021 3.345315 2.052662 45 H 3.617018 3.891644 6.706849 2.577473 2.053653 46 H 4.227989 4.804098 5.416711 2.555040 5.203606 47 H 3.541524 4.577846 6.407303 3.897240 5.934151 48 H 4.647026 3.727069 4.682898 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780773 11.995496 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830614 0.000000 11 C 2.202501 1.316399 5.756770 11.720948 2.080831 12 C 2.435731 3.585620 3.288215 9.919187 3.463119 13 C 3.210724 4.413598 2.959808 9.975289 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135661 10.288715 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176394 17 C 6.431938 8.090087 2.300827 7.744170 7.689349 18 C 5.708334 7.603119 1.376160 6.844831 7.014867 19 C 8.852883 11.076988 6.466732 1.158931 9.957800 20 C 6.183377 8.269087 2.455417 5.378751 7.478786 21 C 7.159034 9.206735 3.726274 4.819548 8.411578 22 C 7.906184 10.033693 4.865289 3.500815 9.112265 23 C 7.797013 10.015908 5.071484 2.586650 8.973897 24 C 6.909333 9.160149 4.230317 3.503487 8.102981 25 C 6.047975 8.252758 2.851620 4.822716 7.313982 26 C 3.660010 4.168027 4.416994 11.331584 4.287133 27 C 4.040343 4.525594 5.179529 11.554464 4.492810 28 C 5.013264 4.953491 6.521648 12.881407 5.162896 29 C 5.607316 5.082421 7.185223 13.935880 5.627318 30 C 5.335910 4.756029 6.661275 13.759929 5.457774 31 C 4.413720 4.287571 5.338181 12.519258 4.809558 32 H 2.093536 2.144024 6.855706 10.843439 1.077154 33 H 3.225135 2.145373 6.092411 12.481181 3.138843 34 H 3.450932 5.364178 1.995170 8.158932 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317956 8.950320 3.339809 7.701480 8.554804 37 H 7.529081 9.441205 4.069133 5.620882 8.761726 38 H 8.758679 10.837774 5.823072 3.479428 9.931121 39 H 7.113840 9.371699 4.865506 3.484928 8.241202 40 H 5.540838 7.723274 2.495560 5.635667 6.799166 41 H 3.976286 4.878664 4.934907 10.782837 4.541105 42 H 6.520391 5.769586 8.253938 14.945239 6.396461 43 H 6.091413 5.237916 7.413481 14.645942 6.122050 44 H 3.279005 3.905812 3.767054 10.645556 4.105402 45 H 2.599795 4.192899 2.687522 8.939258 3.800784 46 H 5.620793 7.057154 2.928839 9.535606 6.701923 47 H 6.657603 7.844540 3.443106 10.479353 7.722727 48 H 5.898798 6.796931 4.135810 11.232175 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059629 4.642818 4.775274 3.903996 4.685480 18 C 6.701330 4.261535 4.243358 3.657515 4.328798 19 C 10.728991 8.843298 8.894510 8.885684 9.193775 20 C 7.539327 5.241582 5.256564 4.914256 5.440702 21 C 8.503602 6.289240 6.503702 6.129125 6.732224 22 C 9.460502 7.365735 7.566226 7.320383 7.834974 23 C 9.560185 7.552855 7.595950 7.511333 7.870761 24 C 8.714063 6.707604 6.562480 6.562981 6.804663 25 C 7.670196 5.508691 5.308920 5.204924 5.503902 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986440 3.631131 2.524537 3.557027 3.573422 28 C 4.569938 4.767812 3.792909 4.697815 4.577779 29 C 4.598192 5.104470 4.333103 5.071076 5.083688 30 C 3.985965 4.385459 3.832047 4.404096 4.703225 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681034 4.707063 5.884523 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929048 5.585199 5.825823 4.937392 5.690513 37 H 8.659569 6.449441 6.798030 6.300340 7.019209 38 H 10.274751 8.229344 8.528016 8.252153 8.814285 39 H 9.033141 7.165594 6.900382 7.033044 7.137520 40 H 7.147324 5.020269 4.586435 4.572753 4.724575 41 H 4.480693 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114783 6.040624 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727866 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908975 8.511964 12.922799 9.527378 30 C 5.825088 8.127478 7.909769 12.699386 9.051039 31 C 4.495733 6.774631 6.558644 11.440327 7.717162 32 H 7.043092 8.465482 7.693700 10.053684 7.990196 33 H 5.483047 7.204106 7.028727 11.452369 8.019249 34 H 2.498466 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665087 3.396883 39 H 6.158815 5.871965 4.619208 2.667281 3.396724 40 H 3.755354 4.025087 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584196 13.946314 10.596232 43 H 6.468238 8.672351 8.596872 13.568338 9.808872 44 H 3.049300 4.665482 4.602086 9.545813 5.747068 45 H 2.623372 3.921539 3.446819 7.860631 4.308936 46 H 2.745621 4.789294 4.146993 8.477253 5.020540 47 H 2.700053 4.528907 4.396533 9.376482 5.559690 48 H 3.427317 5.715041 5.377688 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055091 9.015265 7.911971 6.700164 27 C 8.711412 9.628432 9.393110 8.173892 7.079446 28 C 10.088295 11.010344 10.757912 9.520401 8.445702 29 C 10.817753 11.836882 11.713372 10.535981 9.383838 30 C 10.270422 11.383234 11.420369 10.341308 9.107809 31 C 8.912946 10.044791 10.136569 9.106835 7.846116 32 H 8.879311 9.442924 9.191027 8.330442 7.694293 33 H 8.969978 10.022662 10.224540 9.403438 8.276909 34 H 5.160741 6.037919 5.861530 4.729849 3.552055 35 H 6.797324 8.060481 8.379222 7.515492 6.143623 36 H 2.914982 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101414 8.733040 7.457232 6.460451 42 H 11.892832 12.903424 12.754391 11.557544 10.424643 43 H 10.976474 12.139616 12.262293 11.233666 9.970259 44 H 6.692564 7.867220 8.214282 7.467621 6.220834 45 H 5.283414 6.336352 6.570610 5.817256 4.652530 46 H 6.374905 7.348614 7.216848 6.058109 4.837732 47 H 6.758745 7.900342 8.039847 7.068833 5.767793 48 H 7.786846 8.873842 8.856171 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772239 6.334911 6.329213 33 H 3.348083 4.237514 4.660453 4.382062 3.515018 34 H 3.182845 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235667 8.262803 9.533170 9.935399 9.105490 37 H 8.309213 9.146091 10.504740 11.118306 10.448005 38 H 10.029803 10.650159 12.032736 12.826648 12.324529 39 H 8.139334 8.219548 9.518589 10.628907 10.574009 40 H 5.883828 6.142783 7.490307 8.483740 8.304204 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359489 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616558 5.528318 5.915557 5.449095 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756327 9.310278 8.046197 5.279224 5.197183 37 H 9.072854 9.301167 9.026132 5.700320 6.817856 38 H 10.971859 10.242467 10.818311 7.063388 8.931856 39 H 9.411378 8.364211 9.786896 4.994577 8.045872 40 H 7.099426 7.196766 7.761647 2.741988 5.591228 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024975 5.155092 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351666 7.432435 6.365634 2.576277 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200022 7.616004 5.753000 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469164 0.000000 41 H 8.187347 8.843060 10.147168 7.398578 5.472365 42 H 10.990458 12.196720 13.897862 11.612053 9.505225 43 H 9.597242 11.068608 13.046735 11.520550 9.212946 44 H 5.528238 6.684840 8.665961 8.017233 5.814985 45 H 4.820992 5.454467 7.177309 6.353732 4.313734 46 H 5.806223 6.818429 8.372640 6.278723 3.955073 47 H 5.431138 6.955518 8.830820 7.476243 5.102171 48 H 6.719080 8.079683 9.865095 7.988509 5.618479 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321500 47 H 4.729873 6.819840 6.074911 4.773851 4.900834 48 H 3.322964 5.107480 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246350352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848079591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2790 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2908 896. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000326 0.000001201 -0.000000250 2 9 0.000001232 0.000001538 0.000000531 3 9 0.000000543 0.000000449 0.000000244 4 8 -0.000000033 -0.000000153 -0.000000003 5 7 0.000001235 -0.000000221 0.000000646 6 7 0.000001208 -0.000000880 0.000000750 7 7 0.000002074 -0.000000582 0.000001167 8 7 -0.000000628 0.000000084 -0.000000215 9 7 -0.000002315 -0.000003079 -0.000000964 10 6 0.000001681 -0.000001056 0.000000973 11 6 0.000001825 0.000000004 0.000001008 12 6 0.000000805 0.000000149 0.000000423 13 6 0.000000306 0.000000436 0.000000140 14 6 -0.000000025 0.000000987 -0.000000137 15 6 -0.000000577 0.000001208 -0.000000413 16 6 -0.000000254 0.000000692 -0.000000207 17 6 -0.000000544 0.000000457 -0.000000384 18 6 -0.000000683 -0.000000029 -0.000000427 19 6 -0.000001957 -0.000002635 -0.000000765 20 6 -0.000001103 -0.000000671 -0.000000584 21 6 -0.000001216 -0.000000868 -0.000000713 22 6 -0.000001645 -0.000001466 -0.000000635 23 6 -0.000001725 -0.000001920 -0.000000804 24 6 -0.000001654 -0.000001660 -0.000000874 25 6 -0.000001450 -0.000001030 -0.000000581 26 6 0.000000608 0.000000718 0.000000275 27 6 0.000000464 0.000000430 0.000000192 28 6 0.000000672 0.000000751 0.000000312 29 6 0.000001156 0.000001256 0.000000501 30 6 0.000001331 0.000001527 0.000000568 31 6 0.000001046 0.000001279 0.000000421 32 1 0.000001724 -0.000001583 0.000001064 33 1 0.000002019 0.000000501 0.000001032 34 1 -0.000000291 -0.000000286 -0.000000131 35 1 0.000000239 0.000001441 0.000000002 36 1 -0.000000754 0.000000542 -0.000000446 37 1 -0.000001019 -0.000000609 -0.000000477 38 1 -0.000001583 -0.000001698 -0.000000645 39 1 -0.000001784 -0.000002032 -0.000000781 40 1 -0.000001247 -0.000000922 -0.000000550 41 1 0.000000115 0.000000020 0.000000062 42 1 0.000001332 0.000001464 0.000000594 43 1 0.000001651 0.000001961 0.000000711 44 1 0.000001053 0.000000641 0.000000508 45 1 0.000000612 -0.000000127 0.000000333 46 1 -0.000000870 0.000000760 -0.000000533 47 1 -0.000000850 0.000001580 -0.000000593 48 1 -0.000000397 0.000001430 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000038 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= 5.46D-12 DEPred=-1.18D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00149 0.00171 0.00259 0.00352 0.00689 Eigenvalues --- 0.00860 0.01143 0.01383 0.01697 0.01753 Eigenvalues --- 0.01837 0.01879 0.01955 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02239 Eigenvalues --- 0.02246 0.02256 0.02268 0.02281 0.02293 Eigenvalues --- 0.02306 0.02318 0.02321 0.02335 0.02431 Eigenvalues --- 0.02513 0.02618 0.02772 0.03759 0.04622 Eigenvalues --- 0.04917 0.05007 0.05369 0.05498 0.05589 Eigenvalues --- 0.05703 0.05995 0.06481 0.06751 0.07235 Eigenvalues --- 0.07659 0.08186 0.08313 0.09546 0.12790 Eigenvalues --- 0.14961 0.15589 0.15860 0.15923 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16029 0.16118 0.16203 0.16864 0.17249 Eigenvalues --- 0.19119 0.19549 0.21014 0.22048 0.22306 Eigenvalues --- 0.22834 0.23036 0.23112 0.23824 0.24290 Eigenvalues --- 0.24446 0.24637 0.24913 0.25005 0.25019 Eigenvalues --- 0.25705 0.25758 0.25959 0.26344 0.27933 Eigenvalues --- 0.29629 0.29829 0.30657 0.31175 0.32195 Eigenvalues --- 0.33651 0.34609 0.34769 0.34995 0.35045 Eigenvalues --- 0.35134 0.35182 0.35431 0.35858 0.35953 Eigenvalues --- 0.35993 0.36024 0.36034 0.36046 0.36208 Eigenvalues --- 0.36502 0.36517 0.36601 0.37278 0.38583 Eigenvalues --- 0.39249 0.40811 0.41913 0.42819 0.42961 Eigenvalues --- 0.43563 0.44281 0.46143 0.46536 0.47217 Eigenvalues --- 0.47277 0.47624 0.48072 0.48182 0.48361 Eigenvalues --- 0.48868 0.50175 0.51151 0.52277 0.52865 Eigenvalues --- 0.53258 0.53686 0.54971 0.56257 0.61293 Eigenvalues --- 0.64420 0.69596 1.29336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.15444380D-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= 1.49225000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 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0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 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0.00000 -0.00000 -0.00000 3.13941 D85 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 -0.00000 0.00000 -0.00001 -0.00001 -3.11947 D88 0.01369 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D89 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D93 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D95 -0.00333 -0.00000 0.00000 0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.968990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900814 8.090820 6.694006 2 9 0 -1.723558 11.016864 3.033714 3 9 0 2.311063 9.211205 -0.086321 4 8 0 1.182461 8.320937 4.470124 5 7 0 1.081554 11.278810 4.989408 6 7 0 2.355178 11.067774 5.378226 7 7 0 2.183485 13.004687 4.225253 8 7 0 -0.474358 7.323303 6.509533 9 7 0 3.564438 4.011060 12.041793 10 6 0 2.971874 12.129494 4.897496 11 6 0 1.001250 12.430680 4.301018 12 6 0 0.044793 10.309815 5.235368 13 6 0 0.064243 9.133169 4.230340 14 6 0 -1.252300 8.309454 4.388240 15 6 0 -1.246158 7.079344 3.480128 16 6 0 -1.420550 7.885675 5.816489 17 6 0 -2.169523 7.368979 8.064568 18 6 0 -0.874066 7.026970 7.792591 19 6 0 2.813731 4.524103 11.323219 20 6 0 0.071475 6.388580 8.713491 21 6 0 -0.191100 6.311902 10.084726 22 6 0 0.701791 5.700138 10.942715 23 6 0 1.886976 5.155146 10.439311 24 6 0 2.163025 5.231974 9.071971 25 6 0 1.260709 5.843407 8.221592 26 6 0 0.183182 9.635527 2.803987 27 6 0 1.216681 9.193181 1.984995 28 6 0 1.305852 9.653676 0.684407 29 6 0 0.399072 10.549145 0.148835 30 6 0 -0.633362 11.001709 0.958263 31 6 0 -0.719151 10.539128 2.255748 32 1 0 4.028235 12.281008 5.043806 33 1 0 0.073663 12.798909 3.895204 34 1 0 1.028587 7.882510 5.322463 35 1 0 -2.084135 8.959742 4.117391 36 1 0 -2.727637 7.220827 8.972571 37 1 0 -1.093727 6.747325 10.489809 38 1 0 0.493833 5.646963 12.001413 39 1 0 3.079542 4.811100 8.684778 40 1 0 1.467214 5.898243 7.163173 41 1 0 1.944540 8.498182 2.371673 42 1 0 0.505962 10.884641 -0.871749 43 1 0 -1.366765 11.708217 0.598881 44 1 0 -0.910032 10.827573 5.197712 45 1 0 0.190152 9.913114 6.237514 46 1 0 -0.388046 6.452616 3.714411 47 1 0 -2.155340 6.497341 3.620385 48 1 0 -1.183298 7.378047 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831708 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655291 4.216188 4.777814 0.000000 5 N 5.378493 3.429578 5.616912 3.004804 0.000000 6 N 6.182150 4.704829 5.771488 3.121703 1.348271 7 N 7.489388 4.542708 5.744254 4.795783 2.185598 8 N 2.551627 5.223429 7.404595 2.810607 4.514164 9 N 9.329670 12.577347 13.255323 9.032110 10.426938 10 C 7.350293 5.172882 5.813046 4.229628 2.074951 11 C 6.307684 3.321071 5.597265 4.117210 1.344296 12 C 3.965875 2.911059 5.887554 2.415683 1.440250 13 C 3.993458 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063804 5.790717 2.436164 3.824310 15 C 3.753662 3.991399 5.469754 2.901695 5.033059 16 C 1.733004 4.199999 7.108102 2.962737 4.296271 17 C 1.712975 6.230204 9.481900 5.006201 5.942465 18 C 2.538971 6.267998 8.774575 4.116119 5.455312 19 C 8.173562 11.465550 12.345007 8.002619 9.420386 20 C 3.976235 7.543409 9.508925 4.793168 6.229238 21 C 4.690851 8.614050 10.868162 6.119366 7.228560 22 C 6.061819 9.833727 11.685759 6.999576 8.167476 23 C 6.750439 10.111309 11.288064 6.793362 8.237075 24 C 6.282530 9.221227 9.986516 5.628516 7.375712 25 C 4.970176 7.911042 9.025891 4.496419 6.326350 26 C 5.198980 2.365698 3.614112 2.345787 2.878109 27 C 6.351673 3.615334 2.342722 2.633979 3.659863 28 C 7.500256 4.068766 1.341734 4.015355 4.606994 29 C 7.731227 3.612043 2.345440 4.924647 4.942604 30 C 6.820070 2.344409 3.600930 4.776706 4.389516 31 C 5.518333 1.357313 4.053500 3.666055 3.355974 32 H 8.263931 6.222673 6.220175 4.910164 3.112923 33 H 6.232730 2.673547 5.807763 4.648893 2.126930 34 H 4.167099 4.757820 5.715340 0.970761 3.413002 35 H 2.839178 2.352896 6.087051 3.347109 4.019959 36 H 2.445145 7.119557 10.555265 6.063921 6.844176 37 H 4.413464 8.615045 11.380589 6.625246 7.451216 38 H 6.757561 10.685143 12.732614 8.021513 9.012843 39 H 7.105237 9.670357 9.842950 5.803549 7.712263 40 H 4.909907 7.309839 8.015171 3.633600 5.815883 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755125 4.498988 2.583733 5.963710 5.902528 43 H 7.251856 2.556108 4.497887 5.740971 5.045332 44 H 3.700260 2.319599 6.396022 3.345315 2.052662 45 H 3.617072 3.891643 6.706849 2.577474 2.053653 46 H 4.227967 4.804093 5.416693 2.555038 5.203604 47 H 3.541475 4.577849 6.407299 3.897238 5.934150 48 H 4.646998 3.727062 4.682898 3.259818 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827753 6.675342 0.000000 9 N 9.780728 11.995443 7.608464 0.000000 10 C 1.318584 1.356256 6.129817 10.830562 0.000000 11 C 2.202501 1.316399 5.756757 11.720901 2.080831 12 C 2.435731 3.585620 3.288202 9.919155 3.463119 13 C 3.210720 4.413600 2.959802 9.975277 4.228165 14 C 4.647827 5.820344 2.465273 10.012693 5.718015 15 C 5.699121 6.886753 3.135679 10.288746 6.730880 16 C 4.957211 6.459519 1.300712 8.866632 6.176401 17 C 6.431985 8.090132 2.300827 7.744174 7.689396 18 C 5.708351 7.603132 1.376160 6.844833 7.014883 19 C 8.852844 11.076942 6.466733 1.158931 9.957756 20 C 6.183377 8.269084 2.455417 5.378753 7.478785 21 C 7.159119 9.206815 3.726281 4.819549 8.411666 22 C 7.906247 10.033751 4.865295 3.500815 9.112331 23 C 7.796985 10.015874 5.071485 2.586650 8.973865 24 C 6.909214 9.160031 4.230312 3.503488 8.102855 25 C 6.047859 8.252646 2.851613 4.822717 7.313863 26 C 3.660001 4.168028 4.416991 11.331574 4.287127 27 C 4.040333 4.525599 5.179527 11.554459 4.492805 28 C 5.013252 4.953495 6.521647 12.881403 5.162889 29 C 5.607304 5.082421 7.185222 13.935872 5.627307 30 C 5.335898 4.756025 6.661273 13.759918 5.457763 31 C 4.413710 4.287567 5.338178 12.519244 4.809549 32 H 2.093536 2.144024 6.855694 10.843384 1.077154 33 H 3.225135 2.145373 6.092398 12.481135 3.138843 34 H 3.450922 5.364174 1.995167 8.158925 4.689759 35 H 5.073559 5.880969 3.315366 10.917507 6.018232 36 H 7.318014 8.950374 3.339809 7.701489 8.554863 37 H 7.529243 9.441365 4.069148 5.620880 8.761896 38 H 8.758790 10.837883 5.823080 3.479429 9.931241 39 H 7.113647 9.371508 4.865497 3.484930 8.240995 40 H 5.540629 7.723081 2.495545 5.635666 6.798955 41 H 3.976278 4.878672 4.934906 10.782835 4.541103 42 H 6.520378 5.769585 8.253938 14.945232 6.396450 43 H 6.091401 5.237909 7.413479 14.645928 6.122038 44 H 3.279006 3.905810 3.767041 10.645524 4.105402 45 H 2.599798 4.192898 2.687506 8.939222 3.800785 46 H 5.620787 7.057151 2.928866 9.535650 6.701918 47 H 6.657599 7.844541 3.443121 10.479387 7.722725 48 H 5.898796 6.796932 4.135827 11.232210 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368317 2.891606 2.505338 1.499263 2.477733 17 C 7.059669 4.642853 4.775289 3.903996 4.685465 18 C 6.701340 4.261545 4.243363 3.657517 4.328802 19 C 10.728950 8.843270 8.894499 8.885687 9.193804 20 C 7.539321 5.241578 5.256564 4.914258 5.440716 21 C 8.503670 6.289294 6.503736 6.129136 6.732222 22 C 9.460550 7.365771 7.566251 7.320392 7.834980 23 C 9.560154 7.552832 7.595943 7.511337 7.870787 24 C 8.713959 6.707526 6.562439 6.562977 6.804705 25 C 7.670096 5.508610 5.308875 5.204919 5.503943 26 C 3.274632 2.526941 1.516902 2.515737 3.005703 27 C 3.986449 3.631132 2.524537 3.557025 3.573417 28 C 4.569946 4.767812 3.792909 4.697814 4.577773 29 C 4.598197 5.104470 4.333103 5.071075 5.083682 30 C 3.985966 4.385458 3.832047 4.404096 4.703220 31 C 3.274275 3.084531 2.547438 3.131009 3.707688 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681041 4.707066 5.884526 34 H 4.661539 2.620543 1.920114 2.501499 3.035414 35 H 4.647658 2.757699 2.158324 1.090038 2.155043 36 H 7.929096 5.585240 5.825839 4.937390 5.690494 37 H 8.659710 6.449552 6.798095 6.300360 7.019195 38 H 10.274842 8.229411 8.528057 8.252166 8.814283 39 H 9.032976 7.165473 6.900314 7.033035 7.137576 40 H 7.147152 5.020128 4.586348 4.572740 4.724639 41 H 4.480704 3.884817 2.719075 3.784435 3.663650 42 H 5.421538 6.151421 5.412401 6.114782 6.040617 43 H 4.453680 5.044308 4.676126 5.091555 5.453678 44 H 2.650850 1.086822 2.180831 2.667080 4.136701 45 H 3.278114 1.087565 2.157062 2.841163 4.206711 46 H 6.165347 4.168771 2.766968 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165372 1.088582 48 H 5.812254 4.236027 2.803395 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598860 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219826 0.000000 21 C 4.712341 3.018709 2.496326 3.709327 1.398253 22 C 5.963145 4.394678 3.763919 2.447067 2.416752 23 C 6.306029 5.195733 4.258193 1.427720 2.792107 24 C 5.521079 4.934838 3.752699 2.447982 2.416781 25 C 4.140595 3.757461 2.478331 3.711137 1.397661 26 C 3.835244 6.192428 5.727871 10.277342 6.743692 27 C 4.831656 7.194116 6.541549 10.561879 7.379020 28 C 6.074319 8.471414 7.885297 11.906744 8.755040 29 C 6.521303 8.908983 8.511968 12.922793 9.527379 30 C 5.825091 8.127490 7.909774 12.699377 9.051040 31 C 4.495736 6.774645 6.558650 11.440316 7.717162 32 H 7.043099 8.465532 7.693717 10.053638 7.990197 33 H 5.483054 7.204140 7.028734 11.452328 8.019241 34 H 2.498467 4.243908 3.233197 7.104556 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480137 1.076062 2.205824 6.595804 2.931687 37 H 4.821056 2.724992 2.720558 4.572255 2.154460 38 H 6.850547 5.055447 4.635704 2.665088 3.396883 39 H 6.158809 5.871974 4.619209 2.667282 3.396724 40 H 3.755347 4.025100 2.674282 4.583378 2.142896 41 H 4.854456 7.114047 6.284533 9.832547 6.940997 42 H 7.578771 9.968745 9.584200 13.946308 10.596234 43 H 6.468242 8.672364 8.596877 13.568327 9.808872 44 H 3.049307 4.665518 4.602095 9.545784 5.747062 45 H 2.623381 3.921583 3.446832 7.860598 4.308931 46 H 2.745625 4.789285 4.147005 8.477294 5.020564 47 H 2.700048 4.528876 4.396529 9.376513 5.559699 48 H 3.427316 5.715026 5.377693 10.154633 6.478375 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012223 9.055116 9.015259 7.911933 6.700125 27 C 8.711444 9.628458 9.393108 8.173858 7.079411 28 C 10.088325 11.010370 10.757910 9.520369 8.445670 29 C 10.817784 11.836907 11.713368 10.535948 9.383805 30 C 10.270453 11.383258 11.420363 10.341271 9.107773 31 C 8.912978 10.044815 10.136561 9.106796 7.846077 32 H 8.879408 9.442998 9.190995 8.330307 7.694169 33 H 8.970036 10.022700 10.224508 9.403344 8.276818 34 H 5.160774 6.037945 5.861525 4.729810 3.552009 35 H 6.797332 8.060487 8.379221 7.515483 6.143613 36 H 2.914971 4.237327 5.264316 5.280530 4.285809 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397407 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138125 1.079769 41 H 8.296503 9.101441 8.733040 7.457201 6.460418 42 H 11.892863 12.903449 12.754388 11.557512 10.424612 43 H 10.976505 12.139639 12.262285 11.233628 9.970222 44 H 6.692612 7.867250 8.214259 7.467550 6.220762 45 H 5.283476 6.336391 6.570583 5.817168 4.652437 46 H 6.374912 7.348629 7.216886 6.058167 4.837790 47 H 6.758722 7.900332 8.039873 7.068891 5.767852 48 H 7.786850 8.873853 8.856199 7.736219 6.466035 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176852 5.176469 5.772227 6.334896 6.329198 33 H 3.348095 4.237530 4.660472 4.382078 3.515030 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706001 3.936622 4.874314 4.943881 4.031682 36 H 7.235680 8.262811 9.533176 9.935408 9.105503 37 H 8.309276 9.146150 10.504797 11.118365 10.448066 38 H 10.029845 10.650202 12.032778 12.826690 12.324571 39 H 8.139269 8.219488 9.518532 10.628848 10.573946 40 H 5.883752 6.142712 7.490242 8.483676 8.304138 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125373 5.452862 46 H 3.359479 3.616176 4.721970 5.487663 5.324545 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042593 3.799992 4.217538 3.951577 31 32 33 34 35 31 C 0.000000 32 H 5.774521 0.000000 33 H 2.902237 4.150439 0.000000 34 H 4.417799 5.331260 5.207680 0.000000 35 H 2.797026 7.017843 4.409610 3.507373 0.000000 36 H 7.756342 9.310340 8.046238 5.279235 5.197181 37 H 9.072918 9.301349 9.026256 5.700379 6.817874 38 H 10.971901 10.242600 10.818388 7.063428 8.931866 39 H 9.411313 8.363984 9.786748 4.994511 8.045857 40 H 7.099355 7.196544 7.761496 2.741883 5.591212 41 H 3.357700 5.078568 4.931286 3.150426 4.414838 42 H 3.376614 7.024959 5.155108 6.903202 5.941832 43 H 2.128704 7.013663 3.759014 6.533450 4.522019 44 H 2.962227 5.150014 2.559366 3.528059 2.456501 45 H 4.131972 4.665055 3.718576 2.379841 3.252110 46 H 4.351656 7.432428 6.365635 2.576292 3.053653 47 H 4.501212 8.585658 6.689824 3.866930 2.513067 48 H 3.200016 7.616001 5.753004 3.671879 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.279447 0.000000 38 H 4.693485 2.452772 0.000000 39 H 6.293881 4.941991 4.287730 0.000000 40 H 4.756041 4.283207 4.941577 2.469162 0.000000 41 H 8.187351 8.843116 10.147211 7.398520 5.472294 42 H 10.990466 12.196778 13.897904 11.611996 9.505165 43 H 9.597256 11.068671 13.046776 11.520487 9.212881 44 H 5.528279 6.684943 8.666021 8.017124 5.814863 45 H 4.821041 5.454592 7.177381 6.353599 4.313574 46 H 5.806211 6.818421 8.372646 6.278797 3.955159 47 H 5.431100 6.955465 8.830792 7.476327 5.102271 48 H 6.719061 8.079675 9.865099 7.988564 5.618535 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118870 1.768567 0.000000 46 H 3.380569 6.440106 6.187549 4.648968 4.321506 47 H 4.729869 6.819839 6.074913 4.773851 4.900836 48 H 3.322969 5.107474 4.707061 4.427741 4.771777 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392844 0.0703511 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244949154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846678434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000031 -0.000024 0.000031 Rot= 1.000000 0.000001 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 198 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3333 646. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001221 -0.000000224 2 9 0.000001218 0.000001515 0.000000540 3 9 0.000000542 0.000000449 0.000000241 4 8 0.000000034 -0.000000150 0.000000055 5 7 0.000001089 -0.000000146 0.000000825 6 7 0.000001251 -0.000000891 0.000000687 7 7 0.000002181 -0.000000542 0.000001219 8 7 -0.000000618 0.000000104 -0.000000343 9 7 -0.000002368 -0.000003054 -0.000000998 10 6 0.000001652 -0.000000991 0.000000937 11 6 0.000001834 -0.000000189 0.000000930 12 6 0.000000878 0.000000109 0.000000364 13 6 0.000000242 0.000000575 0.000000157 14 6 0.000000042 0.000000983 -0.000000152 15 6 -0.000000592 0.000001207 -0.000000350 16 6 -0.000000398 0.000000672 -0.000000224 17 6 -0.000000707 0.000000530 -0.000000372 18 6 -0.000000730 -0.000000023 -0.000000485 19 6 -0.000002087 -0.000002545 -0.000000938 20 6 -0.000001081 -0.000000687 -0.000000448 21 6 -0.000001189 -0.000000888 -0.000000579 22 6 -0.000001413 -0.000001524 -0.000000726 23 6 -0.000001736 -0.000001929 -0.000000677 24 6 -0.000001721 -0.000001707 -0.000000707 25 6 -0.000001284 -0.000001148 -0.000000613 26 6 0.000000666 0.000000648 0.000000244 27 6 0.000000478 0.000000396 0.000000223 28 6 0.000000637 0.000000793 0.000000288 29 6 0.000001202 0.000001233 0.000000480 30 6 0.000001316 0.000001513 0.000000599 31 6 0.000000991 0.000001339 0.000000401 32 1 0.000001730 -0.000001578 0.000001076 33 1 0.000002019 0.000000552 0.000001020 34 1 -0.000000286 -0.000000300 -0.000000184 35 1 0.000000215 0.000001433 0.000000005 36 1 -0.000000707 0.000000503 -0.000000431 37 1 -0.000001014 -0.000000529 -0.000000489 38 1 -0.000001566 -0.000001661 -0.000000694 39 1 -0.000001825 -0.000002052 -0.000000778 40 1 -0.000001282 -0.000000941 -0.000000596 41 1 0.000000113 0.000000044 0.000000083 42 1 0.000001341 0.000001462 0.000000596 43 1 0.000001638 0.000001965 0.000000717 44 1 0.000001032 0.000000646 0.000000504 45 1 0.000000616 -0.000000158 0.000000327 46 1 -0.000000885 0.000000752 -0.000000550 47 1 -0.000000854 0.000001579 -0.000000604 48 1 -0.000000363 0.000001408 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003054 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= -2.50D-11 DEPred=-2.97D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00208 0.00255 0.00345 0.00682 Eigenvalues --- 0.00851 0.01140 0.01375 0.01698 0.01746 Eigenvalues --- 0.01834 0.01875 0.01955 0.02113 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02244 0.02256 0.02268 0.02281 0.02293 Eigenvalues --- 0.02307 0.02318 0.02320 0.02335 0.02432 Eigenvalues --- 0.02513 0.02618 0.02767 0.03755 0.04623 Eigenvalues --- 0.04845 0.05008 0.05368 0.05481 0.05585 Eigenvalues --- 0.05703 0.05997 0.06473 0.06747 0.07188 Eigenvalues --- 0.07666 0.08177 0.08309 0.09543 0.12781 Eigenvalues --- 0.14830 0.15573 0.15856 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16012 Eigenvalues --- 0.16029 0.16119 0.16193 0.16848 0.17253 Eigenvalues --- 0.19095 0.19566 0.20943 0.22048 0.22290 Eigenvalues --- 0.22849 0.22983 0.23120 0.23815 0.24281 Eigenvalues --- 0.24435 0.24636 0.24905 0.25005 0.25019 Eigenvalues --- 0.25662 0.25744 0.25950 0.26372 0.27940 Eigenvalues --- 0.29613 0.29807 0.30648 0.31187 0.32189 Eigenvalues --- 0.33653 0.34601 0.34766 0.34994 0.35044 Eigenvalues --- 0.35133 0.35181 0.35431 0.35857 0.35953 Eigenvalues --- 0.35993 0.36022 0.36033 0.36044 0.36206 Eigenvalues --- 0.36502 0.36517 0.36607 0.37272 0.38536 Eigenvalues --- 0.39244 0.40810 0.41823 0.42705 0.42950 Eigenvalues --- 0.43558 0.44281 0.46143 0.46502 0.47196 Eigenvalues --- 0.47273 0.47624 0.48045 0.48156 0.48358 Eigenvalues --- 0.48860 0.50119 0.51097 0.52173 0.52860 Eigenvalues --- 0.53231 0.53685 0.54966 0.56260 0.61279 Eigenvalues --- 0.64367 0.69473 1.29285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.36847738D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48128 0.51872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 -0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 -0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 0.00000 -0.00000 1.91789 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91629 0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24578 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 0.00000 2.08524 A47 2.20813 -0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09698 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 0.00000 -0.00000 0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 -0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A60 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 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-0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.374389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900800 8.090845 6.694013 2 9 0 -1.723570 11.016849 3.033703 3 9 0 2.311081 9.211220 -0.086310 4 8 0 1.182468 8.320952 4.470132 5 7 0 1.081535 11.278822 4.989412 6 7 0 2.355156 11.067800 5.378247 7 7 0 2.183462 13.004702 4.225256 8 7 0 -0.474356 7.323294 6.509529 9 7 0 3.564424 4.011020 12.041781 10 6 0 2.971850 12.129521 4.897514 11 6 0 1.001230 12.430686 4.301012 12 6 0 0.044779 10.309821 5.235367 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252293 8.309447 4.388237 15 6 0 -1.246135 7.079333 3.480131 16 6 0 -1.420545 7.885674 5.816487 17 6 0 -2.169509 7.369004 8.064576 18 6 0 -0.874059 7.026976 7.792591 19 6 0 2.813721 4.524071 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191068 6.311952 10.084732 22 6 0 0.701818 5.700178 10.942719 23 6 0 1.886971 5.155125 10.439304 24 6 0 2.162993 5.231904 9.071956 25 6 0 1.260681 5.843347 8.221579 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216691 9.193191 1.985001 28 6 0 1.305863 9.653684 0.684412 29 6 0 0.399077 10.549143 0.148834 30 6 0 -0.633365 11.001699 0.958256 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028208 12.281045 5.043836 33 1 0 0.073646 12.798905 3.895183 34 1 0 1.028591 7.882518 5.322467 35 1 0 -2.084132 8.959727 4.117381 36 1 0 -2.727619 7.220862 8.972582 37 1 0 -1.093668 6.747423 10.489822 38 1 0 0.493882 5.647042 12.001424 39 1 0 3.079485 4.810983 8.684755 40 1 0 1.467165 5.898145 7.163154 41 1 0 1.944555 8.498200 2.371684 42 1 0 0.505968 10.884637 -0.871751 43 1 0 -1.366773 11.708199 0.598869 44 1 0 -0.910050 10.827572 5.197704 45 1 0 0.190136 9.913122 6.237514 46 1 0 -0.388022 6.452611 3.714425 47 1 0 -2.155314 6.497326 3.620382 48 1 0 -1.183266 7.378031 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831691 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378462 3.429583 5.616914 3.004802 0.000000 6 N 6.182118 4.704837 5.771501 3.121706 1.348271 7 N 7.489358 4.542715 5.744249 4.795776 2.185598 8 N 2.551627 5.223433 7.404594 2.810610 4.514173 9 N 9.329669 12.577360 13.255321 9.032115 10.426965 10 C 7.350260 5.172891 5.813055 4.229626 2.074951 11 C 6.307655 3.321075 5.597255 4.117203 1.344296 12 C 3.965847 2.911060 5.887554 2.415682 1.440250 13 C 3.993447 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753679 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108102 2.962737 4.296267 17 C 1.712975 6.230194 9.481898 5.006194 5.942440 18 C 2.538971 6.267996 8.774573 4.116116 5.455305 19 C 8.173561 11.465561 12.345005 8.002623 9.420410 20 C 3.976234 7.543412 9.508922 4.793167 6.229242 21 C 4.690851 8.614037 10.868147 6.119348 7.228528 22 C 6.061819 9.833719 11.685745 6.999562 8.167456 23 C 6.750438 10.111317 11.288062 6.793365 8.237094 24 C 6.282528 9.221251 9.986527 5.628538 7.375767 25 C 4.970174 7.911064 9.025903 4.496443 6.326404 26 C 5.198972 2.365698 3.614112 2.345787 2.878112 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731222 3.612043 2.345440 4.924647 4.942608 30 C 6.820061 2.344409 3.600930 4.776706 4.389521 31 C 5.518322 1.357313 4.053500 3.666056 3.355979 32 H 8.263898 6.222682 6.220189 4.910164 3.112923 33 H 6.232705 2.673548 5.807744 4.648884 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119545 10.555262 6.063913 6.844147 37 H 4.413465 8.615015 11.380562 6.625214 7.451148 38 H 6.757563 10.685127 12.732592 8.021490 9.012802 39 H 7.105235 9.670393 9.842973 5.803586 7.712348 40 H 4.909903 7.309876 8.015198 3.633650 5.815974 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902532 43 H 7.251846 2.556107 4.497887 5.740971 5.045338 44 H 3.700230 2.319600 6.396021 3.345315 2.052662 45 H 3.617039 3.891644 6.706850 2.577473 2.053653 46 H 4.227980 4.804096 5.416703 2.555040 5.203605 47 H 3.541505 4.577847 6.407299 3.897240 5.934151 48 H 4.647015 3.727066 4.682896 3.259813 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780755 11.995476 7.608463 0.000000 10 C 1.318584 1.356256 6.129824 10.830593 0.000000 11 C 2.202501 1.316399 5.756766 11.720932 2.080831 12 C 2.435731 3.585620 3.288212 9.919177 3.463119 13 C 3.210724 4.413598 2.959806 9.975285 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699124 6.886752 3.135667 10.288725 6.730882 16 C 4.957206 6.459515 1.300712 8.866631 6.176396 17 C 6.431955 8.090107 2.300827 7.744172 7.689367 18 C 5.708340 7.603126 1.376160 6.844832 7.014873 19 C 8.852867 11.076971 6.466732 1.158931 9.957782 20 C 6.183376 8.269087 2.455417 5.378752 7.478785 21 C 7.159075 9.206778 3.726278 4.819549 8.411622 22 C 7.906216 10.033726 4.865292 3.500815 9.112299 23 C 7.797001 10.015896 5.071485 2.586650 8.973884 24 C 6.909276 9.160094 4.230314 3.503487 8.102921 25 C 6.047919 8.252704 2.851616 4.822717 7.313923 26 C 3.660010 4.168026 4.416993 11.331580 4.287133 27 C 4.040344 4.525595 5.179528 11.554461 4.492811 28 C 5.013265 4.953492 6.521647 12.881404 5.162898 29 C 5.607318 5.082423 7.185223 13.935877 5.627319 30 C 5.335911 4.756030 6.661274 13.759925 5.457775 31 C 4.413721 4.287571 5.338180 12.519253 4.809559 32 H 2.093536 2.144024 6.855700 10.843414 1.077154 33 H 3.225135 2.145373 6.092408 12.481167 3.138843 34 H 3.450928 5.364174 1.995169 8.158929 4.689762 35 H 5.073562 5.880971 3.315367 10.917509 6.018235 36 H 7.317977 8.950343 3.339809 7.701485 8.554827 37 H 7.529160 9.441288 4.069141 5.620881 8.761810 38 H 8.758735 10.837834 5.823076 3.479429 9.931182 39 H 7.113748 9.371607 4.865501 3.484929 8.241102 40 H 5.540736 7.723178 2.495552 5.635666 6.799062 41 H 3.976287 4.878664 4.934906 10.782835 4.541106 42 H 6.520393 5.769587 8.253938 14.945236 6.396463 43 H 6.091413 5.237916 7.413481 14.645938 6.122051 44 H 3.279005 3.905812 3.767051 10.645547 4.105402 45 H 2.599795 4.192899 2.687517 8.939247 3.800784 46 H 5.620792 7.057151 2.928848 9.535620 6.701921 47 H 6.657602 7.844540 3.443111 10.479364 7.722726 48 H 5.898799 6.796931 4.135816 11.232186 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059647 4.642833 4.775281 3.903996 4.685473 18 C 6.701337 4.261541 4.243361 3.657516 4.328798 19 C 10.728977 8.843290 8.894506 8.885685 9.193784 20 C 7.539327 5.241583 5.256565 4.914257 5.440706 21 C 8.503641 6.289271 6.503720 6.129131 6.732220 22 C 9.460532 7.365758 7.566240 7.320388 7.834973 23 C 9.560175 7.552849 7.595948 7.511334 7.870769 24 C 8.714016 6.707570 6.562461 6.562978 6.804679 25 C 7.670149 5.508654 5.308898 5.204921 5.503918 26 C 3.274627 2.526941 1.516902 2.515737 3.005705 27 C 3.986440 3.631132 2.524537 3.557025 3.573419 28 C 4.569938 4.767813 3.792909 4.697814 4.577775 29 C 4.598193 5.104471 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681034 4.707064 5.884522 34 H 4.661539 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929070 5.585217 5.825830 4.937391 5.690504 37 H 8.659645 6.449499 6.798064 6.300351 7.019200 38 H 10.274803 8.229382 8.528038 8.252160 8.814280 39 H 9.033063 7.165538 6.900349 7.033038 7.137542 40 H 7.147240 5.020202 4.586392 4.572745 4.724601 41 H 4.480693 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040620 43 H 4.453682 5.044309 4.676126 5.091554 5.453680 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206708 46 H 6.165345 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727869 10.277348 6.743692 27 C 4.831656 7.194111 6.541546 10.561881 7.379019 28 C 6.074319 8.471410 7.885294 11.906745 8.755038 29 C 6.521302 8.908978 8.511966 12.922797 9.527379 30 C 5.825089 8.127483 7.909772 12.699383 9.051040 31 C 4.495734 6.774638 6.558647 11.440324 7.717163 32 H 7.043094 8.465500 7.693705 10.053663 7.990195 33 H 5.483052 7.204124 7.028734 11.452357 8.019250 34 H 2.498466 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595801 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871970 4.619209 2.667282 3.396724 40 H 3.755350 4.025094 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832546 6.940995 42 H 7.578770 9.968740 9.584198 13.946311 10.596233 43 H 6.468240 8.672357 8.596875 13.568335 9.808873 44 H 3.049304 4.665499 4.602093 9.545806 5.747069 45 H 2.623375 3.921557 3.446826 7.860621 4.308937 46 H 2.745622 4.789289 4.146995 8.477265 5.020546 47 H 2.700051 4.528894 4.396530 9.376492 5.559692 48 H 3.427317 5.715034 5.377688 10.154611 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055105 9.015263 7.911952 6.700145 27 C 8.711428 9.628445 9.393109 8.173874 7.079427 28 C 10.088310 11.010356 10.757910 9.520384 8.445685 29 C 10.817769 11.836895 11.713370 10.535964 9.383821 30 C 10.270439 11.383248 11.420367 10.341290 9.107791 31 C 8.912963 10.044805 10.136567 9.106816 7.846098 32 H 8.879357 9.442960 9.191012 8.330376 7.694231 33 H 8.970015 10.022689 10.224532 9.403397 8.276868 34 H 5.160758 6.037932 5.861528 4.729830 3.552032 35 H 6.797329 8.060485 8.379222 7.515487 6.143618 36 H 2.914976 4.237329 5.264312 5.280522 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296486 9.101427 8.733038 7.457215 6.460433 42 H 11.892848 12.903437 12.754389 11.557527 10.424627 43 H 10.976491 12.139630 12.262291 11.233648 9.970241 44 H 6.692593 7.867241 8.214277 7.467591 6.220803 45 H 5.283448 6.336377 6.570603 5.817218 4.652488 46 H 6.374903 7.348615 7.216860 6.058130 4.837754 47 H 6.758731 7.900333 8.039855 7.068856 5.767818 48 H 7.786845 8.873843 8.856179 7.736191 6.466009 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772241 6.334913 6.329214 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235673 8.262806 9.533172 9.935403 9.105496 37 H 8.309246 9.146121 10.504769 11.118336 10.448037 38 H 10.029825 10.650181 12.032757 12.826670 12.324552 39 H 8.139302 8.219517 9.518560 10.628877 10.573978 40 H 5.883790 6.142747 7.490273 8.483707 8.304170 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721980 5.487672 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331263 5.207679 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756334 9.310300 8.046219 5.279228 5.197182 37 H 9.072888 9.301255 9.026202 5.700350 6.817867 38 H 10.971883 10.242533 10.818359 7.063408 8.931862 39 H 9.411346 8.364101 9.786827 4.994545 8.045864 40 H 7.099390 7.196656 7.761574 2.741936 5.591219 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024977 5.155093 6.903201 5.941830 43 H 2.128704 7.013679 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379846 3.252110 46 H 4.351662 7.432433 6.365632 2.576282 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200019 7.616004 5.752999 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279464 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756030 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843087 10.147189 7.398547 5.472328 42 H 10.990461 12.196750 13.897884 11.612023 9.505193 43 H 9.597248 11.068642 13.046759 11.520519 9.212913 44 H 5.528257 6.684896 8.665998 8.017185 5.814928 45 H 4.821012 5.454532 7.177350 6.353672 4.313658 46 H 5.806216 6.818421 8.372637 6.278752 3.955108 47 H 5.431121 6.955490 8.830803 7.476279 5.102216 48 H 6.719072 8.079677 9.865094 7.988529 5.618501 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380577 6.440115 6.187556 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900834 48 H 3.322964 5.107476 4.707066 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245171172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846900425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000007 0.000014 -0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2410 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000001115 -0.000000208 2 9 0.000001245 0.000001528 0.000000517 3 9 0.000000537 0.000000453 0.000000250 4 8 -0.000000053 -0.000000131 -0.000000028 5 7 0.000001295 -0.000000223 0.000000721 6 7 0.000001167 -0.000000911 0.000000677 7 7 0.000002094 -0.000000548 0.000001173 8 7 -0.000000489 0.000000123 -0.000000395 9 7 -0.000002385 -0.000003020 -0.000001030 10 6 0.000001651 -0.000001064 0.000000989 11 6 0.000001828 0.000000001 0.000000992 12 6 0.000000844 0.000000206 0.000000402 13 6 0.000000330 0.000000373 0.000000127 14 6 -0.000000055 0.000001001 -0.000000109 15 6 -0.000000592 0.000001217 -0.000000402 16 6 -0.000000432 0.000000771 -0.000000309 17 6 -0.000000720 0.000000529 -0.000000404 18 6 -0.000000848 -0.000000039 -0.000000293 19 6 -0.000001729 -0.000002799 -0.000000554 20 6 -0.000001101 -0.000000684 -0.000000491 21 6 -0.000001262 -0.000000868 -0.000000634 22 6 -0.000001740 -0.000001415 -0.000000599 23 6 -0.000001810 -0.000001870 -0.000000832 24 6 -0.000001576 -0.000001692 -0.000000954 25 6 -0.000001393 -0.000001037 -0.000000655 26 6 0.000000614 0.000000728 0.000000260 27 6 0.000000445 0.000000444 0.000000200 28 6 0.000000734 0.000000707 0.000000312 29 6 0.000001131 0.000001276 0.000000496 30 6 0.000001306 0.000001547 0.000000570 31 6 0.000001031 0.000001270 0.000000458 32 1 0.000001727 -0.000001584 0.000001066 33 1 0.000001997 0.000000507 0.000001039 34 1 -0.000000285 -0.000000285 -0.000000118 35 1 0.000000268 0.000001417 0.000000013 36 1 -0.000000708 0.000000532 -0.000000473 37 1 -0.000000999 -0.000000606 -0.000000491 38 1 -0.000001570 -0.000001706 -0.000000634 39 1 -0.000001750 -0.000002050 -0.000000783 40 1 -0.000001242 -0.000000919 -0.000000609 41 1 0.000000114 0.000000015 0.000000063 42 1 0.000001339 0.000001470 0.000000575 43 1 0.000001654 0.000001964 0.000000709 44 1 0.000001041 0.000000633 0.000000511 45 1 0.000000600 -0.000000132 0.000000361 46 1 -0.000000860 0.000000743 -0.000000536 47 1 -0.000000841 0.000001585 -0.000000600 48 1 -0.000000394 0.000001429 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003020 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000050 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 3.64D-12 DEPred=-2.37D-11 R=-1.53D-01 Trust test=-1.53D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00116 0.00181 0.00261 0.00349 0.00697 Eigenvalues --- 0.00862 0.01146 0.01384 0.01697 0.01761 Eigenvalues --- 0.01838 0.01886 0.01955 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02247 0.02256 0.02268 0.02281 0.02293 Eigenvalues --- 0.02306 0.02318 0.02324 0.02335 0.02434 Eigenvalues --- 0.02514 0.02618 0.02775 0.03762 0.04622 Eigenvalues --- 0.04935 0.05008 0.05372 0.05500 0.05594 Eigenvalues --- 0.05703 0.05998 0.06487 0.06755 0.07238 Eigenvalues --- 0.07661 0.08187 0.08310 0.09554 0.12797 Eigenvalues --- 0.15060 0.15595 0.15863 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16010 0.16013 Eigenvalues --- 0.16029 0.16119 0.16199 0.16882 0.17268 Eigenvalues --- 0.19132 0.19549 0.21132 0.22048 0.22302 Eigenvalues --- 0.22833 0.23042 0.23113 0.23867 0.24293 Eigenvalues --- 0.24483 0.24640 0.24921 0.25005 0.25021 Eigenvalues --- 0.25699 0.25782 0.25961 0.26368 0.27969 Eigenvalues --- 0.29627 0.29835 0.30649 0.31169 0.32204 Eigenvalues --- 0.33641 0.34612 0.34776 0.34995 0.35046 Eigenvalues --- 0.35133 0.35181 0.35431 0.35858 0.35953 Eigenvalues --- 0.35992 0.36031 0.36032 0.36054 0.36212 Eigenvalues --- 0.36502 0.36517 0.36603 0.37269 0.38557 Eigenvalues --- 0.39251 0.40820 0.41993 0.42917 0.43000 Eigenvalues --- 0.43569 0.44257 0.46143 0.46503 0.47203 Eigenvalues --- 0.47281 0.47623 0.48101 0.48203 0.48354 Eigenvalues --- 0.48860 0.50156 0.51135 0.52323 0.52867 Eigenvalues --- 0.53276 0.53685 0.54973 0.56250 0.61272 Eigenvalues --- 0.64407 0.69699 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.79523944D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52130 0.47870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 -0.00000 0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 -0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.467478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900808 8.090832 6.694008 2 9 0 -1.723564 11.016857 3.033710 3 9 0 2.311071 9.211214 -0.086316 4 8 0 1.182464 8.320943 4.470127 5 7 0 1.081545 11.278815 4.989410 6 7 0 2.355168 11.067785 5.378236 7 7 0 2.183474 13.004694 4.225255 8 7 0 -0.474358 7.323298 6.509530 9 7 0 3.564431 4.011043 12.041788 10 6 0 2.971863 12.129506 4.897504 11 6 0 1.001240 12.430682 4.301016 12 6 0 0.044787 10.309817 5.235368 13 6 0 0.064244 9.133171 4.230340 14 6 0 -1.252297 8.309450 4.388238 15 6 0 -1.246146 7.079338 3.480129 16 6 0 -1.420548 7.885674 5.816487 17 6 0 -2.169516 7.368991 8.064571 18 6 0 -0.874063 7.026973 7.792591 19 6 0 2.813727 4.524089 11.323215 20 6 0 0.071477 6.388579 8.713490 21 6 0 -0.191084 6.311929 10.084729 22 6 0 0.701804 5.700160 10.942717 23 6 0 1.886973 5.155137 10.439308 24 6 0 2.163009 5.231939 9.071964 25 6 0 1.260695 5.843377 8.221585 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193187 1.984998 28 6 0 1.305857 9.653681 0.684409 29 6 0 0.399074 10.549146 0.148835 30 6 0 -0.633364 11.001706 0.958261 31 6 0 -0.719153 10.539125 2.255746 32 1 0 4.028222 12.281024 5.043820 33 1 0 0.073654 12.798908 3.895196 34 1 0 1.028589 7.882512 5.322464 35 1 0 -2.084134 8.959734 4.117386 36 1 0 -2.727629 7.220843 8.972576 37 1 0 -1.093697 6.747376 10.489815 38 1 0 0.493858 5.647006 12.001419 39 1 0 3.079513 4.811041 8.684767 40 1 0 1.467189 5.898192 7.163164 41 1 0 1.944547 8.498191 2.371678 42 1 0 0.505964 10.884642 -0.871749 43 1 0 -1.366769 11.708210 0.598877 44 1 0 -0.910040 10.827571 5.197709 45 1 0 0.190145 9.913116 6.237514 46 1 0 -0.388035 6.452612 3.714418 47 1 0 -2.155328 6.497334 3.620382 48 1 0 -1.183280 7.378038 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655288 4.216188 4.777814 0.000000 5 N 5.378478 3.429580 5.616913 3.004803 0.000000 6 N 6.182135 4.704833 5.771493 3.121704 1.348271 7 N 7.489373 4.542711 5.744251 4.795779 2.185598 8 N 2.551627 5.223430 7.404595 2.810609 4.514168 9 N 9.329670 12.577352 13.255323 9.032113 10.426949 10 C 7.350277 5.172886 5.813049 4.229627 2.074951 11 C 6.307669 3.321073 5.597260 4.117207 1.344296 12 C 3.965861 2.911060 5.887554 2.415683 1.440250 13 C 3.993452 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753671 3.991400 5.469756 2.901694 5.033059 16 C 1.733004 4.199997 7.108103 2.962738 4.296269 17 C 1.712975 6.230198 9.481899 5.006198 5.942452 18 C 2.538971 6.267996 8.774575 4.116118 5.455308 19 C 8.173562 11.465555 12.345008 8.002621 9.420396 20 C 3.976235 7.543409 9.508924 4.793167 6.229238 21 C 4.690851 8.614041 10.868155 6.119357 7.228542 22 C 6.061819 9.833721 11.685753 6.999569 8.167463 23 C 6.750438 10.111312 11.288064 6.793363 8.237083 24 C 6.282529 9.221238 9.986523 5.628527 7.375738 25 C 4.970176 7.911052 9.025898 4.496431 6.326376 26 C 5.198976 2.365698 3.614112 2.345787 2.878110 27 C 6.351671 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015355 4.606996 29 C 7.731224 3.612043 2.345440 4.924647 4.942606 30 C 6.820065 2.344410 3.600930 4.776706 4.389518 31 C 5.518327 1.357313 4.053500 3.666056 3.355976 32 H 8.263915 6.222677 6.220180 4.910163 3.112923 33 H 6.232717 2.673548 5.807755 4.648889 2.126930 34 H 4.167096 4.757820 5.715340 0.970761 3.413004 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119550 10.555264 6.063917 6.844161 37 H 4.413464 8.615028 11.380575 6.625230 7.451179 38 H 6.757562 10.685133 12.732603 8.021501 9.012820 39 H 7.105236 9.670375 9.842963 5.803568 7.712304 40 H 4.909905 7.309858 8.015186 3.633626 5.815928 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902530 43 H 7.251850 2.556108 4.497887 5.740971 5.045335 44 H 3.700244 2.319600 6.396022 3.345315 2.052662 45 H 3.617056 3.891643 6.706849 2.577473 2.053653 46 H 4.227972 4.804096 5.416700 2.555039 5.203605 47 H 3.541491 4.577848 6.407299 3.897239 5.934151 48 H 4.647007 3.727066 4.682895 3.259814 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675346 0.000000 9 N 9.780739 11.995457 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830575 0.000000 11 C 2.202501 1.316399 5.756761 11.720914 2.080831 12 C 2.435731 3.585620 3.288206 9.919164 3.463119 13 C 3.210722 4.413599 2.959804 9.975281 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699122 6.886752 3.135673 10.288736 6.730880 16 C 4.957209 6.459517 1.300712 8.866632 6.176399 17 C 6.431971 8.090119 2.300827 7.744173 7.689382 18 C 5.708345 7.603128 1.376160 6.844833 7.014878 19 C 8.852854 11.076954 6.466733 1.158931 9.957767 20 C 6.183376 8.269084 2.455417 5.378753 7.478785 21 C 7.159096 9.206794 3.726279 4.819549 8.411643 22 C 7.906230 10.033736 4.865294 3.500815 9.112313 23 C 7.796991 10.015883 5.071485 2.586650 8.973873 24 C 6.909244 9.160061 4.230313 3.503488 8.102887 25 C 6.047888 8.252675 2.851614 4.822717 7.313893 26 C 3.660005 4.168027 4.416992 11.331577 4.287129 27 C 4.040338 4.525596 5.179528 11.554460 4.492807 28 C 5.013257 4.953493 6.521647 12.881404 5.162892 29 C 5.607310 5.082421 7.185223 13.935875 5.627312 30 C 5.335903 4.756027 6.661273 13.759921 5.457768 31 C 4.413715 4.287569 5.338179 12.519248 4.809553 32 H 2.093536 2.144024 6.855697 10.843397 1.077154 33 H 3.225135 2.145373 6.092402 12.481148 3.138843 34 H 3.450925 5.364174 1.995168 8.158927 4.689761 35 H 5.073561 5.880970 3.315367 10.917508 6.018234 36 H 7.317996 8.950358 3.339809 7.701487 8.554845 37 H 7.529200 9.441323 4.069144 5.620881 8.761851 38 H 8.758760 10.837855 5.823078 3.479429 9.931209 39 H 7.113696 9.371557 4.865500 3.484929 8.241048 40 H 5.540683 7.723130 2.495549 5.635666 6.799009 41 H 3.976281 4.878668 4.934906 10.782836 4.541103 42 H 6.520384 5.769585 8.253938 14.945234 6.396454 43 H 6.091406 5.237912 7.413479 14.645932 6.122043 44 H 3.279005 3.905811 3.767045 10.645533 4.105402 45 H 2.599797 4.192899 2.687511 8.939232 3.800785 46 H 5.620790 7.057152 2.928855 9.535635 6.701920 47 H 6.657601 7.844540 3.443117 10.479378 7.722725 48 H 5.898795 6.796931 4.135821 11.232197 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059657 4.642843 4.775285 3.903996 4.685469 18 C 6.701338 4.261542 4.243362 3.657517 4.328800 19 C 10.728961 8.843278 8.894503 8.885686 9.193795 20 C 7.539323 5.241579 5.256564 4.914257 5.440711 21 C 8.503653 6.289280 6.503727 6.129133 6.732221 22 C 9.460538 7.365762 7.566245 7.320390 7.834977 23 C 9.560162 7.552839 7.595945 7.511336 7.870779 24 C 8.713986 6.707546 6.562450 6.562978 6.804692 25 C 7.670122 5.508631 5.308887 5.204920 5.503931 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986444 3.631132 2.524537 3.557025 3.573418 28 C 4.569942 4.767813 3.792909 4.697814 4.577774 29 C 4.598195 5.104470 4.333103 5.071075 5.083684 30 C 3.985965 4.385458 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126779 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707065 5.884525 34 H 4.661539 2.620546 1.920115 2.501498 3.035409 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929083 5.585228 5.825835 4.937390 5.690499 37 H 8.659674 6.449523 6.798079 6.300355 7.019197 38 H 10.274819 8.229394 8.528047 8.252163 8.814282 39 H 9.033018 7.165505 6.900332 7.033037 7.137559 40 H 7.147196 5.020165 4.586370 4.572743 4.724620 41 H 4.480698 3.884817 2.719074 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040619 43 H 4.453681 5.044308 4.676126 5.091555 5.453680 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841162 4.206709 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717085 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219826 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934836 3.752698 2.447983 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277345 6.743692 27 C 4.831656 7.194114 6.541548 10.561881 7.379020 28 C 6.074319 8.471412 7.885296 11.906745 8.755040 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127486 7.909773 12.699379 9.051039 31 C 4.495735 6.774641 6.558648 11.440319 7.717162 32 H 7.043097 8.465517 7.693712 10.053649 7.990196 33 H 5.483052 7.204131 7.028733 11.452340 8.019244 34 H 2.498467 4.243906 3.233196 7.104558 3.827135 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480137 1.076062 2.205824 6.595803 2.931685 37 H 4.821053 2.724995 2.720558 4.572256 2.154460 38 H 6.850545 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871972 4.619209 2.667282 3.396724 40 H 3.755349 4.025097 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832547 6.940997 42 H 7.578770 9.968742 9.584199 13.946310 10.596234 43 H 6.468240 8.672360 8.596875 13.568330 9.808872 44 H 3.049305 4.665507 4.602092 9.545793 5.747064 45 H 2.623378 3.921570 3.446828 7.860607 4.308932 46 H 2.745623 4.789286 4.146999 8.477280 5.020554 47 H 2.700050 4.528886 4.396531 9.376505 5.559697 48 H 3.427316 5.715031 5.377690 10.154622 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012215 9.055110 9.015261 7.911943 6.700135 27 C 8.711435 9.628452 9.393109 8.173867 7.079420 28 C 10.088317 11.010363 10.757911 9.520377 8.445678 29 C 10.817776 11.836900 11.713369 10.535957 9.383813 30 C 10.270445 11.383252 11.420364 10.341281 9.107782 31 C 8.912969 10.044809 10.136563 9.106806 7.846088 32 H 8.879381 9.442977 9.191002 8.330340 7.694200 33 H 8.970022 10.022692 10.224518 9.403369 8.276842 34 H 5.160766 6.037939 5.861527 4.729820 3.552021 35 H 6.797330 8.060486 8.379222 7.515485 6.143616 36 H 2.914973 4.237328 5.264314 5.280526 4.285805 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296495 9.101435 8.733040 7.457209 6.460427 42 H 11.892855 12.903442 12.754389 11.557520 10.424620 43 H 10.976497 12.139633 12.262288 11.233638 9.970232 44 H 6.692599 7.867243 8.214265 7.467569 6.220781 45 H 5.283459 6.336381 6.570591 5.817191 4.652461 46 H 6.374907 7.348622 7.216872 6.058148 4.837771 47 H 6.758728 7.900335 8.039866 7.068876 5.767837 48 H 7.786847 8.873848 8.856189 7.736204 6.466021 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176855 5.176473 5.772232 6.334903 6.329205 33 H 3.348089 4.237523 4.660463 4.382071 3.515024 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235676 8.262808 9.533174 9.935405 9.105499 37 H 8.309260 9.146135 10.504782 11.118349 10.448050 38 H 10.029834 10.650191 12.032768 12.826680 12.324560 39 H 8.139286 8.219503 9.518547 10.628864 10.573963 40 H 5.883771 6.142731 7.490259 8.483693 8.304155 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359484 3.616182 4.721977 5.487670 5.324552 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217539 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774525 0.000000 33 H 2.902233 4.150439 0.000000 34 H 4.417799 5.331262 5.207680 0.000000 35 H 2.797025 7.017845 4.409611 3.507372 0.000000 36 H 7.756338 9.310321 8.046228 5.279232 5.197182 37 H 9.072902 9.301300 9.026226 5.700364 6.817870 38 H 10.971890 10.242564 10.818370 7.063418 8.931864 39 H 9.411330 8.364042 9.786787 4.994528 8.045861 40 H 7.099373 7.196600 7.761535 2.741910 5.591216 41 H 3.357700 5.078569 4.931278 3.150425 4.414837 42 H 3.376614 7.024966 5.155101 6.903202 5.941830 43 H 2.128704 7.013670 3.759010 6.533450 4.522017 44 H 2.962227 5.150014 2.559368 3.528061 2.456503 45 H 4.131972 4.665055 3.718578 2.379843 3.252111 46 H 4.351661 7.432431 6.365635 2.576286 3.053653 47 H 4.501211 8.585659 6.689822 3.866927 2.513065 48 H 3.200019 7.616001 5.753003 3.671871 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279456 0.000000 38 H 4.693488 2.452772 0.000000 39 H 6.293876 4.941991 4.287730 0.000000 40 H 4.756035 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843101 10.147200 7.398535 5.472312 42 H 10.990463 12.196763 13.897893 11.612010 9.505180 43 H 9.597252 11.068654 13.046766 11.520503 9.212898 44 H 5.528267 6.684916 8.666006 8.017153 5.814895 45 H 4.821027 5.454560 7.177363 6.353634 4.313615 46 H 5.806212 6.818420 8.372641 6.278774 3.955133 47 H 5.431112 6.955479 8.830800 7.476305 5.102244 48 H 6.719067 8.079676 9.865096 7.988546 5.618517 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380575 6.440113 6.187555 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900836 48 H 3.322964 5.107476 4.707065 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245384655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847113914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000002 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2347 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3100 1489. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 0.000001209 -0.000000284 2 9 0.000001231 0.000001527 0.000000526 3 9 0.000000552 0.000000451 0.000000243 4 8 -0.000000066 -0.000000156 -0.000000007 5 7 0.000001163 -0.000000191 0.000000660 6 7 0.000001215 -0.000000913 0.000000775 7 7 0.000002027 -0.000000577 0.000001138 8 7 -0.000000645 0.000000080 -0.000000221 9 7 -0.000002266 -0.000003127 -0.000000912 10 6 0.000001701 -0.000001034 0.000000980 11 6 0.000001838 -0.000000002 0.000000985 12 6 0.000000812 0.000000152 0.000000419 13 6 0.000000331 0.000000493 0.000000145 14 6 -0.000000033 0.000000987 -0.000000124 15 6 -0.000000572 0.000001182 -0.000000433 16 6 -0.000000292 0.000000712 -0.000000207 17 6 -0.000000526 0.000000492 -0.000000370 18 6 -0.000000704 -0.000000033 -0.000000481 19 6 -0.000002254 -0.000002423 -0.000001059 20 6 -0.000001117 -0.000000657 -0.000000591 21 6 -0.000001148 -0.000000899 -0.000000564 22 6 -0.000001385 -0.000001552 -0.000000691 23 6 -0.000001730 -0.000001931 -0.000000740 24 6 -0.000001705 -0.000001716 -0.000000655 25 6 -0.000001322 -0.000001131 -0.000000553 26 6 0.000000602 0.000000716 0.000000248 27 6 0.000000420 0.000000460 0.000000225 28 6 0.000000684 0.000000755 0.000000294 29 6 0.000001137 0.000001259 0.000000515 30 6 0.000001314 0.000001523 0.000000594 31 6 0.000001104 0.000001229 0.000000418 32 1 0.000001734 -0.000001583 0.000001078 33 1 0.000002050 0.000000488 0.000001054 34 1 -0.000000286 -0.000000284 -0.000000139 35 1 0.000000252 0.000001422 0.000000008 36 1 -0.000000758 0.000000526 -0.000000418 37 1 -0.000001025 -0.000000548 -0.000000483 38 1 -0.000001573 -0.000001649 -0.000000731 39 1 -0.000001863 -0.000002037 -0.000000785 40 1 -0.000001279 -0.000000947 -0.000000579 41 1 0.000000122 0.000000021 0.000000067 42 1 0.000001337 0.000001465 0.000000589 43 1 0.000001648 0.000001960 0.000000705 44 1 0.000001094 0.000000624 0.000000519 45 1 0.000000599 -0.000000113 0.000000310 46 1 -0.000000879 0.000000759 -0.000000537 47 1 -0.000000848 0.000001586 -0.000000597 48 1 -0.000000392 0.000001423 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003127 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000037 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= 2.73D-12 DEPred=-1.47D-11 R=-1.86D-01 Trust test=-1.86D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00215 0.00254 0.00341 0.00682 Eigenvalues --- 0.00850 0.01140 0.01375 0.01698 0.01739 Eigenvalues --- 0.01832 0.01874 0.01956 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02268 0.02281 0.02292 Eigenvalues --- 0.02308 0.02318 0.02321 0.02335 0.02434 Eigenvalues --- 0.02514 0.02618 0.02770 0.03754 0.04625 Eigenvalues --- 0.04807 0.05008 0.05365 0.05471 0.05585 Eigenvalues --- 0.05702 0.05998 0.06473 0.06747 0.07157 Eigenvalues --- 0.07670 0.08171 0.08303 0.09543 0.12782 Eigenvalues --- 0.14770 0.15560 0.15844 0.15919 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16012 Eigenvalues --- 0.16030 0.16121 0.16181 0.16851 0.17259 Eigenvalues --- 0.19097 0.19548 0.20954 0.22047 0.22280 Eigenvalues --- 0.22851 0.22939 0.23126 0.23803 0.24286 Eigenvalues --- 0.24432 0.24638 0.24898 0.25005 0.25021 Eigenvalues --- 0.25609 0.25748 0.25943 0.26400 0.27980 Eigenvalues --- 0.29592 0.29806 0.30632 0.31181 0.32190 Eigenvalues --- 0.33650 0.34597 0.34765 0.34992 0.35044 Eigenvalues --- 0.35130 0.35176 0.35433 0.35855 0.35953 Eigenvalues --- 0.35992 0.36024 0.36036 0.36041 0.36208 Eigenvalues --- 0.36502 0.36517 0.36607 0.37272 0.38480 Eigenvalues --- 0.39240 0.40794 0.41713 0.42644 0.42946 Eigenvalues --- 0.43562 0.44270 0.46143 0.46518 0.47170 Eigenvalues --- 0.47269 0.47623 0.48081 0.48194 0.48368 Eigenvalues --- 0.48869 0.50090 0.51065 0.52178 0.52854 Eigenvalues --- 0.53238 0.53692 0.54961 0.56257 0.61258 Eigenvalues --- 0.64343 0.69440 1.29203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.64325016D-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= 1.58516262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 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0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.882273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090855 6.694014 2 9 0 -1.723578 11.016838 3.033697 3 9 0 2.311095 9.211237 -0.086304 4 8 0 1.182473 8.320959 4.470134 5 7 0 1.081522 11.278829 4.989415 6 7 0 2.355143 11.067815 5.378256 7 7 0 2.183443 13.004714 4.225261 8 7 0 -0.474353 7.323287 6.509525 9 7 0 3.564413 4.010996 12.041777 10 6 0 2.971832 12.129538 4.897525 11 6 0 1.001214 12.430691 4.301012 12 6 0 0.044771 10.309822 5.235366 13 6 0 0.064245 9.133175 4.230340 14 6 0 -1.252288 8.309441 4.388233 15 6 0 -1.246119 7.079325 3.480130 16 6 0 -1.420541 7.885671 5.816484 17 6 0 -2.169500 7.369016 8.064578 18 6 0 -0.874053 7.026979 7.792590 19 6 0 2.813713 4.524053 11.323206 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191043 6.311996 10.084737 22 6 0 0.701840 5.700217 10.942724 23 6 0 1.886966 5.155113 10.439302 24 6 0 2.162967 5.231847 9.071946 25 6 0 1.260658 5.843297 8.221569 26 6 0 0.183186 9.635531 2.803987 27 6 0 1.216699 9.193200 1.985004 28 6 0 1.305871 9.653693 0.684415 29 6 0 0.399081 10.549146 0.148834 30 6 0 -0.633367 11.001695 0.958254 31 6 0 -0.719157 10.539116 2.255739 32 1 0 4.028189 12.281068 5.043851 33 1 0 0.073629 12.798904 3.895179 34 1 0 1.028596 7.882524 5.322468 35 1 0 -2.084130 8.959715 4.117374 36 1 0 -2.727608 7.220878 8.972587 37 1 0 -1.093620 6.747510 10.489832 38 1 0 0.493923 5.647116 12.001434 39 1 0 3.079438 4.810887 8.684740 40 1 0 1.467124 5.898061 7.163140 41 1 0 1.944567 8.498214 2.371689 42 1 0 0.505972 10.884641 -0.871750 43 1 0 -1.366778 11.708190 0.598864 44 1 0 -0.910061 10.827567 5.197701 45 1 0 0.190126 9.913124 6.237514 46 1 0 -0.388005 6.452606 3.714430 47 1 0 -2.155298 6.497315 3.620376 48 1 0 -1.183245 7.378022 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378444 3.429585 5.616913 3.004802 0.000000 6 N 6.182099 4.704840 5.771503 3.121707 1.348271 7 N 7.489338 4.542718 5.744245 4.795775 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514177 9 N 9.329667 12.577367 13.255325 9.032120 10.426982 10 C 7.350241 5.172894 5.813055 4.229627 2.074951 11 C 6.307636 3.321078 5.597251 4.117202 1.344296 12 C 3.965830 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469760 2.901693 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296264 17 C 1.712975 6.230185 9.481898 5.006190 5.942425 18 C 2.538971 6.267993 8.774573 4.116114 5.455300 19 C 8.173559 11.465567 12.345009 8.002627 9.420425 20 C 3.976234 7.543411 9.508922 4.793167 6.229243 21 C 4.690851 8.614021 10.868135 6.119333 7.228496 22 C 6.061819 9.833708 11.685736 6.999551 8.167433 23 C 6.750436 10.111321 11.288064 6.793368 8.237105 24 C 6.282526 9.221269 9.986542 5.628557 7.375810 25 C 4.970172 7.911082 9.025918 4.496464 6.326447 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068765 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942609 30 C 6.820055 2.344409 3.600930 4.776706 4.389522 31 C 5.518314 1.357313 4.053500 3.666055 3.355980 32 H 8.263879 6.222686 6.220190 4.910164 3.112923 33 H 6.232687 2.673549 5.807738 4.648882 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413007 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119536 10.555262 6.063909 6.844129 37 H 4.413465 8.614984 11.380539 6.625186 7.451086 38 H 6.757563 10.685108 12.732576 8.021472 9.012762 39 H 7.105233 9.670423 9.842999 5.803618 7.712417 40 H 4.909899 7.309908 8.015226 3.633695 5.816050 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902533 43 H 7.251838 2.556107 4.497887 5.740971 5.045340 44 H 3.700210 2.319600 6.396020 3.345315 2.052662 45 H 3.617019 3.891644 6.706849 2.577473 2.053653 46 H 4.227987 4.804098 5.416711 2.555041 5.203607 47 H 3.541522 4.577845 6.407302 3.897240 5.934151 48 H 4.647025 3.727068 4.682896 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780774 11.995497 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830614 0.000000 11 C 2.202501 1.316399 5.756770 11.720951 2.080831 12 C 2.435731 3.585620 3.288216 9.919189 3.463119 13 C 3.210725 4.413597 2.959808 9.975291 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730882 16 C 4.957204 6.459512 1.300712 8.866630 6.176394 17 C 6.431938 8.090090 2.300827 7.744170 7.689349 18 C 5.708334 7.603121 1.376160 6.844831 7.014867 19 C 8.852883 11.076989 6.466732 1.158931 9.957800 20 C 6.183376 8.269088 2.455417 5.378751 7.478786 21 C 7.159038 9.206743 3.726274 4.819549 8.411584 22 C 7.906189 10.033700 4.865290 3.500815 9.112270 23 C 7.797013 10.015909 5.071484 2.586650 8.973897 24 C 6.909327 9.160144 4.230317 3.503487 8.102974 25 C 6.047968 8.252752 2.851619 4.822716 7.313974 26 C 3.660013 4.168026 4.416994 11.331586 4.287134 27 C 4.040346 4.525592 5.179529 11.554466 4.492811 28 C 5.013268 4.953489 6.521648 12.881409 5.162899 29 C 5.607321 5.082422 7.185224 13.935882 5.627322 30 C 5.335914 4.756031 6.661275 13.759931 5.457778 31 C 4.413724 4.287572 5.338181 12.519259 4.809561 32 H 2.093536 2.144024 6.855704 10.843438 1.077154 33 H 3.225135 2.145373 6.092411 12.481184 3.138843 34 H 3.450930 5.364174 1.995170 8.158933 4.689763 35 H 5.073564 5.880972 3.315368 10.917510 6.018236 36 H 7.317957 8.950323 3.339809 7.701480 8.554805 37 H 7.529090 9.441218 4.069134 5.620882 8.761736 38 H 8.758687 10.837785 5.823073 3.479428 9.931131 39 H 7.113830 9.371689 4.865506 3.484928 8.241191 40 H 5.540825 7.723261 2.495559 5.635667 6.799152 41 H 3.976288 4.878660 4.934907 10.782839 4.541104 42 H 6.520396 5.769587 8.253938 14.945241 6.396465 43 H 6.091417 5.237919 7.413481 14.645944 6.122055 44 H 3.279005 3.905812 3.767055 10.645559 4.105402 45 H 2.599794 4.192899 2.687522 8.939261 3.800783 46 H 5.620794 7.057153 2.928839 9.535606 6.701923 47 H 6.657604 7.844539 3.443107 10.479354 7.722727 48 H 5.898798 6.796930 4.135810 11.232174 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549151 1.529011 0.000000 16 C 5.368311 2.891599 2.505336 1.499263 2.477734 17 C 7.059632 4.642820 4.775275 3.903996 4.685479 18 C 6.701332 4.261537 4.243359 3.657515 4.328797 19 C 10.728993 8.843301 8.894511 8.885684 9.193775 20 C 7.539329 5.241584 5.256565 4.914256 5.440702 21 C 8.503609 6.289246 6.503705 6.129126 6.732222 22 C 9.460510 7.365741 7.566229 7.320384 7.834973 23 C 9.560187 7.552857 7.595952 7.511333 7.870761 24 C 8.714059 6.707602 6.562479 6.562981 6.804664 25 C 7.670192 5.508688 5.308918 5.204924 5.503903 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986437 3.631132 2.524537 3.557027 3.573422 28 C 4.569935 4.767812 3.792909 4.697815 4.577778 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832046 4.404095 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661539 2.620549 1.920116 2.501497 3.035403 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929052 5.585202 5.825824 4.937392 5.690512 37 H 8.659582 6.449450 6.798035 6.300342 7.019207 38 H 10.274762 8.229352 8.528020 8.252154 8.814283 39 H 9.033133 7.165589 6.900379 7.033043 7.137522 40 H 7.147314 5.020262 4.586430 4.572752 4.724577 41 H 4.480689 3.884816 2.719075 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040622 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165347 4.168772 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018713 2.496325 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727867 10.277352 6.743692 27 C 4.831656 7.194109 6.541546 10.561885 7.379019 28 C 6.074319 8.471408 7.885294 11.906749 8.755039 29 C 6.521302 8.908975 8.511965 12.922801 9.527379 30 C 5.825088 8.127478 7.909770 12.699388 9.051040 31 C 4.495733 6.774632 6.558645 11.440329 7.717163 32 H 7.043091 8.465482 7.693699 10.053683 7.990195 33 H 5.483049 7.204110 7.028730 11.452372 8.019252 34 H 2.498466 4.243899 3.233193 7.104564 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665087 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832550 6.940996 42 H 7.578770 9.968738 9.584197 13.946315 10.596233 43 H 6.468238 8.672351 8.596872 13.568340 9.808873 44 H 3.049301 4.665485 4.602089 9.545816 5.747070 45 H 2.623372 3.921541 3.446821 7.860633 4.308938 46 H 2.745621 4.789292 4.146991 8.477252 5.020538 47 H 2.700053 4.528906 4.396533 9.376483 5.559690 48 H 3.427317 5.715040 5.377687 10.154600 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055094 9.015266 7.911970 6.700163 27 C 8.711415 9.628435 9.393112 8.173891 7.079444 28 C 10.088297 11.010347 10.757913 9.520400 8.445701 29 C 10.817756 11.836885 11.713373 10.535981 9.383836 30 C 10.270425 11.383238 11.420371 10.341307 9.107808 31 C 8.912949 10.044794 10.136570 9.106834 7.846115 32 H 8.879317 9.442929 9.191025 8.330433 7.694285 33 H 8.969987 10.022670 10.224543 9.403436 8.276906 34 H 5.160744 6.037922 5.861531 4.729848 3.552054 35 H 6.797324 8.060482 8.379223 7.515492 6.143622 36 H 2.914980 4.237330 5.264308 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101417 8.733041 7.457231 6.460450 42 H 11.892835 12.903427 12.754392 11.557543 10.424642 43 H 10.976477 12.139619 12.262295 11.233665 9.970257 44 H 6.692570 7.867226 8.214285 7.467621 6.220833 45 H 5.283421 6.336358 6.570612 5.817255 4.652527 46 H 6.374902 7.348612 7.216847 6.058110 4.837733 47 H 6.758743 7.900341 8.039847 7.068835 5.767796 48 H 7.786844 8.873840 8.856170 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334916 6.329218 33 H 3.348079 4.237509 4.660448 4.382057 3.515015 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235668 8.262804 9.533170 9.935399 9.105491 37 H 8.309218 9.146096 10.504744 11.118310 10.448009 38 H 10.029807 10.650164 12.032740 12.826653 12.324534 39 H 8.139331 8.219545 9.518587 10.628905 10.574006 40 H 5.883824 6.142780 7.490303 8.483737 8.304201 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616192 4.721987 5.487679 5.324558 47 H 3.997924 4.616557 5.528316 5.915555 5.449093 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774536 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331264 5.207679 0.000000 35 H 2.797024 7.017848 4.409611 3.507372 0.000000 36 H 7.756328 9.310278 8.046203 5.279224 5.197183 37 H 9.072859 9.301177 9.026145 5.700325 6.817857 38 H 10.971864 10.242476 10.818322 7.063392 8.931857 39 H 9.411375 8.364198 9.786889 4.994574 8.045871 40 H 7.099422 7.196751 7.761639 2.741983 5.591227 41 H 3.357700 5.078574 4.931264 3.150424 4.414838 42 H 3.376614 7.024981 5.155088 6.903201 5.941829 43 H 2.128704 7.013684 3.759005 6.533451 4.522015 44 H 2.962226 5.150014 2.559371 3.528065 2.456505 45 H 4.131972 4.665052 3.718580 2.379848 3.252111 46 H 4.351667 7.432436 6.365632 2.576279 3.053653 47 H 4.501210 8.585662 6.689818 3.866924 2.513064 48 H 3.200021 7.616003 5.752998 3.671862 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279479 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843064 10.147173 7.398576 5.472362 42 H 10.990458 12.196724 13.897866 11.612050 9.505222 43 H 9.597242 11.068613 13.046740 11.520547 9.212942 44 H 5.528241 6.684849 8.665970 8.017230 5.814980 45 H 4.820994 5.454477 7.177317 6.353727 4.313726 46 H 5.806220 6.818426 8.372637 6.278725 3.955075 47 H 5.431136 6.955514 8.830818 7.476248 5.102177 48 H 6.719079 8.079681 9.865094 7.988510 5.618480 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768567 0.000000 46 H 3.380585 6.440122 6.187561 4.648969 4.321501 47 H 4.729874 6.819838 6.074909 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245441895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847171139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000020 0.000016 -0.000022 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1343 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2881 2720. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001163 -0.000000235 2 9 0.000001259 0.000001528 0.000000508 3 9 0.000000569 0.000000441 0.000000223 4 8 0.000000010 -0.000000112 0.000000004 5 7 0.000001245 -0.000000245 0.000000688 6 7 0.000001125 -0.000000904 0.000000674 7 7 0.000002114 -0.000000579 0.000001223 8 7 -0.000000626 0.000000120 -0.000000387 9 7 -0.000002319 -0.000003070 -0.000000970 10 6 0.000001704 -0.000000957 0.000000944 11 6 0.000001843 -0.000000083 0.000001010 12 6 0.000000819 0.000000221 0.000000424 13 6 0.000000242 0.000000342 0.000000078 14 6 -0.000000021 0.000001054 -0.000000092 15 6 -0.000000617 0.000001216 -0.000000416 16 6 -0.000000289 0.000000677 -0.000000211 17 6 -0.000000692 0.000000471 -0.000000360 18 6 -0.000000704 0.000000019 -0.000000407 19 6 -0.000002092 -0.000002542 -0.000000886 20 6 -0.000001101 -0.000000684 -0.000000550 21 6 -0.000001221 -0.000000888 -0.000000567 22 6 -0.000001569 -0.000001497 -0.000000674 23 6 -0.000001645 -0.000001976 -0.000000742 24 6 -0.000001632 -0.000001701 -0.000000724 25 6 -0.000001363 -0.000001063 -0.000000633 26 6 0.000000605 0.000000758 0.000000250 27 6 0.000000434 0.000000430 0.000000251 28 6 0.000000712 0.000000709 0.000000336 29 6 0.000001153 0.000001285 0.000000462 30 6 0.000001277 0.000001548 0.000000623 31 6 0.000001049 0.000001258 0.000000459 32 1 0.000001723 -0.000001587 0.000001066 33 1 0.000002011 0.000000504 0.000001030 34 1 -0.000000283 -0.000000323 -0.000000115 35 1 0.000000263 0.000001418 0.000000007 36 1 -0.000000763 0.000000555 -0.000000445 37 1 -0.000001012 -0.000000604 -0.000000480 38 1 -0.000001594 -0.000001671 -0.000000677 39 1 -0.000001813 -0.000002027 -0.000000804 40 1 -0.000001247 -0.000000926 -0.000000592 41 1 0.000000110 0.000000024 0.000000050 42 1 0.000001337 0.000001471 0.000000567 43 1 0.000001654 0.000001960 0.000000702 44 1 0.000001044 0.000000634 0.000000509 45 1 0.000000610 -0.000000136 0.000000343 46 1 -0.000000853 0.000000756 -0.000000529 47 1 -0.000000823 0.000001587 -0.000000594 48 1 -0.000000403 0.000001424 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000025 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= 6.37D-12 DEPred=-1.88D-11 R=-3.38D-01 Trust test=-3.38D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00170 0.00251 0.00351 0.00688 Eigenvalues --- 0.00858 0.01142 0.01379 0.01698 0.01750 Eigenvalues --- 0.01838 0.01881 0.01956 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02245 0.02256 0.02268 0.02281 0.02293 Eigenvalues --- 0.02307 0.02318 0.02321 0.02335 0.02435 Eigenvalues --- 0.02514 0.02618 0.02772 0.03759 0.04623 Eigenvalues --- 0.04900 0.05008 0.05360 0.05491 0.05587 Eigenvalues --- 0.05703 0.05994 0.06481 0.06753 0.07239 Eigenvalues --- 0.07674 0.08187 0.08316 0.09543 0.12788 Eigenvalues --- 0.14865 0.15593 0.15859 0.15923 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16030 0.16122 0.16196 0.16885 0.17258 Eigenvalues --- 0.19120 0.19529 0.20969 0.22048 0.22306 Eigenvalues --- 0.22848 0.23025 0.23125 0.23823 0.24302 Eigenvalues --- 0.24431 0.24639 0.24918 0.25004 0.25022 Eigenvalues --- 0.25692 0.25786 0.25963 0.26382 0.27976 Eigenvalues --- 0.29635 0.29827 0.30626 0.31167 0.32204 Eigenvalues --- 0.33649 0.34594 0.34776 0.34991 0.35045 Eigenvalues --- 0.35132 0.35177 0.35431 0.35858 0.35953 Eigenvalues --- 0.35993 0.36025 0.36035 0.36045 0.36209 Eigenvalues --- 0.36502 0.36517 0.36604 0.37289 0.38544 Eigenvalues --- 0.39247 0.40812 0.41772 0.42686 0.42945 Eigenvalues --- 0.43587 0.44276 0.46145 0.46594 0.47207 Eigenvalues --- 0.47281 0.47622 0.48075 0.48188 0.48365 Eigenvalues --- 0.48871 0.50175 0.51133 0.52305 0.52848 Eigenvalues --- 0.53251 0.53693 0.54978 0.56255 0.61264 Eigenvalues --- 0.64427 0.69535 1.29277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.45022894D-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= 1.62283491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 -0.00001 -0.00001 -3.11532 D5 1.20135 0.00000 0.00000 -0.00001 -0.00001 1.20134 D6 -0.89672 -0.00000 0.00000 -0.00001 -0.00001 -0.89673 D7 -2.97703 0.00000 0.00000 -0.00001 -0.00001 -2.97703 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 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3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.355781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900808 8.090831 6.694008 2 9 0 -1.723563 11.016857 3.033710 3 9 0 2.311073 9.211215 -0.086316 4 8 0 1.182464 8.320942 4.470127 5 7 0 1.081544 11.278815 4.989410 6 7 0 2.355168 11.067786 5.378233 7 7 0 2.183471 13.004696 4.225256 8 7 0 -0.474357 7.323297 6.509530 9 7 0 3.564431 4.011043 12.041788 10 6 0 2.971861 12.129507 4.897503 11 6 0 1.001237 12.430683 4.301018 12 6 0 0.044787 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252296 8.309450 4.388237 15 6 0 -1.246147 7.079338 3.480129 16 6 0 -1.420547 7.885673 5.816487 17 6 0 -2.169516 7.368990 8.064571 18 6 0 -0.874062 7.026972 7.792590 19 6 0 2.813726 4.524089 11.323216 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191082 6.311932 10.084729 22 6 0 0.701806 5.700164 10.942718 23 6 0 1.886973 5.155137 10.439308 24 6 0 2.163007 5.231935 9.071964 25 6 0 1.260693 5.843373 8.221584 26 6 0 0.183184 9.635528 2.803988 27 6 0 1.216687 9.193186 1.984998 28 6 0 1.305858 9.653682 0.684410 29 6 0 0.399076 10.549147 0.148836 30 6 0 -0.633362 11.001706 0.958261 31 6 0 -0.719152 10.539125 2.255746 32 1 0 4.028221 12.281027 5.043817 33 1 0 0.073651 12.798908 3.895199 34 1 0 1.028589 7.882512 5.322464 35 1 0 -2.084133 8.959734 4.117386 36 1 0 -2.727629 7.220842 8.972575 37 1 0 -1.093694 6.747383 10.489816 38 1 0 0.493861 5.647012 12.001420 39 1 0 3.079510 4.811034 8.684766 40 1 0 1.467186 5.898186 7.163163 41 1 0 1.944548 8.498191 2.371678 42 1 0 0.505966 10.884643 -0.871748 43 1 0 -1.366767 11.708211 0.598877 44 1 0 -0.910040 10.827569 5.197710 45 1 0 0.190146 9.913115 6.237514 46 1 0 -0.388034 6.452612 3.714417 47 1 0 -2.155327 6.497333 3.620382 48 1 0 -1.183281 7.378038 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831698 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655288 4.216188 4.777814 0.000000 5 N 5.378478 3.429579 5.616912 3.004804 0.000000 6 N 6.182136 4.704830 5.771490 3.121705 1.348271 7 N 7.489372 4.542709 5.744252 4.795782 2.185598 8 N 2.551627 5.223430 7.404595 2.810608 4.514168 9 N 9.329669 12.577351 13.255323 9.032112 10.426949 10 C 7.350277 5.172884 5.813047 4.229629 2.074951 11 C 6.307668 3.321071 5.597262 4.117209 1.344296 12 C 3.965861 2.911059 5.887554 2.415683 1.440250 13 C 3.993452 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753670 3.991400 5.469756 2.901694 5.033059 16 C 1.733004 4.199997 7.108103 2.962738 4.296269 17 C 1.712975 6.230198 9.481900 5.006198 5.942452 18 C 2.538971 6.267995 8.774575 4.116118 5.455308 19 C 8.173561 11.465554 12.345007 8.002620 9.420396 20 C 3.976234 7.543409 9.508924 4.793167 6.229239 21 C 4.690851 8.614039 10.868154 6.119355 7.228539 22 C 6.061819 9.833719 11.685752 6.999568 8.167461 23 C 6.750438 10.111311 11.288064 6.793363 8.237083 24 C 6.282529 9.221239 9.986524 5.628528 7.375741 25 C 4.970175 7.911053 9.025899 4.496432 6.326380 26 C 5.198976 2.365698 3.614112 2.345787 2.878110 27 C 6.351671 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015355 4.606995 29 C 7.731224 3.612043 2.345440 4.924647 4.942604 30 C 6.820065 2.344409 3.600930 4.776706 4.389516 31 C 5.518327 1.357313 4.053500 3.666055 3.355975 32 H 8.263916 6.222674 6.220177 4.910165 3.112923 33 H 6.232714 2.673546 5.807758 4.648891 2.126930 34 H 4.167096 4.757820 5.715340 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119550 10.555264 6.063917 6.844161 37 H 4.413464 8.615024 11.380574 6.625227 7.451174 38 H 6.757562 10.685130 12.732602 8.021499 9.012816 39 H 7.105236 9.670376 9.842965 5.803570 7.712309 40 H 4.909905 7.309860 8.015188 3.633629 5.815934 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902528 43 H 7.251850 2.556107 4.497887 5.740971 5.045333 44 H 3.700243 2.319600 6.396022 3.345315 2.052662 45 H 3.617057 3.891643 6.706848 2.577473 2.053653 46 H 4.227973 4.804095 5.416700 2.555039 5.203605 47 H 3.541490 4.577848 6.407300 3.897239 5.934150 48 H 4.647007 3.727065 4.682897 3.259815 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675347 0.000000 9 N 9.780741 11.995458 7.608464 0.000000 10 C 1.318584 1.356256 6.129822 10.830578 0.000000 11 C 2.202501 1.316399 5.756761 11.720914 2.080831 12 C 2.435731 3.585620 3.288206 9.919163 3.463119 13 C 3.210721 4.413600 2.959804 9.975280 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699122 6.886753 3.135673 10.288737 6.730881 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431972 8.090118 2.300827 7.744173 7.689383 18 C 5.708347 7.603129 1.376160 6.844832 7.014879 19 C 8.852856 11.076955 6.466733 1.158931 9.957770 20 C 6.183378 8.269085 2.455417 5.378752 7.478786 21 C 7.159095 9.206792 3.726279 4.819549 8.411641 22 C 7.906229 10.033734 4.865293 3.500815 9.112312 23 C 7.796993 10.015884 5.071485 2.586650 8.973875 24 C 6.909249 9.160066 4.230313 3.503487 8.102893 25 C 6.047894 8.252679 2.851615 4.822717 7.313898 26 C 3.660003 4.168027 4.416992 11.331576 4.287128 27 C 4.040335 4.525597 5.179528 11.554460 4.492806 28 C 5.013254 4.953493 6.521647 12.881404 5.162890 29 C 5.607306 5.082420 7.185223 13.935874 5.627309 30 C 5.335900 4.756025 6.661273 13.759920 5.457765 31 C 4.413712 4.287567 5.338178 12.519247 4.809550 32 H 2.093536 2.144024 6.855699 10.843401 1.077154 33 H 3.225135 2.145373 6.092401 12.481147 3.138843 34 H 3.450927 5.364176 1.995168 8.158926 4.689762 35 H 5.073560 5.880969 3.315367 10.917508 6.018233 36 H 7.317998 8.950358 3.339809 7.701486 8.554846 37 H 7.529197 9.441318 4.069144 5.620881 8.761847 38 H 8.758758 10.837851 5.823078 3.479429 9.931207 39 H 7.113703 9.371564 4.865500 3.484929 8.241056 40 H 5.540691 7.723137 2.495550 5.635666 6.799017 41 H 3.976280 4.878670 4.934906 10.782836 4.541103 42 H 6.520380 5.769584 8.253938 14.945234 6.396451 43 H 6.091403 5.237909 7.413479 14.645931 6.122039 44 H 3.279006 3.905811 3.767044 10.645531 4.105402 45 H 2.599798 4.192899 2.687511 8.939230 3.800785 46 H 5.620790 7.057152 2.928857 9.535636 6.701920 47 H 6.657601 7.844540 3.443117 10.479378 7.722725 48 H 5.898795 6.796932 4.135822 11.232199 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059656 4.642842 4.775285 3.903996 4.685469 18 C 6.701337 4.261541 4.243361 3.657517 4.328801 19 C 10.728961 8.843277 8.894502 8.885686 9.193795 20 C 7.539322 5.241578 5.256564 4.914257 5.440712 21 C 8.503649 6.289278 6.503726 6.129133 6.732222 22 C 9.460535 7.365759 7.566243 7.320390 7.834978 23 C 9.560162 7.552838 7.595945 7.511335 7.870779 24 C 8.713989 6.707548 6.562451 6.562978 6.804693 25 C 7.670125 5.508633 5.308888 5.204921 5.503931 26 C 3.274631 2.526941 1.516902 2.515737 3.005704 27 C 3.986446 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577775 29 C 4.598195 5.104470 4.333103 5.071075 5.083684 30 C 3.985964 4.385458 3.832046 4.404096 4.703222 31 C 3.274274 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126779 6.639809 7.571106 33 H 1.077356 2.827095 3.681039 4.707065 5.884525 34 H 4.661541 2.620546 1.920115 2.501498 3.035409 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585227 5.825834 4.937390 5.690499 37 H 8.659668 6.449518 6.798076 6.300354 7.019199 38 H 10.274814 8.229390 8.528045 8.252162 8.814283 39 H 9.033023 7.165507 6.900333 7.033037 7.137559 40 H 7.147202 5.020169 4.586373 4.572744 4.724620 41 H 4.480701 3.884816 2.719074 3.784435 3.663651 42 H 5.421535 6.151421 5.412401 6.114782 6.040619 43 H 4.453679 5.044308 4.676125 5.091555 5.453680 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206710 46 H 6.165348 4.168771 2.766970 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277344 6.743691 27 C 4.831656 7.194114 6.541548 10.561880 7.379020 28 C 6.074319 8.471412 7.885296 11.906745 8.755039 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127486 7.909772 12.699379 9.051039 31 C 4.495735 6.774641 6.558648 11.440318 7.717161 32 H 7.043098 8.465519 7.693713 10.053652 7.990198 33 H 5.483051 7.204129 7.028731 11.452339 8.019242 34 H 2.498467 4.243906 3.233196 7.104558 3.827134 35 H 2.116813 4.256528 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595802 2.931685 37 H 4.821052 2.724996 2.720557 4.572256 2.154460 38 H 6.850545 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871972 4.619209 2.667282 3.396724 40 H 3.755349 4.025097 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832547 6.940997 42 H 7.578770 9.968742 9.584199 13.946310 10.596233 43 H 6.468240 8.672360 8.596875 13.568329 9.808871 44 H 3.049304 4.665506 4.602091 9.545791 5.747062 45 H 2.623379 3.921570 3.446828 7.860606 4.308931 46 H 2.745623 4.789287 4.147000 8.477281 5.020556 47 H 2.700049 4.528886 4.396531 9.376505 5.559697 48 H 3.427316 5.715031 5.377691 10.154623 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012213 9.055109 9.015261 7.911944 6.700136 27 C 8.711434 9.628450 9.393109 8.173868 7.079421 28 C 10.088316 11.010362 10.757911 9.520378 8.445679 29 C 10.817775 11.836899 11.713369 10.535958 9.383814 30 C 10.270443 11.383251 11.420364 10.341281 9.107783 31 C 8.912967 10.044807 10.136563 9.106806 7.846088 32 H 8.879381 9.442978 9.191005 8.330347 7.694206 33 H 8.970018 10.022688 10.224517 9.403371 8.276844 34 H 5.160764 6.037937 5.861526 4.729821 3.552022 35 H 6.797329 8.060485 8.379221 7.515486 6.143616 36 H 2.914974 4.237328 5.264313 5.280525 4.285804 37 H 1.080935 2.127348 3.379671 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296493 9.101433 8.733040 7.457210 6.460428 42 H 11.892853 12.903441 12.754388 11.557521 10.424621 43 H 10.976495 12.139632 12.262287 11.233639 9.970232 44 H 6.692596 7.867239 8.214264 7.467569 6.220781 45 H 5.283457 6.336379 6.570590 5.817192 4.652462 46 H 6.374909 7.348624 7.216874 6.058149 4.837772 47 H 6.758729 7.900336 8.039866 7.068875 5.767836 48 H 7.786848 8.873849 8.856190 7.736205 6.466022 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176853 5.176471 5.772229 6.334899 6.329201 33 H 3.348091 4.237526 4.660467 4.382073 3.515026 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235676 8.262808 9.533174 9.935405 9.105499 37 H 8.309257 9.146132 10.504780 11.118347 10.448048 38 H 10.029832 10.650189 12.032766 12.826678 12.324558 39 H 8.139288 8.219505 9.518549 10.628865 10.573964 40 H 5.883774 6.142733 7.490261 8.483695 8.304157 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359483 3.616181 4.721977 5.487669 5.324550 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774522 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331263 5.207681 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756337 9.310323 8.046225 5.279232 5.197182 37 H 9.072899 9.301297 9.026218 5.700362 6.817869 38 H 10.971888 10.242563 10.818364 7.063416 8.931863 39 H 9.411331 8.364052 9.786791 4.994530 8.045861 40 H 7.099375 7.196610 7.761540 2.741913 5.591216 41 H 3.357700 5.078569 4.931282 3.150425 4.414838 42 H 3.376614 7.024961 5.155104 6.903202 5.941830 43 H 2.128704 7.013665 3.759011 6.533450 4.522017 44 H 2.962227 5.150014 2.559367 3.528061 2.456502 45 H 4.131972 4.665055 3.718577 2.379843 3.252111 46 H 4.351660 7.432431 6.365635 2.576286 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513066 48 H 3.200018 7.616001 5.753003 3.671873 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279457 0.000000 38 H 4.693489 2.452772 0.000000 39 H 6.293875 4.941991 4.287730 0.000000 40 H 4.756034 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843099 10.147199 7.398537 5.472315 42 H 10.990463 12.196761 13.897891 11.612012 9.505183 43 H 9.597251 11.068651 13.046763 11.520504 9.212900 44 H 5.528265 6.684911 8.666001 8.017155 5.814898 45 H 4.821027 5.454555 7.177359 6.353636 4.313619 46 H 5.806213 6.818422 8.372643 6.278775 3.955133 47 H 5.431111 6.955481 8.830801 7.476304 5.102242 48 H 6.719067 8.079677 9.865098 7.988547 5.618518 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768568 0.000000 46 H 3.380574 6.440113 6.187554 4.648968 4.321504 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322966 5.107477 4.707065 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246246842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847976088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000016 -0.000016 0.000021 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2435 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2567 449. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 0.000001205 -0.000000247 2 9 0.000001198 0.000001531 0.000000544 3 9 0.000000512 0.000000464 0.000000271 4 8 -0.000000029 -0.000000165 -0.000000008 5 7 0.000001221 -0.000000210 0.000000725 6 7 0.000001235 -0.000000883 0.000000745 7 7 0.000002125 -0.000000516 0.000001119 8 7 -0.000000604 0.000000104 -0.000000259 9 7 -0.000002338 -0.000003086 -0.000000975 10 6 0.000001620 -0.000001099 0.000001009 11 6 0.000001792 -0.000000031 0.000000972 12 6 0.000000809 0.000000149 0.000000422 13 6 0.000000328 0.000000530 0.000000209 14 6 -0.000000018 0.000000936 -0.000000137 15 6 -0.000000557 0.000001178 -0.000000413 16 6 -0.000000328 0.000000721 -0.000000191 17 6 -0.000000560 0.000000525 -0.000000385 18 6 -0.000000805 -0.000000040 -0.000000487 19 6 -0.000002063 -0.000002550 -0.000000888 20 6 -0.000001122 -0.000000658 -0.000000519 21 6 -0.000001161 -0.000000894 -0.000000523 22 6 -0.000001466 -0.000001491 -0.000000698 23 6 -0.000001780 -0.000001897 -0.000000746 24 6 -0.000001699 -0.000001713 -0.000000744 25 6 -0.000001265 -0.000001162 -0.000000598 26 6 0.000000670 0.000000642 0.000000270 27 6 0.000000479 0.000000433 0.000000171 28 6 0.000000681 0.000000764 0.000000280 29 6 0.000001171 0.000001232 0.000000512 30 6 0.000001337 0.000001534 0.000000526 31 6 0.000001016 0.000001303 0.000000415 32 1 0.000001739 -0.000001578 0.000001074 33 1 0.000002018 0.000000521 0.000001028 34 1 -0.000000302 -0.000000270 -0.000000162 35 1 0.000000227 0.000001440 0.000000003 36 1 -0.000000728 0.000000519 -0.000000439 37 1 -0.000001018 -0.000000548 -0.000000494 38 1 -0.000001572 -0.000001658 -0.000000713 39 1 -0.000001834 -0.000002051 -0.000000791 40 1 -0.000001279 -0.000000946 -0.000000593 41 1 0.000000112 0.000000031 0.000000074 42 1 0.000001334 0.000001463 0.000000603 43 1 0.000001640 0.000001964 0.000000710 44 1 0.000001085 0.000000628 0.000000518 45 1 0.000000599 -0.000000131 0.000000308 46 1 -0.000000885 0.000000759 -0.000000543 47 1 -0.000000862 0.000001578 -0.000000598 48 1 -0.000000384 0.000001422 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= 3.55D-11 DEPred=-1.36D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00229 0.00251 0.00348 0.00680 Eigenvalues --- 0.00852 0.01140 0.01375 0.01698 0.01742 Eigenvalues --- 0.01834 0.01874 0.01956 0.02113 0.02125 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02268 0.02281 0.02293 Eigenvalues --- 0.02308 0.02318 0.02321 0.02335 0.02435 Eigenvalues --- 0.02514 0.02619 0.02772 0.03755 0.04626 Eigenvalues --- 0.04836 0.05009 0.05361 0.05479 0.05584 Eigenvalues --- 0.05703 0.05997 0.06470 0.06748 0.07191 Eigenvalues --- 0.07675 0.08182 0.08320 0.09543 0.12781 Eigenvalues --- 0.14751 0.15586 0.15857 0.15919 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16030 0.16122 0.16192 0.16864 0.17257 Eigenvalues --- 0.19100 0.19553 0.20921 0.22047 0.22294 Eigenvalues --- 0.22858 0.22983 0.23133 0.23805 0.24298 Eigenvalues --- 0.24422 0.24638 0.24908 0.25004 0.25023 Eigenvalues --- 0.25662 0.25757 0.25951 0.26395 0.27963 Eigenvalues --- 0.29621 0.29804 0.30628 0.31182 0.32197 Eigenvalues --- 0.33655 0.34605 0.34771 0.34993 0.35044 Eigenvalues --- 0.35132 0.35178 0.35434 0.35857 0.35953 Eigenvalues --- 0.35993 0.36024 0.36035 0.36045 0.36208 Eigenvalues --- 0.36503 0.36518 0.36608 0.37282 0.38537 Eigenvalues --- 0.39247 0.40818 0.41772 0.42664 0.42945 Eigenvalues --- 0.43565 0.44263 0.46144 0.46488 0.47187 Eigenvalues --- 0.47270 0.47620 0.48061 0.48183 0.48363 Eigenvalues --- 0.48865 0.50107 0.51109 0.52176 0.52852 Eigenvalues --- 0.53229 0.53691 0.54966 0.56261 0.61279 Eigenvalues --- 0.64365 0.69448 1.29259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.05732124D-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= 1.53650243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -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 0.000315 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.350046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090856 6.694014 2 9 0 -1.723579 11.016836 3.033696 3 9 0 2.311098 9.211239 -0.086303 4 8 0 1.182474 8.320961 4.470135 5 7 0 1.081519 11.278830 4.989415 6 7 0 2.355140 11.067817 5.378257 7 7 0 2.183438 13.004717 4.225262 8 7 0 -0.474352 7.323286 6.509524 9 7 0 3.564410 4.010992 12.041777 10 6 0 2.971829 12.129542 4.897526 11 6 0 1.001210 12.430693 4.301013 12 6 0 0.044769 10.309822 5.235366 13 6 0 0.064245 9.133175 4.230340 14 6 0 -1.252287 8.309440 4.388233 15 6 0 -1.246117 7.079324 3.480129 16 6 0 -1.420540 7.885669 5.816483 17 6 0 -2.169499 7.369018 8.064578 18 6 0 -0.874052 7.026978 7.792590 19 6 0 2.813712 4.524050 11.323206 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191037 6.312006 10.084738 22 6 0 0.701845 5.700226 10.942726 23 6 0 1.886966 5.155111 10.439301 24 6 0 2.162961 5.231836 9.071945 25 6 0 1.260654 5.843286 8.221568 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216700 9.193201 1.985005 28 6 0 1.305873 9.653695 0.684416 29 6 0 0.399082 10.549147 0.148834 30 6 0 -0.633366 11.001695 0.958253 31 6 0 -0.719158 10.539115 2.255739 32 1 0 4.028185 12.281073 5.043853 33 1 0 0.073625 12.798905 3.895179 34 1 0 1.028597 7.882524 5.322469 35 1 0 -2.084130 8.959713 4.117373 36 1 0 -2.727606 7.220880 8.972587 37 1 0 -1.093610 6.747528 10.489833 38 1 0 0.493932 5.647133 12.001437 39 1 0 3.079429 4.810867 8.684737 40 1 0 1.467115 5.898043 7.163137 41 1 0 1.944569 8.498216 2.371690 42 1 0 0.505974 10.884642 -0.871750 43 1 0 -1.366778 11.708189 0.598864 44 1 0 -0.910063 10.827566 5.197700 45 1 0 0.190125 9.913124 6.237514 46 1 0 -0.388002 6.452606 3.714429 47 1 0 -2.155294 6.497312 3.620376 48 1 0 -1.183243 7.378020 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831678 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378441 3.429585 5.616913 3.004803 0.000000 6 N 6.182097 4.704840 5.771502 3.121707 1.348271 7 N 7.489335 4.542718 5.744246 4.795776 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514178 9 N 9.329667 12.577369 13.255326 9.032121 10.426985 10 C 7.350238 5.172894 5.813054 4.229627 2.074951 11 C 6.307633 3.321078 5.597252 4.117202 1.344297 12 C 3.965827 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753691 3.991400 5.469761 2.901693 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296264 17 C 1.712975 6.230184 9.481898 5.006190 5.942422 18 C 2.538971 6.267992 8.774573 4.116114 5.455299 19 C 8.173559 11.465568 12.345010 8.002628 9.420428 20 C 3.976234 7.543412 9.508922 4.793167 6.229243 21 C 4.690851 8.614018 10.868133 6.119330 7.228490 22 C 6.061819 9.833706 11.685734 6.999549 8.167428 23 C 6.750436 10.111322 11.288065 6.793369 8.237107 24 C 6.282526 9.221273 9.986546 5.628561 7.375819 25 C 4.970172 7.911086 9.025921 4.496469 6.326456 26 C 5.198965 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731217 3.612043 2.345440 4.924648 4.942609 30 C 6.820054 2.344409 3.600930 4.776706 4.389522 31 C 5.518313 1.357313 4.053500 3.666055 3.355980 32 H 8.263876 6.222685 6.220190 4.910165 3.112923 33 H 6.232683 2.673549 5.807739 4.648882 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119535 10.555262 6.063908 6.844126 37 H 4.413465 8.614977 11.380534 6.625181 7.451073 38 H 6.757563 10.685104 12.732572 8.021468 9.012753 39 H 7.105232 9.670429 9.843005 5.803625 7.712431 40 H 4.909899 7.309915 8.015232 3.633705 5.816066 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902532 43 H 7.251837 2.556107 4.497887 5.740971 5.045340 44 H 3.700207 2.319600 6.396020 3.345315 2.052662 45 H 3.617016 3.891644 6.706849 2.577474 2.053653 46 H 4.227989 4.804098 5.416711 2.555040 5.203607 47 H 3.541525 4.577845 6.407303 3.897240 5.934151 48 H 4.647026 3.727068 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780778 11.995502 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830619 0.000000 11 C 2.202501 1.316399 5.756771 11.720954 2.080831 12 C 2.435731 3.585620 3.288216 9.919191 3.463119 13 C 3.210725 4.413598 2.959808 9.975292 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288714 6.730883 16 C 4.957204 6.459511 1.300712 8.866630 6.176393 17 C 6.431936 8.090087 2.300827 7.744169 7.689347 18 C 5.708333 7.603120 1.376160 6.844831 7.014866 19 C 8.852887 11.076993 6.466732 1.158931 9.957804 20 C 6.183377 8.269089 2.455417 5.378751 7.478786 21 C 7.159031 9.206735 3.726273 4.819549 8.411576 22 C 7.906184 10.033694 4.865289 3.500815 9.112264 23 C 7.797016 10.015911 5.071484 2.586650 8.973900 24 C 6.909338 9.160155 4.230317 3.503487 8.102986 25 C 6.047979 8.252762 2.851620 4.822716 7.313985 26 C 3.660012 4.168026 4.416994 11.331587 4.287134 27 C 4.040345 4.525592 5.179529 11.554467 4.492811 28 C 5.013267 4.953490 6.521648 12.881410 5.162899 29 C 5.607320 5.082422 7.185224 13.935883 5.627321 30 C 5.335914 4.756031 6.661275 13.759933 5.457778 31 C 4.413723 4.287572 5.338181 12.519261 4.809561 32 H 2.093536 2.144024 6.855705 10.843443 1.077154 33 H 3.225135 2.145373 6.092412 12.481187 3.138843 34 H 3.450931 5.364175 1.995170 8.158934 4.689764 35 H 5.073564 5.880972 3.315368 10.917510 6.018236 36 H 7.317954 8.950320 3.339809 7.701479 8.554802 37 H 7.529076 9.441203 4.069133 5.620882 8.761721 38 H 8.758677 10.837775 5.823072 3.479429 9.931120 39 H 7.113848 9.371707 4.865507 3.484928 8.241210 40 H 5.540844 7.723279 2.495561 5.635666 6.799171 41 H 3.976287 4.878661 4.934907 10.782840 4.541105 42 H 6.520395 5.769587 8.253938 14.945242 6.396464 43 H 6.091416 5.237919 7.413481 14.645946 6.122054 44 H 3.279005 3.905812 3.767056 10.645561 4.105402 45 H 2.599795 4.192899 2.687523 8.939263 3.800783 46 H 5.620794 7.057153 2.928838 9.535605 6.701923 47 H 6.657603 7.844540 3.443106 10.479351 7.722727 48 H 5.898799 6.796931 4.135810 11.232174 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059629 4.642818 4.775274 3.903996 4.685480 18 C 6.701331 4.261536 4.243358 3.657515 4.328797 19 C 10.728996 8.843303 8.894512 8.885684 9.193774 20 C 7.539329 5.241584 5.256565 4.914256 5.440702 21 C 8.503602 6.289241 6.503702 6.129125 6.732223 22 C 9.460504 7.365737 7.566227 7.320383 7.834973 23 C 9.560190 7.552859 7.595953 7.511333 7.870761 24 C 8.714069 6.707609 6.562483 6.562982 6.804662 25 C 7.670201 5.508695 5.308923 5.204925 5.503901 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986437 3.631131 2.524537 3.557027 3.573422 28 C 4.569936 4.767812 3.792909 4.697815 4.577779 29 C 4.598191 5.104470 4.333103 5.071075 5.083688 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661540 2.620550 1.920116 2.501497 3.035403 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929049 5.585199 5.825823 4.937392 5.690513 37 H 8.659568 6.449440 6.798029 6.300340 7.019209 38 H 10.274752 8.229346 8.528016 8.252153 8.814285 39 H 9.033148 7.165600 6.900386 7.033045 7.137519 40 H 7.147330 5.020275 4.586438 4.572754 4.724574 41 H 4.480690 3.884816 2.719075 3.784437 3.663655 42 H 5.421532 6.151422 5.412401 6.114782 6.040623 43 H 4.453683 5.044309 4.676126 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165347 4.168772 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521082 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277353 6.743692 27 C 4.831656 7.194109 6.541545 10.561886 7.379019 28 C 6.074319 8.471408 7.885293 11.906750 8.755039 29 C 6.521302 8.908974 8.511964 12.922802 9.527379 30 C 5.825088 8.127478 7.909770 12.699389 9.051040 31 C 4.495733 6.774631 6.558645 11.440330 7.717163 32 H 7.043091 8.465480 7.693698 10.053687 7.990195 33 H 5.483048 7.204107 7.028729 11.452374 8.019252 34 H 2.498466 4.243898 3.233192 7.104564 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821043 2.725004 2.720555 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665087 3.396883 39 H 6.158815 5.871965 4.619208 2.667281 3.396724 40 H 3.755354 4.025087 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832550 6.940995 42 H 7.578770 9.968737 9.584196 13.946316 10.596233 43 H 6.468238 8.672350 8.596872 13.568341 9.808873 44 H 3.049301 4.665483 4.602088 9.545818 5.747070 45 H 2.623372 3.921538 3.446820 7.860636 4.308938 46 H 2.745621 4.789294 4.146992 8.477251 5.020539 47 H 2.700053 4.528908 4.396533 9.376481 5.559689 48 H 3.427317 5.715041 5.377687 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015267 7.911974 6.700167 27 C 8.711412 9.628433 9.393112 8.173894 7.079448 28 C 10.088295 11.010344 10.757914 9.520403 8.445704 29 C 10.817753 11.836882 11.713374 10.535984 9.383840 30 C 10.270422 11.383235 11.420371 10.341311 9.107811 31 C 8.912946 10.044792 10.136571 9.106838 7.846119 32 H 8.879309 9.442923 9.191029 8.330446 7.694297 33 H 8.969980 10.022665 10.224545 9.403444 8.276914 34 H 5.160741 6.037920 5.861532 4.729852 3.552058 35 H 6.797323 8.060481 8.379223 7.515493 6.143624 36 H 2.914981 4.237331 5.264307 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101415 8.733042 7.457234 6.460453 42 H 11.892832 12.903425 12.754393 11.557547 10.424646 43 H 10.976474 12.139617 12.262296 11.233669 9.970261 44 H 6.692565 7.867222 8.214286 7.467627 6.220839 45 H 5.283415 6.336354 6.570614 5.817262 4.652535 46 H 6.374904 7.348613 7.216847 6.058108 4.837730 47 H 6.758745 7.900342 8.039846 7.068831 5.767792 48 H 7.786845 8.873841 8.856170 7.736175 6.465994 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176480 5.772243 6.334916 6.329217 33 H 3.348080 4.237509 4.660449 4.382058 3.515016 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105490 37 H 8.309212 9.146090 10.504739 11.118304 10.448003 38 H 10.029803 10.650160 12.032736 12.826649 12.324530 39 H 8.139338 8.219551 9.518593 10.628911 10.574013 40 H 5.883831 6.142787 7.490310 8.483743 8.304208 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664474 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331265 5.207679 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756327 9.310275 8.046199 5.279224 5.197183 37 H 9.072853 9.301161 9.026132 5.700319 6.817855 38 H 10.971860 10.242465 10.818313 7.063388 8.931856 39 H 9.411382 8.364219 9.786903 4.994581 8.045873 40 H 7.099429 7.196771 7.761653 2.741993 5.591229 41 H 3.357700 5.078574 4.931264 3.150424 4.414838 42 H 3.376614 7.024980 5.155089 6.903201 5.941829 43 H 2.128704 7.013683 3.759005 6.533451 4.522015 44 H 2.962226 5.150014 2.559370 3.528065 2.456505 45 H 4.131972 4.665053 3.718580 2.379849 3.252111 46 H 4.351666 7.432436 6.365632 2.576278 3.053653 47 H 4.501210 8.585662 6.689818 3.866923 2.513064 48 H 3.200021 7.616004 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693497 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469164 0.000000 41 H 8.187347 8.843059 10.147169 7.398582 5.472369 42 H 10.990458 12.196719 13.897862 11.612056 9.505228 43 H 9.597241 11.068607 13.046736 11.520554 9.212949 44 H 5.528239 6.684839 8.665963 8.017240 5.814991 45 H 4.820991 5.454465 7.177310 6.353739 4.313741 46 H 5.806222 6.818429 8.372639 6.278722 3.955071 47 H 5.431138 6.955518 8.830820 7.476241 5.102169 48 H 6.719080 8.079682 9.865095 7.988508 5.618478 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768567 0.000000 46 H 3.380585 6.440122 6.187560 4.648969 4.321501 47 H 4.729874 6.819839 6.074910 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245073070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846802325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000021 0.000018 -0.000024 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2823 2324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 0.000001168 -0.000000202 2 9 0.000001256 0.000001530 0.000000523 3 9 0.000000571 0.000000440 0.000000221 4 8 0.000000023 -0.000000132 0.000000026 5 7 0.000001255 -0.000000245 0.000000697 6 7 0.000001123 -0.000000849 0.000000689 7 7 0.000002152 -0.000000561 0.000001243 8 7 -0.000000626 0.000000124 -0.000000432 9 7 -0.000002342 -0.000003045 -0.000000986 10 6 0.000001717 -0.000001010 0.000000926 11 6 0.000001793 -0.000000133 0.000001018 12 6 0.000000834 0.000000170 0.000000390 13 6 0.000000209 0.000000397 0.000000071 14 6 0.000000011 0.000001038 -0.000000110 15 6 -0.000000620 0.000001243 -0.000000387 16 6 -0.000000280 0.000000648 -0.000000215 17 6 -0.000000734 0.000000468 -0.000000387 18 6 -0.000000728 0.000000042 -0.000000363 19 6 -0.000002097 -0.000002548 -0.000000911 20 6 -0.000001086 -0.000000692 -0.000000535 21 6 -0.000001207 -0.000000904 -0.000000561 22 6 -0.000001500 -0.000001536 -0.000000725 23 6 -0.000001671 -0.000001962 -0.000000721 24 6 -0.000001651 -0.000001696 -0.000000644 25 6 -0.000001358 -0.000001063 -0.000000635 26 6 0.000000607 0.000000735 0.000000263 27 6 0.000000460 0.000000412 0.000000231 28 6 0.000000659 0.000000741 0.000000351 29 6 0.000001191 0.000001265 0.000000456 30 6 0.000001303 0.000001531 0.000000607 31 6 0.000001021 0.000001284 0.000000449 32 1 0.000001727 -0.000001574 0.000001063 33 1 0.000002003 0.000000529 0.000001019 34 1 -0.000000276 -0.000000325 -0.000000119 35 1 0.000000248 0.000001432 0.000000002 36 1 -0.000000748 0.000000548 -0.000000448 37 1 -0.000001023 -0.000000599 -0.000000484 38 1 -0.000001591 -0.000001673 -0.000000689 39 1 -0.000001817 -0.000002019 -0.000000801 40 1 -0.000001251 -0.000000915 -0.000000606 41 1 0.000000107 0.000000031 0.000000054 42 1 0.000001333 0.000001469 0.000000581 43 1 0.000001647 0.000001963 0.000000711 44 1 0.000001014 0.000000656 0.000000499 45 1 0.000000629 -0.000000141 0.000000344 46 1 -0.000000850 0.000000754 -0.000000531 47 1 -0.000000829 0.000001583 -0.000000596 48 1 -0.000000393 0.000001424 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -3.82D-11 DEPred=-2.35D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00168 0.00253 0.00352 0.00688 Eigenvalues --- 0.00859 0.01143 0.01382 0.01698 0.01752 Eigenvalues --- 0.01838 0.01883 0.01956 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02246 0.02256 0.02269 0.02281 0.02294 Eigenvalues --- 0.02307 0.02318 0.02322 0.02335 0.02438 Eigenvalues --- 0.02514 0.02619 0.02774 0.03760 0.04624 Eigenvalues --- 0.04915 0.05007 0.05362 0.05497 0.05588 Eigenvalues --- 0.05703 0.05995 0.06480 0.06755 0.07240 Eigenvalues --- 0.07674 0.08189 0.08318 0.09546 0.12789 Eigenvalues --- 0.14894 0.15594 0.15866 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16029 0.16123 0.16202 0.16897 0.17255 Eigenvalues --- 0.19122 0.19543 0.21003 0.22048 0.22307 Eigenvalues --- 0.22852 0.23041 0.23127 0.23844 0.24303 Eigenvalues --- 0.24449 0.24640 0.24920 0.25004 0.25023 Eigenvalues --- 0.25692 0.25802 0.25962 0.26381 0.27954 Eigenvalues --- 0.29642 0.29837 0.30646 0.31174 0.32208 Eigenvalues --- 0.33647 0.34607 0.34783 0.34995 0.35045 Eigenvalues --- 0.35134 0.35181 0.35432 0.35860 0.35953 Eigenvalues --- 0.35994 0.36025 0.36034 0.36051 0.36210 Eigenvalues --- 0.36503 0.36518 0.36609 0.37289 0.38606 Eigenvalues --- 0.39251 0.40820 0.41824 0.42698 0.42945 Eigenvalues --- 0.43595 0.44300 0.46146 0.46597 0.47237 Eigenvalues --- 0.47295 0.47622 0.48048 0.48169 0.48365 Eigenvalues --- 0.48870 0.50168 0.51152 0.52279 0.52853 Eigenvalues --- 0.53242 0.53690 0.54985 0.56255 0.61282 Eigenvalues --- 0.64444 0.69632 1.29347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.57908922D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54644 0.45356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 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0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.492340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090848 6.694013 2 9 0 -1.723572 11.016845 3.033701 3 9 0 2.311087 9.211227 -0.086308 4 8 0 1.182470 8.320954 4.470133 5 7 0 1.081530 11.278825 4.989413 6 7 0 2.355151 11.067805 5.378249 7 7 0 2.183453 13.004707 4.225258 8 7 0 -0.474355 7.323291 6.509527 9 7 0 3.564420 4.011012 12.041779 10 6 0 2.971843 12.129528 4.897517 11 6 0 1.001222 12.430688 4.301013 12 6 0 0.044776 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252291 8.309445 4.388235 15 6 0 -1.246129 7.079330 3.480130 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169506 7.369008 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813718 4.524065 11.323209 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191058 6.311970 10.084734 22 6 0 0.701827 5.700195 10.942721 23 6 0 1.886969 5.155121 10.439303 24 6 0 2.162982 5.231881 9.071952 25 6 0 1.260672 5.843327 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684413 29 6 0 0.399080 10.549145 0.148834 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719155 10.539119 2.255741 32 1 0 4.028200 12.281054 5.043840 33 1 0 0.073637 12.798906 3.895184 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084131 8.959723 4.117378 36 1 0 -2.727615 7.220868 8.972584 37 1 0 -1.093649 6.747459 10.489826 38 1 0 0.493899 5.647073 12.001428 39 1 0 3.079466 4.810944 8.684749 40 1 0 1.467148 5.898110 7.163148 41 1 0 1.944560 8.498205 2.371686 42 1 0 0.505971 10.884640 -0.871750 43 1 0 -1.366774 11.708197 0.598868 44 1 0 -0.910054 10.827569 5.197704 45 1 0 0.190133 9.913121 6.237514 46 1 0 -0.388016 6.452609 3.714426 47 1 0 -2.155308 6.497321 3.620380 48 1 0 -1.183259 7.378028 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378455 3.429583 5.616913 3.004803 0.000000 6 N 6.182111 4.704837 5.771499 3.121706 1.348271 7 N 7.489350 4.542714 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577362 13.255322 9.032116 10.426971 10 C 7.350253 5.172890 5.813053 4.229627 2.074951 11 C 6.307647 3.321075 5.597255 4.117204 1.344296 12 C 3.965840 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942434 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465563 12.345006 8.002624 9.420415 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614030 10.868142 6.119342 7.228514 22 C 6.061819 9.833714 11.685741 6.999557 8.167446 23 C 6.750437 10.111318 11.288062 6.793365 8.237098 24 C 6.282527 9.221257 9.986533 5.628545 7.375784 25 C 4.970174 7.911071 9.025909 4.496451 6.326421 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820059 2.344409 3.600930 4.776706 4.389520 31 C 5.518319 1.357313 4.053500 3.666055 3.355979 32 H 8.263891 6.222682 6.220187 4.910164 3.112923 33 H 6.232696 2.673547 5.807745 4.648884 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555262 6.063911 6.844140 37 H 4.413465 8.615002 11.380553 6.625202 7.451122 38 H 6.757563 10.685118 12.732585 8.021482 9.012785 39 H 7.105234 9.670404 9.842984 5.803598 7.712375 40 H 4.909901 7.309889 8.015209 3.633668 5.816005 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902532 43 H 7.251843 2.556107 4.497887 5.740971 5.045338 44 H 3.700222 2.319600 6.396021 3.345315 2.052662 45 H 3.617032 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416706 2.555040 5.203606 47 H 3.541511 4.577847 6.407301 3.897240 5.934151 48 H 4.647019 3.727067 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675352 0.000000 9 N 9.780762 11.995484 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830601 0.000000 11 C 2.202501 1.316399 5.756767 11.720938 2.080831 12 C 2.435731 3.585620 3.288213 9.919180 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288721 6.730882 16 C 4.957206 6.459514 1.300712 8.866630 6.176396 17 C 6.431950 8.090100 2.300827 7.744171 7.689361 18 C 5.708338 7.603124 1.376160 6.844832 7.014871 19 C 8.852873 11.076977 6.466732 1.158931 9.957789 20 C 6.183377 8.269088 2.455417 5.378752 7.478786 21 C 7.159061 9.206763 3.726276 4.819549 8.411607 22 C 7.906205 10.033715 4.865291 3.500815 9.112288 23 C 7.797006 10.015900 5.071484 2.586650 8.973889 24 C 6.909297 9.160114 4.230315 3.503487 8.102943 25 C 6.047939 8.252724 2.851617 4.822716 7.313945 26 C 3.660010 4.168026 4.416993 11.331582 4.287132 27 C 4.040343 4.525594 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881406 5.162897 29 C 5.607317 5.082421 7.185223 13.935878 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287570 5.338180 12.519255 4.809558 32 H 2.093536 2.144024 6.855703 10.843424 1.077154 33 H 3.225135 2.145373 6.092409 12.481172 3.138843 34 H 3.450930 5.364176 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317970 8.950335 3.339809 7.701483 8.554819 37 H 7.529132 9.441258 4.069138 5.620881 8.761781 38 H 8.758716 10.837813 5.823075 3.479429 9.931161 39 H 7.113781 9.371641 4.865503 3.484928 8.241139 40 H 5.540773 7.723213 2.495555 5.635666 6.799099 41 H 3.976286 4.878664 4.934906 10.782836 4.541105 42 H 6.520391 5.769586 8.253938 14.945237 6.396461 43 H 6.091412 5.237915 7.413481 14.645939 6.122050 44 H 3.279005 3.905812 3.767052 10.645550 4.105402 45 H 2.599795 4.192899 2.687519 8.939251 3.800784 46 H 5.620793 7.057152 2.928845 9.535615 6.701922 47 H 6.657603 7.844540 3.443109 10.479360 7.722726 48 H 5.898798 6.796931 4.135814 11.232182 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059641 4.642828 4.775278 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328798 19 C 10.728982 8.843293 8.894508 8.885684 9.193781 20 C 7.539327 5.241583 5.256565 4.914256 5.440705 21 C 8.503627 6.289260 6.503714 6.129129 6.732221 22 C 9.460521 7.365749 7.566235 7.320386 7.834973 23 C 9.560179 7.552851 7.595949 7.511334 7.870767 24 C 8.714033 6.707582 6.562468 6.562979 6.804673 25 C 7.670166 5.508667 5.308906 5.204922 5.503912 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577776 29 C 4.598192 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929063 5.585211 5.825827 4.937391 5.690507 37 H 8.659618 6.449478 6.798052 6.300347 7.019203 38 H 10.274784 8.229369 8.528030 8.252158 8.814282 39 H 9.033091 7.165558 6.900361 7.033040 7.137535 40 H 7.147271 5.020226 4.586407 4.572748 4.724592 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051040 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043093 8.465495 7.693704 10.053672 7.990196 33 H 5.483050 7.204117 7.028731 11.452361 8.019250 34 H 2.498466 4.243901 3.233193 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850542 5.055451 4.635703 2.665088 3.396883 39 H 6.158813 5.871968 4.619208 2.667281 3.396724 40 H 3.755351 4.025092 2.674280 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568336 9.808873 44 H 3.049303 4.665492 4.602090 9.545808 5.747068 45 H 2.623374 3.921551 3.446824 7.860624 4.308937 46 H 2.745622 4.789291 4.146995 8.477261 5.020544 47 H 2.700051 4.528899 4.396531 9.376489 5.559691 48 H 3.427317 5.715037 5.377688 10.154607 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012202 9.055100 9.015264 7.911959 6.700152 27 C 8.711422 9.628441 9.393110 8.173881 7.079434 28 C 10.088304 11.010352 10.757911 9.520390 8.445691 29 C 10.817764 11.836890 11.713371 10.535971 9.383827 30 C 10.270433 11.383243 11.420368 10.341297 9.107798 31 C 8.912957 10.044800 10.136568 9.106823 7.846104 32 H 8.879342 9.442948 9.191018 8.330400 7.694254 33 H 8.970001 10.022679 10.224535 9.403412 8.276883 34 H 5.160752 6.037928 5.861529 4.729837 3.552041 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101423 8.733039 7.457221 6.460440 42 H 11.892842 12.903432 12.754390 11.557534 10.424633 43 H 10.976485 12.139625 12.262292 11.233655 9.970247 44 H 6.692582 7.867233 8.214278 7.467602 6.220813 45 H 5.283436 6.336368 6.570605 5.817232 4.652503 46 H 6.374904 7.348615 7.216856 6.058123 4.837746 47 H 6.758736 7.900337 8.039852 7.068848 5.767809 48 H 7.786845 8.873843 8.856177 7.736186 6.466004 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176478 5.772239 6.334911 6.329212 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235671 8.262805 9.533171 9.935401 9.105494 37 H 8.309234 9.146110 10.504758 11.118325 10.448026 38 H 10.029817 10.650173 12.032750 12.826662 12.324544 39 H 8.139313 8.219528 9.518571 10.628888 10.573989 40 H 5.883803 6.142760 7.490285 8.483719 8.304183 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310293 8.046211 5.279227 5.197182 37 H 9.072876 9.301224 9.026176 5.700339 6.817863 38 H 10.971874 10.242510 10.818342 7.063401 8.931860 39 H 9.411358 8.364141 9.786851 4.994556 8.045867 40 H 7.099403 7.196696 7.761600 2.741955 5.591222 41 H 3.357700 5.078574 4.931270 3.150424 4.414838 42 H 3.376614 7.024975 5.155093 6.903201 5.941830 43 H 2.128704 7.013678 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365632 2.576280 3.053653 47 H 4.501211 8.585661 6.689819 3.866924 2.513065 48 H 3.200020 7.616004 5.752999 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279470 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843077 10.147182 7.398559 5.472342 42 H 10.990460 12.196739 13.897876 11.612034 9.505205 43 H 9.597246 11.068630 13.046750 11.520530 9.212925 44 H 5.528250 6.684876 8.665984 8.017202 5.814948 45 H 4.821005 5.454509 7.177335 6.353693 4.313685 46 H 5.806218 6.818424 8.372638 6.278742 3.955096 47 H 5.431127 6.955500 8.830809 7.476267 5.102200 48 H 6.719075 8.079679 9.865094 7.988523 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245761790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847491033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000014 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 287. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 287. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3089 1619. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 0.000001138 -0.000000211 2 9 0.000001225 0.000001532 0.000000533 3 9 0.000000537 0.000000456 0.000000254 4 8 -0.000000040 -0.000000140 -0.000000040 5 7 0.000001265 -0.000000216 0.000000699 6 7 0.000001185 -0.000000898 0.000000709 7 7 0.000002063 -0.000000512 0.000001152 8 7 -0.000000485 0.000000083 -0.000000354 9 7 -0.000002333 -0.000003077 -0.000000973 10 6 0.000001670 -0.000001102 0.000001012 11 6 0.000001811 -0.000000022 0.000000970 12 6 0.000000796 0.000000176 0.000000414 13 6 0.000000348 0.000000460 0.000000161 14 6 -0.000000031 0.000000966 -0.000000119 15 6 -0.000000584 0.000001197 -0.000000426 16 6 -0.000000465 0.000000787 -0.000000298 17 6 -0.000000618 0.000000518 -0.000000431 18 6 -0.000000925 -0.000000018 -0.000000261 19 6 -0.000002036 -0.000002573 -0.000000857 20 6 -0.000001119 -0.000000656 -0.000000549 21 6 -0.000001180 -0.000000900 -0.000000498 22 6 -0.000001496 -0.000001499 -0.000000689 23 6 -0.000001784 -0.000001895 -0.000000774 24 6 -0.000001646 -0.000001729 -0.000000711 25 6 -0.000001275 -0.000001136 -0.000000605 26 6 0.000000608 0.000000712 0.000000270 27 6 0.000000460 0.000000445 0.000000185 28 6 0.000000694 0.000000741 0.000000304 29 6 0.000001148 0.000001257 0.000000508 30 6 0.000001328 0.000001532 0.000000553 31 6 0.000001051 0.000001266 0.000000428 32 1 0.000001739 -0.000001573 0.000001069 33 1 0.000002027 0.000000497 0.000001038 34 1 -0.000000289 -0.000000290 -0.000000111 35 1 0.000000251 0.000001431 0.000000010 36 1 -0.000000714 0.000000538 -0.000000470 37 1 -0.000001014 -0.000000566 -0.000000499 38 1 -0.000001574 -0.000001659 -0.000000712 39 1 -0.000001831 -0.000002042 -0.000000798 40 1 -0.000001267 -0.000000934 -0.000000633 41 1 0.000000118 0.000000019 0.000000066 42 1 0.000001333 0.000001466 0.000000592 43 1 0.000001648 0.000001959 0.000000710 44 1 0.000001070 0.000000626 0.000000512 45 1 0.000000604 -0.000000127 0.000000338 46 1 -0.000000861 0.000000750 -0.000000532 47 1 -0.000000850 0.000001582 -0.000000594 48 1 -0.000000395 0.000001431 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000020 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= 6.37D-12 DEPred=-1.49D-11 R=-4.27D-01 Trust test=-4.27D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00223 0.00251 0.00348 0.00680 Eigenvalues --- 0.00853 0.01140 0.01376 0.01698 0.01742 Eigenvalues --- 0.01835 0.01877 0.01956 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02268 0.02282 0.02293 Eigenvalues --- 0.02308 0.02318 0.02321 0.02335 0.02438 Eigenvalues --- 0.02514 0.02619 0.02772 0.03755 0.04627 Eigenvalues --- 0.04836 0.05009 0.05359 0.05481 0.05585 Eigenvalues --- 0.05703 0.05996 0.06471 0.06749 0.07199 Eigenvalues --- 0.07678 0.08178 0.08317 0.09542 0.12784 Eigenvalues --- 0.14768 0.15585 0.15863 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16030 0.16123 0.16197 0.16876 0.17264 Eigenvalues --- 0.19109 0.19547 0.20946 0.22047 0.22296 Eigenvalues --- 0.22864 0.22990 0.23135 0.23818 0.24301 Eigenvalues --- 0.24447 0.24645 0.24914 0.25005 0.25025 Eigenvalues --- 0.25655 0.25783 0.25951 0.26402 0.27949 Eigenvalues --- 0.29627 0.29811 0.30633 0.31180 0.32202 Eigenvalues --- 0.33642 0.34607 0.34776 0.34994 0.35045 Eigenvalues --- 0.35132 0.35178 0.35434 0.35857 0.35953 Eigenvalues --- 0.35993 0.36022 0.36034 0.36051 0.36209 Eigenvalues --- 0.36504 0.36518 0.36609 0.37284 0.38531 Eigenvalues --- 0.39250 0.40821 0.41844 0.42676 0.42947 Eigenvalues --- 0.43570 0.44283 0.46146 0.46488 0.47176 Eigenvalues --- 0.47272 0.47621 0.48033 0.48159 0.48356 Eigenvalues --- 0.48863 0.50090 0.51121 0.52178 0.52852 Eigenvalues --- 0.53232 0.53689 0.54970 0.56259 0.61282 Eigenvalues --- 0.64342 0.69513 1.29299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.73395560D-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= 1.53729321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89672 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00000 0.00000 -2.97702 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 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-3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.476182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090857 6.694014 2 9 0 -1.723578 11.016837 3.033697 3 9 0 2.311098 9.211238 -0.086303 4 8 0 1.182474 8.320960 4.470135 5 7 0 1.081519 11.278830 4.989415 6 7 0 2.355141 11.067817 5.378255 7 7 0 2.183437 13.004718 4.225263 8 7 0 -0.474353 7.323285 6.509524 9 7 0 3.564411 4.010993 12.041776 10 6 0 2.971829 12.129542 4.897525 11 6 0 1.001209 12.430693 4.301014 12 6 0 0.044770 10.309822 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252287 8.309440 4.388232 15 6 0 -1.246117 7.079323 3.480130 16 6 0 -1.420540 7.885670 5.816483 17 6 0 -2.169499 7.369019 8.064578 18 6 0 -0.874053 7.026979 7.792590 19 6 0 2.813712 4.524051 11.323206 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191038 6.312005 10.084738 22 6 0 0.701845 5.700225 10.942725 23 6 0 1.886966 5.155112 10.439301 24 6 0 2.162961 5.231837 9.071944 25 6 0 1.260654 5.843287 8.221568 26 6 0 0.183187 9.635530 2.803987 27 6 0 1.216701 9.193201 1.985005 28 6 0 1.305874 9.653694 0.684416 29 6 0 0.399083 10.549147 0.148835 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719157 10.539115 2.255739 32 1 0 4.028185 12.281074 5.043850 33 1 0 0.073623 12.798905 3.895182 34 1 0 1.028597 7.882523 5.322468 35 1 0 -2.084130 8.959713 4.117373 36 1 0 -2.727607 7.220882 8.972587 37 1 0 -1.093612 6.747526 10.489834 38 1 0 0.493931 5.647131 12.001436 39 1 0 3.079429 4.810870 8.684737 40 1 0 1.467115 5.898045 7.163137 41 1 0 1.944568 8.498215 2.371690 42 1 0 0.505975 10.884642 -0.871749 43 1 0 -1.366777 11.708190 0.598864 44 1 0 -0.910062 10.827565 5.197701 45 1 0 0.190126 9.913123 6.237514 46 1 0 -0.388002 6.452606 3.714429 47 1 0 -2.155295 6.497312 3.620376 48 1 0 -1.183243 7.378020 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831677 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378440 3.429584 5.616913 3.004803 0.000000 6 N 6.182097 4.704838 5.771500 3.121707 1.348271 7 N 7.489334 4.542716 5.744247 4.795777 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514178 9 N 9.329667 12.577367 13.255325 9.032120 10.426984 10 C 7.350238 5.172892 5.813054 4.229628 2.074951 11 C 6.307631 3.321076 5.597253 4.117204 1.344296 12 C 3.965826 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753691 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296264 17 C 1.712975 6.230184 9.481898 5.006190 5.942422 18 C 2.538971 6.267992 8.774573 4.116114 5.455299 19 C 8.173559 11.465567 12.345008 8.002627 9.420427 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690852 8.614018 10.868133 6.119330 7.228490 22 C 6.061819 9.833706 11.685733 6.999549 8.167429 23 C 6.750436 10.111321 11.288064 6.793368 8.237107 24 C 6.282526 9.221271 9.986544 5.628560 7.375818 25 C 4.970172 7.911084 9.025920 4.496467 6.326454 26 C 5.198965 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731217 3.612043 2.345440 4.924648 4.942608 30 C 6.820054 2.344409 3.600930 4.776706 4.389521 31 C 5.518313 1.357313 4.053500 3.666055 3.355979 32 H 8.263876 6.222683 6.220188 4.910165 3.112923 33 H 6.232681 2.673548 5.807742 4.648883 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413009 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555262 6.063908 6.844125 37 H 4.413466 8.614978 11.380535 6.625181 7.451075 38 H 6.757563 10.685104 12.732572 8.021468 9.012754 39 H 7.105232 9.670427 9.843003 5.803623 7.712429 40 H 4.909898 7.309913 8.015231 3.633702 5.816064 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498987 2.583733 5.963711 5.902532 43 H 7.251837 2.556107 4.497887 5.740971 5.045339 44 H 3.700205 2.319600 6.396021 3.345315 2.052662 45 H 3.617016 3.891644 6.706849 2.577473 2.053653 46 H 4.227990 4.804098 5.416711 2.555040 5.203607 47 H 3.541525 4.577846 6.407302 3.897240 5.934151 48 H 4.647027 3.727069 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675356 0.000000 9 N 9.780778 11.995501 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830619 0.000000 11 C 2.202501 1.316399 5.756771 11.720953 2.080831 12 C 2.435732 3.585620 3.288216 9.919190 3.463119 13 C 3.210725 4.413598 2.959808 9.975291 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886753 3.135660 10.288713 6.730883 16 C 4.957204 6.459511 1.300712 8.866630 6.176394 17 C 6.431937 8.090086 2.300827 7.744170 7.689347 18 C 5.708334 7.603120 1.376160 6.844831 7.014867 19 C 8.852887 11.076992 6.466732 1.158931 9.957805 20 C 6.183378 8.269089 2.455417 5.378751 7.478787 21 C 7.159034 9.206736 3.726274 4.819549 8.411578 22 C 7.906185 10.033695 4.865289 3.500815 9.112266 23 C 7.797016 10.015911 5.071484 2.586650 8.973900 24 C 6.909337 9.160153 4.230317 3.503487 8.102986 25 C 6.047978 8.252761 2.851620 4.822716 7.313985 26 C 3.660011 4.168026 4.416994 11.331586 4.287133 27 C 4.040344 4.525594 5.179529 11.554465 4.492811 28 C 5.013265 4.953490 6.521648 12.881409 5.162897 29 C 5.607318 5.082422 7.185224 13.935882 5.627319 30 C 5.335911 4.756030 6.661275 13.759931 5.457776 31 C 4.413721 4.287571 5.338181 12.519259 4.809559 32 H 2.093536 2.144024 6.855707 10.843444 1.077154 33 H 3.225135 2.145373 6.092411 12.481185 3.138843 34 H 3.450932 5.364177 1.995170 8.158933 4.689765 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317955 8.950318 3.339809 7.701480 8.554802 37 H 7.529080 9.441205 4.069133 5.620882 8.761725 38 H 8.758680 10.837776 5.823072 3.479428 9.931122 39 H 7.113846 9.371705 4.865506 3.484928 8.241208 40 H 5.540842 7.723277 2.495560 5.635666 6.799170 41 H 3.976287 4.878663 4.934907 10.782838 4.541105 42 H 6.520393 5.769586 8.253938 14.945241 6.396462 43 H 6.091414 5.237917 7.413481 14.645944 6.122052 44 H 3.279005 3.905812 3.767055 10.645559 4.105402 45 H 2.599795 4.192899 2.687523 8.939261 3.800783 46 H 5.620794 7.057154 2.928838 9.535604 6.701923 47 H 6.657603 7.844540 3.443105 10.479351 7.722727 48 H 5.898798 6.796931 4.135810 11.232173 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059628 4.642817 4.775274 3.903996 4.685480 18 C 6.701331 4.261535 4.243358 3.657515 4.328797 19 C 10.728995 8.843301 8.894511 8.885684 9.193774 20 C 7.539328 5.241583 5.256565 4.914256 5.440701 21 C 8.503603 6.289241 6.503702 6.129125 6.732223 22 C 9.460504 7.365737 7.566227 7.320383 7.834973 23 C 9.560189 7.552857 7.595952 7.511333 7.870760 24 C 8.714067 6.707607 6.562482 6.562981 6.804661 25 C 7.670199 5.508693 5.308921 5.204924 5.503900 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631132 2.524537 3.557027 3.573422 28 C 4.569937 4.767812 3.792909 4.697815 4.577779 29 C 4.598191 5.104470 4.333103 5.071075 5.083688 30 C 3.985965 4.385459 3.832047 4.404096 4.703225 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929047 5.585198 5.825823 4.937392 5.690514 37 H 8.659569 6.449441 6.798030 6.300340 7.019209 38 H 10.274753 8.229346 8.528016 8.252153 8.814284 39 H 9.033146 7.165597 6.900384 7.033044 7.137518 40 H 7.147328 5.020273 4.586436 4.572753 4.724573 41 H 4.480692 3.884816 2.719075 3.784437 3.663655 42 H 5.421532 6.151422 5.412401 6.114782 6.040623 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727866 10.277352 6.743691 27 C 4.831656 7.194109 6.541545 10.561885 7.379019 28 C 6.074319 8.471408 7.885293 11.906749 8.755038 29 C 6.521302 8.908974 8.511964 12.922801 9.527378 30 C 5.825088 8.127478 7.909769 12.699388 9.051039 31 C 4.495733 6.774631 6.558644 11.440329 7.717162 32 H 7.043092 8.465481 7.693700 10.053688 7.990197 33 H 5.483047 7.204105 7.028728 11.452373 8.019250 34 H 2.498466 4.243898 3.233192 7.104563 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665087 3.396883 39 H 6.158815 5.871965 4.619208 2.667281 3.396724 40 H 3.755354 4.025087 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968737 9.584196 13.946315 10.596233 43 H 6.468238 8.672350 8.596872 13.568340 9.808872 44 H 3.049300 4.665481 4.602087 9.545816 5.747069 45 H 2.623372 3.921538 3.446820 7.860634 4.308938 46 H 2.745621 4.789294 4.146992 8.477251 5.020538 47 H 2.700053 4.528908 4.396533 9.376480 5.559689 48 H 3.427317 5.715041 5.377687 10.154599 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911972 6.700165 27 C 8.711412 9.628433 9.393111 8.173893 7.079447 28 C 10.088295 11.010344 10.757913 9.520402 8.445703 29 C 10.817754 11.836882 11.713373 10.535983 9.383839 30 C 10.270422 11.383235 11.420370 10.341309 9.107810 31 C 8.912946 10.044792 10.136570 9.106836 7.846118 32 H 8.879312 9.442925 9.191030 8.330446 7.694297 33 H 8.969979 10.022664 10.224543 9.403442 8.276912 34 H 5.160741 6.037920 5.861531 4.729851 3.552057 35 H 6.797324 8.060481 8.379222 7.515492 6.143623 36 H 2.914982 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101415 8.733041 7.457233 6.460452 42 H 11.892832 12.903424 12.754392 11.557545 10.424644 43 H 10.976474 12.139617 12.262295 11.233667 9.970260 44 H 6.692564 7.867221 8.214284 7.467624 6.220836 45 H 5.283415 6.336354 6.570612 5.817260 4.652533 46 H 6.374904 7.348612 7.216846 6.058107 4.837730 47 H 6.758744 7.900341 8.039845 7.068830 5.767791 48 H 7.786845 8.873841 8.856169 7.736175 6.465994 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176861 5.176479 5.772241 6.334913 6.329214 33 H 3.348081 4.237512 4.660452 4.382060 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105490 37 H 8.309213 9.146091 10.504740 11.118305 10.448004 38 H 10.029803 10.650160 12.032736 12.826649 12.324530 39 H 8.139335 8.219549 9.518591 10.628909 10.574011 40 H 5.883829 6.142785 7.490308 8.483741 8.304206 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616191 4.721987 5.487679 5.324558 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774533 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756326 9.310276 8.046197 5.279224 5.197183 37 H 9.072854 9.301165 9.026132 5.700320 6.817856 38 H 10.971860 10.242468 10.818313 7.063388 8.931856 39 H 9.411380 8.364217 9.786900 4.994578 8.045872 40 H 7.099427 7.196770 7.761650 2.741990 5.591228 41 H 3.357700 5.078574 4.931267 3.150424 4.414838 42 H 3.376614 7.024977 5.155091 6.903201 5.941829 43 H 2.128704 7.013680 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379849 3.252111 46 H 4.351666 7.432436 6.365633 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513064 48 H 3.200022 7.616004 5.752999 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469164 0.000000 41 H 8.187347 8.843059 10.147169 7.398579 5.472367 42 H 10.990458 12.196720 13.897862 11.612054 9.505227 43 H 9.597241 11.068608 13.046736 11.520551 9.212947 44 H 5.528237 6.684840 8.665963 8.017237 5.814988 45 H 4.820991 5.454467 7.177310 6.353736 4.313737 46 H 5.806223 6.818428 8.372639 6.278721 3.955070 47 H 5.431138 6.955518 8.830820 7.476241 5.102169 48 H 6.719081 8.079683 9.865094 7.988507 5.618477 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321501 47 H 4.729874 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107480 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245752441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847481683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3123 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3096 1663. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 0.000001229 -0.000000262 2 9 0.000001245 0.000001537 0.000000528 3 9 0.000000545 0.000000448 0.000000238 4 8 -0.000000030 -0.000000157 0.000000028 5 7 0.000001281 -0.000000273 0.000000702 6 7 0.000001111 -0.000000837 0.000000688 7 7 0.000002165 -0.000000546 0.000001196 8 7 -0.000000762 0.000000158 -0.000000275 9 7 -0.000002372 -0.000003033 -0.000001017 10 6 0.000001685 -0.000001051 0.000000957 11 6 0.000001798 -0.000000088 0.000001030 12 6 0.000000834 0.000000179 0.000000429 13 6 0.000000259 0.000000420 0.000000117 14 6 -0.000000028 0.000001005 -0.000000127 15 6 -0.000000570 0.000001217 -0.000000397 16 6 -0.000000046 0.000000560 -0.000000059 17 6 -0.000000614 0.000000451 -0.000000352 18 6 -0.000000559 0.000000009 -0.000000643 19 6 -0.000001856 -0.000002708 -0.000000673 20 6 -0.000001095 -0.000000691 -0.000000536 21 6 -0.000001217 -0.000000882 -0.000000691 22 6 -0.000001677 -0.000001456 -0.000000650 23 6 -0.000001745 -0.000001907 -0.000000797 24 6 -0.000001651 -0.000001648 -0.000000890 25 6 -0.000001455 -0.000001011 -0.000000643 26 6 0.000000637 0.000000704 0.000000270 27 6 0.000000451 0.000000424 0.000000218 28 6 0.000000696 0.000000720 0.000000337 29 6 0.000001175 0.000001261 0.000000465 30 6 0.000001304 0.000001545 0.000000578 31 6 0.000001030 0.000001275 0.000000465 32 1 0.000001723 -0.000001577 0.000001060 33 1 0.000001990 0.000000526 0.000001015 34 1 -0.000000285 -0.000000284 -0.000000150 35 1 0.000000236 0.000001445 -0.000000006 36 1 -0.000000788 0.000000537 -0.000000401 37 1 -0.000001028 -0.000000619 -0.000000478 38 1 -0.000001586 -0.000001708 -0.000000638 39 1 -0.000001767 -0.000002027 -0.000000783 40 1 -0.000001248 -0.000000913 -0.000000523 41 1 0.000000103 0.000000032 0.000000053 42 1 0.000001334 0.000001469 0.000000578 43 1 0.000001644 0.000001969 0.000000709 44 1 0.000001046 0.000000645 0.000000504 45 1 0.000000611 -0.000000124 0.000000308 46 1 -0.000000883 0.000000772 -0.000000538 47 1 -0.000000846 0.000001576 -0.000000596 48 1 -0.000000397 0.000001425 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000057 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= -1.36D-12 DEPred=-4.48D-12 R= 3.05D-01 Trust test= 3.05D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00121 0.00180 0.00265 0.00353 0.00694 Eigenvalues --- 0.00864 0.01148 0.01390 0.01697 0.01758 Eigenvalues --- 0.01838 0.01883 0.01956 0.02113 0.02125 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02247 0.02256 0.02268 0.02281 0.02294 Eigenvalues --- 0.02307 0.02318 0.02326 0.02336 0.02438 Eigenvalues --- 0.02514 0.02619 0.02776 0.03762 0.04626 Eigenvalues --- 0.04948 0.05006 0.05369 0.05505 0.05590 Eigenvalues --- 0.05703 0.06002 0.06485 0.06755 0.07238 Eigenvalues --- 0.07669 0.08188 0.08311 0.09549 0.12794 Eigenvalues --- 0.14973 0.15593 0.15867 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16029 0.16124 0.16203 0.16904 0.17250 Eigenvalues --- 0.19126 0.19555 0.21097 0.22048 0.22307 Eigenvalues --- 0.22833 0.23060 0.23111 0.23852 0.24299 Eigenvalues --- 0.24446 0.24638 0.24914 0.25005 0.25025 Eigenvalues --- 0.25711 0.25773 0.25962 0.26388 0.27976 Eigenvalues --- 0.29632 0.29854 0.30655 0.31172 0.32206 Eigenvalues --- 0.33664 0.34604 0.34785 0.34996 0.35044 Eigenvalues --- 0.35138 0.35178 0.35434 0.35860 0.35953 Eigenvalues --- 0.35994 0.36033 0.36036 0.36047 0.36213 Eigenvalues --- 0.36504 0.36519 0.36608 0.37302 0.38608 Eigenvalues --- 0.39258 0.40825 0.41946 0.42875 0.42974 Eigenvalues --- 0.43581 0.44261 0.46144 0.46533 0.47231 Eigenvalues --- 0.47278 0.47614 0.48059 0.48188 0.48361 Eigenvalues --- 0.48870 0.50178 0.51149 0.52327 0.52856 Eigenvalues --- 0.53249 0.53684 0.54993 0.56249 0.61273 Eigenvalues --- 0.64511 0.69719 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.08808105D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23098 0.76902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.117938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900795 8.090851 6.694013 2 9 0 -1.723574 11.016843 3.033700 3 9 0 2.311090 9.211228 -0.086307 4 8 0 1.182471 8.320956 4.470133 5 7 0 1.081527 11.278826 4.989413 6 7 0 2.355149 11.067809 5.378250 7 7 0 2.183449 13.004710 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564418 4.011007 12.041778 10 6 0 2.971839 12.129532 4.897519 11 6 0 1.001219 12.430690 4.301013 12 6 0 0.044775 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309444 4.388235 15 6 0 -1.246126 7.079328 3.480131 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169504 7.369011 8.064577 18 6 0 -0.874056 7.026978 7.792591 19 6 0 2.813717 4.524061 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191053 6.311978 10.084735 22 6 0 0.701831 5.700201 10.942722 23 6 0 1.886968 5.155119 10.439302 24 6 0 2.162977 5.231871 9.071950 25 6 0 1.260668 5.843318 8.221573 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193195 1.985003 28 6 0 1.305868 9.653689 0.684414 29 6 0 0.399080 10.549145 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255741 32 1 0 4.028196 12.281060 5.043842 33 1 0 0.073634 12.798906 3.895183 34 1 0 1.028594 7.882520 5.322468 35 1 0 -2.084131 8.959721 4.117377 36 1 0 -2.727613 7.220871 8.972585 37 1 0 -1.093640 6.747474 10.489828 38 1 0 0.493906 5.647085 12.001430 39 1 0 3.079457 4.810927 8.684746 40 1 0 1.467140 5.898096 7.163145 41 1 0 1.944562 8.498207 2.371687 42 1 0 0.505972 10.884640 -0.871750 43 1 0 -1.366774 11.708195 0.598867 44 1 0 -0.910056 10.827568 5.197703 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388012 6.452609 3.714427 47 1 0 -2.155305 6.497319 3.620379 48 1 0 -1.183255 7.378026 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378451 3.429583 5.616913 3.004803 0.000000 6 N 6.182108 4.704837 5.771500 3.121707 1.348271 7 N 7.489346 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514176 9 N 9.329668 12.577363 13.255323 9.032117 10.426975 10 C 7.350250 5.172890 5.813054 4.229627 2.074951 11 C 6.307643 3.321075 5.597255 4.117204 1.344296 12 C 3.965837 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991401 5.469758 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006192 5.942431 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465564 12.345006 8.002624 9.420419 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614028 10.868140 6.119339 7.228509 22 C 6.061819 9.833713 11.685739 6.999555 8.167442 23 C 6.750437 10.111319 11.288062 6.793366 8.237100 24 C 6.282527 9.221261 9.986535 5.628548 7.375792 25 C 4.970173 7.911074 9.025911 4.496455 6.326429 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924648 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389520 31 C 5.518317 1.357313 4.053500 3.666056 3.355979 32 H 8.263887 6.222682 6.220188 4.910165 3.112923 33 H 6.232693 2.673547 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063910 6.844136 37 H 4.413466 8.614997 11.380549 6.625198 7.451112 38 H 6.757563 10.685115 12.732582 8.021479 9.012779 39 H 7.105233 9.670409 9.842987 5.803604 7.712388 40 H 4.909901 7.309894 8.015214 3.633676 5.816018 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045338 44 H 3.700218 2.319600 6.396021 3.345315 2.052662 45 H 3.617028 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804097 5.416706 2.555040 5.203606 47 H 3.541515 4.577847 6.407301 3.897240 5.934151 48 H 4.647021 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780767 11.995489 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830607 0.000000 11 C 2.202501 1.316399 5.756768 11.720942 2.080831 12 C 2.435732 3.585620 3.288214 9.919183 3.463119 13 C 3.210724 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288719 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431947 8.090097 2.300827 7.744171 7.689358 18 C 5.708338 7.603123 1.376160 6.844832 7.014870 19 C 8.852877 11.076982 6.466732 1.158931 9.957794 20 C 6.183377 8.269088 2.455417 5.378752 7.478787 21 C 7.159055 9.206758 3.726276 4.819549 8.411601 22 C 7.906201 10.033711 4.865291 3.500815 9.112284 23 C 7.797009 10.015904 5.071484 2.586650 8.973893 24 C 6.909307 9.160124 4.230315 3.503487 8.102954 25 C 6.047949 8.252733 2.851618 4.822716 7.313954 26 C 3.660010 4.168026 4.416993 11.331583 4.287133 27 C 4.040344 4.525594 5.179528 11.554463 4.492811 28 C 5.013265 4.953491 6.521647 12.881406 5.162897 29 C 5.607317 5.082422 7.185223 13.935879 5.627319 30 C 5.335910 4.756029 6.661274 13.759928 5.457775 31 C 4.413720 4.287571 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855704 10.843430 1.077154 33 H 3.225135 2.145373 6.092409 12.481176 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317967 8.950331 3.339809 7.701483 8.554815 37 H 7.529121 9.441247 4.069137 5.620881 8.761769 38 H 8.758708 10.837806 5.823074 3.479429 9.931154 39 H 7.113797 9.371656 4.865504 3.484928 8.241155 40 H 5.540789 7.723227 2.495556 5.635666 6.799116 41 H 3.976287 4.878664 4.934906 10.782836 4.541106 42 H 6.520392 5.769587 8.253938 14.945238 6.396462 43 H 6.091413 5.237915 7.413481 14.645941 6.122050 44 H 3.279005 3.905812 3.767053 10.645553 4.105402 45 H 2.599795 4.192899 2.687520 8.939254 3.800784 46 H 5.620793 7.057152 2.928843 9.535612 6.701922 47 H 6.657603 7.844540 3.443108 10.479357 7.722727 48 H 5.898798 6.796931 4.135813 11.232179 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059638 4.642825 4.775277 3.903996 4.685477 18 C 6.701334 4.261538 4.243359 3.657516 4.328798 19 C 10.728986 8.843295 8.894508 8.885684 9.193779 20 C 7.539328 5.241583 5.256565 4.914256 5.440704 21 C 8.503622 6.289256 6.503711 6.129128 6.732221 22 C 9.460518 7.365747 7.566233 7.320385 7.834973 23 C 9.560182 7.552853 7.595950 7.511333 7.870765 24 C 8.714041 6.707588 6.562471 6.562979 6.804670 25 C 7.670174 5.508673 5.308909 5.204922 5.503909 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929059 5.585208 5.825826 4.937391 5.690509 37 H 8.659608 6.449471 6.798047 6.300346 7.019205 38 H 10.274778 8.229364 8.528027 8.252157 8.814282 39 H 9.033104 7.165567 6.900366 7.033041 7.137530 40 H 7.147284 5.020237 4.586414 4.572749 4.724587 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727868 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440326 7.717162 32 H 7.043093 8.465492 7.693703 10.053677 7.990197 33 H 5.483049 7.204115 7.028731 11.452365 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871968 4.619208 2.667281 3.396724 40 H 3.755352 4.025091 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946313 10.596233 43 H 6.468239 8.672353 8.596873 13.568337 9.808873 44 H 3.049302 4.665490 4.602090 9.545810 5.747069 45 H 2.623374 3.921548 3.446823 7.860627 4.308937 46 H 2.745622 4.789291 4.146994 8.477258 5.020542 47 H 2.700052 4.528901 4.396531 9.376486 5.559690 48 H 3.427317 5.715038 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015264 7.911962 6.700155 27 C 8.711420 9.628439 9.393110 8.173883 7.079437 28 C 10.088302 11.010350 10.757911 9.520392 8.445693 29 C 10.817762 11.836888 11.713371 10.535973 9.383829 30 C 10.270430 11.383242 11.420369 10.341299 9.107800 31 C 8.912955 10.044798 10.136568 9.106826 7.846107 32 H 8.879336 9.442944 9.191022 8.330411 7.694265 33 H 8.969997 10.022677 10.224537 9.403419 8.276890 34 H 5.160749 6.037926 5.861529 4.729840 3.552044 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101421 8.733039 7.457223 6.460442 42 H 11.892840 12.903430 12.754390 11.557536 10.424635 43 H 10.976483 12.139623 12.262293 11.233657 9.970250 44 H 6.692578 7.867231 8.214280 7.467607 6.220819 45 H 5.283432 6.336365 6.570607 5.817238 4.652510 46 H 6.374903 7.348614 7.216853 6.058119 4.837742 47 H 6.758737 7.900337 8.039850 7.068843 5.767804 48 H 7.786845 8.873842 8.856174 7.736183 6.466001 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348082 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309229 9.146106 10.504754 11.118321 10.448021 38 H 10.029814 10.650170 12.032747 12.826659 12.324541 39 H 8.139318 8.219532 9.518575 10.628892 10.573994 40 H 5.883809 6.142765 7.490290 8.483724 8.304188 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310289 8.046208 5.279226 5.197183 37 H 9.072871 9.301212 9.026167 5.700335 6.817861 38 H 10.971871 10.242502 10.818336 7.063398 8.931859 39 H 9.411362 8.364159 9.786863 4.994561 8.045868 40 H 7.099408 7.196713 7.761611 2.741962 5.591223 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024976 5.155093 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365632 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513065 48 H 3.200020 7.616004 5.752999 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279473 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843073 10.147179 7.398563 5.472347 42 H 10.990459 12.196735 13.897873 11.612038 9.505210 43 H 9.597245 11.068625 13.046747 11.520534 9.212930 44 H 5.528247 6.684868 8.665980 8.017210 5.814957 45 H 4.821002 5.454500 7.177330 6.353703 4.313697 46 H 5.806219 6.818424 8.372637 6.278736 3.955089 47 H 5.431130 6.955504 8.830811 7.476260 5.102192 48 H 6.719076 8.079680 9.865094 7.988518 5.618489 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245576153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847305397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000011 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3100 1489. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001139 -0.000000210 2 9 0.000001241 0.000001523 0.000000520 3 9 0.000000553 0.000000450 0.000000241 4 8 -0.000000038 -0.000000137 -0.000000031 5 7 0.000001255 -0.000000194 0.000000682 6 7 0.000001182 -0.000000910 0.000000714 7 7 0.000002066 -0.000000556 0.000001176 8 7 -0.000000484 0.000000092 -0.000000389 9 7 -0.000002337 -0.000003069 -0.000000979 10 6 0.000001672 -0.000001054 0.000000986 11 6 0.000001841 -0.000000017 0.000000979 12 6 0.000000820 0.000000179 0.000000413 13 6 0.000000321 0.000000418 0.000000129 14 6 -0.000000044 0.000000977 -0.000000111 15 6 -0.000000588 0.000001212 -0.000000416 16 6 -0.000000450 0.000000776 -0.000000296 17 6 -0.000000659 0.000000526 -0.000000429 18 6 -0.000000879 -0.000000035 -0.000000249 19 6 -0.000002005 -0.000002598 -0.000000821 20 6 -0.000001097 -0.000000672 -0.000000530 21 6 -0.000001208 -0.000000876 -0.000000576 22 6 -0.000001541 -0.000001486 -0.000000664 23 6 -0.000001756 -0.000001912 -0.000000769 24 6 -0.000001631 -0.000001724 -0.000000754 25 6 -0.000001340 -0.000001095 -0.000000619 26 6 0.000000604 0.000000732 0.000000258 27 6 0.000000447 0.000000445 0.000000207 28 6 0.000000705 0.000000726 0.000000319 29 6 0.000001134 0.000001273 0.000000497 30 6 0.000001311 0.000001534 0.000000579 31 6 0.000001052 0.000001264 0.000000444 32 1 0.000001725 -0.000001580 0.000001070 33 1 0.000002019 0.000000497 0.000001036 34 1 -0.000000289 -0.000000288 -0.000000113 35 1 0.000000262 0.000001423 0.000000011 36 1 -0.000000715 0.000000540 -0.000000463 37 1 -0.000001006 -0.000000573 -0.000000493 38 1 -0.000001572 -0.000001665 -0.000000682 39 1 -0.000001814 -0.000002050 -0.000000797 40 1 -0.000001263 -0.000000937 -0.000000616 41 1 0.000000120 0.000000019 0.000000062 42 1 0.000001337 0.000001468 0.000000581 43 1 0.000001652 0.000001958 0.000000708 44 1 0.000001056 0.000000632 0.000000510 45 1 0.000000604 -0.000000132 0.000000353 46 1 -0.000000862 0.000000748 -0.000000533 47 1 -0.000000843 0.000001583 -0.000000597 48 1 -0.000000396 0.000001428 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000018 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= 4.55D-13 DEPred=-2.12D-11 R=-2.15D-02 Trust test=-2.15D-02 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00223 0.00250 0.00343 0.00681 Eigenvalues --- 0.00852 0.01141 0.01379 0.01699 0.01739 Eigenvalues --- 0.01834 0.01877 0.01957 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02269 0.02282 0.02293 Eigenvalues --- 0.02309 0.02318 0.02322 0.02335 0.02439 Eigenvalues --- 0.02514 0.02620 0.02772 0.03754 0.04628 Eigenvalues --- 0.04803 0.05010 0.05359 0.05473 0.05585 Eigenvalues --- 0.05703 0.05997 0.06472 0.06750 0.07161 Eigenvalues --- 0.07692 0.08169 0.08306 0.09541 0.12786 Eigenvalues --- 0.14733 0.15576 0.15861 0.15919 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16029 0.16121 0.16191 0.16880 0.17269 Eigenvalues --- 0.19110 0.19538 0.20955 0.22047 0.22284 Eigenvalues --- 0.22865 0.22956 0.23136 0.23820 0.24289 Eigenvalues --- 0.24457 0.24652 0.24913 0.25005 0.25028 Eigenvalues --- 0.25607 0.25792 0.25944 0.26436 0.27973 Eigenvalues --- 0.29616 0.29810 0.30623 0.31193 0.32201 Eigenvalues --- 0.33639 0.34595 0.34778 0.34993 0.35044 Eigenvalues --- 0.35130 0.35177 0.35432 0.35855 0.35952 Eigenvalues --- 0.35991 0.36025 0.36033 0.36052 0.36210 Eigenvalues --- 0.36504 0.36519 0.36606 0.37292 0.38461 Eigenvalues --- 0.39251 0.40821 0.41798 0.42674 0.42947 Eigenvalues --- 0.43567 0.44271 0.46146 0.46465 0.47141 Eigenvalues --- 0.47272 0.47617 0.48034 0.48136 0.48350 Eigenvalues --- 0.48857 0.50048 0.51101 0.52171 0.52849 Eigenvalues --- 0.53237 0.53686 0.54975 0.56251 0.61254 Eigenvalues --- 0.64303 0.69505 1.29271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.47913362D-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= 1.59581227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.544069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090859 6.694014 2 9 0 -1.723578 11.016837 3.033697 3 9 0 2.311098 9.211238 -0.086303 4 8 0 1.182474 8.320959 4.470135 5 7 0 1.081519 11.278830 4.989415 6 7 0 2.355141 11.067817 5.378254 7 7 0 2.183436 13.004718 4.225262 8 7 0 -0.474354 7.323285 6.509524 9 7 0 3.564412 4.010993 12.041776 10 6 0 2.971828 12.129542 4.897524 11 6 0 1.001208 12.430693 4.301015 12 6 0 0.044770 10.309821 5.235367 13 6 0 0.064246 9.133174 4.230340 14 6 0 -1.252287 8.309439 4.388232 15 6 0 -1.246117 7.079323 3.480130 16 6 0 -1.420541 7.885670 5.816483 17 6 0 -2.169499 7.369020 8.064579 18 6 0 -0.874053 7.026979 7.792590 19 6 0 2.813713 4.524051 11.323205 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191039 6.312003 10.084738 22 6 0 0.701844 5.700223 10.942725 23 6 0 1.886966 5.155112 10.439301 24 6 0 2.162962 5.231838 9.071944 25 6 0 1.260654 5.843289 8.221568 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216701 9.193200 1.985005 28 6 0 1.305874 9.653694 0.684416 29 6 0 0.399084 10.549147 0.148835 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539115 2.255739 32 1 0 4.028185 12.281074 5.043849 33 1 0 0.073623 12.798905 3.895183 34 1 0 1.028596 7.882522 5.322468 35 1 0 -2.084129 8.959713 4.117372 36 1 0 -2.727607 7.220884 8.972588 37 1 0 -1.093613 6.747523 10.489834 38 1 0 0.493930 5.647128 12.001436 39 1 0 3.079430 4.810872 8.684737 40 1 0 1.467116 5.898047 7.163137 41 1 0 1.944568 8.498215 2.371690 42 1 0 0.505975 10.884643 -0.871749 43 1 0 -1.366776 11.708190 0.598865 44 1 0 -0.910062 10.827565 5.197701 45 1 0 0.190127 9.913122 6.237514 46 1 0 -0.388002 6.452606 3.714430 47 1 0 -2.155295 6.497312 3.620376 48 1 0 -1.183243 7.378020 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831677 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378439 3.429583 5.616913 3.004803 0.000000 6 N 6.182097 4.704837 5.771499 3.121707 1.348271 7 N 7.489333 4.542715 5.744247 4.795778 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514179 9 N 9.329667 12.577367 13.255324 9.032119 10.426984 10 C 7.350237 5.172891 5.813053 4.229628 2.074951 11 C 6.307630 3.321075 5.597254 4.117204 1.344296 12 C 3.965826 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753691 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199993 7.108104 2.962737 4.296264 17 C 1.712975 6.230183 9.481898 5.006190 5.942421 18 C 2.538971 6.267992 8.774573 4.116114 5.455299 19 C 8.173559 11.465567 12.345008 8.002626 9.420427 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690852 8.614019 10.868133 6.119331 7.228491 22 C 6.061819 9.833706 11.685734 6.999549 8.167430 23 C 6.750436 10.111321 11.288063 6.793367 8.237107 24 C 6.282526 9.221270 9.986543 5.628559 7.375816 25 C 4.970172 7.911083 9.025919 4.496466 6.326453 26 C 5.198965 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731217 3.612043 2.345440 4.924648 4.942608 30 C 6.820054 2.344409 3.600930 4.776706 4.389520 31 C 5.518312 1.357313 4.053500 3.666055 3.355979 32 H 8.263875 6.222682 6.220187 4.910166 3.112923 33 H 6.232679 2.673547 5.807743 4.648884 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555262 6.063908 6.844124 37 H 4.413466 8.614979 11.380536 6.625182 7.451077 38 H 6.757564 10.685104 12.732572 8.021468 9.012755 39 H 7.105232 9.670426 9.843002 5.803621 7.712427 40 H 4.909898 7.309911 8.015230 3.633701 5.816061 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498987 2.583733 5.963711 5.902531 43 H 7.251837 2.556107 4.497887 5.740971 5.045338 44 H 3.700204 2.319601 6.396021 3.345315 2.052662 45 H 3.617016 3.891644 6.706849 2.577473 2.053653 46 H 4.227990 4.804099 5.416712 2.555040 5.203607 47 H 3.541526 4.577846 6.407303 3.897240 5.934151 48 H 4.647027 3.727069 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675356 0.000000 9 N 9.780778 11.995501 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830620 0.000000 11 C 2.202501 1.316399 5.756771 11.720953 2.080831 12 C 2.435732 3.585620 3.288216 9.919189 3.463119 13 C 3.210725 4.413598 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886753 3.135660 10.288713 6.730883 16 C 4.957205 6.459511 1.300712 8.866630 6.176394 17 C 6.431937 8.090086 2.300827 7.744170 7.689347 18 C 5.708335 7.603120 1.376160 6.844831 7.014867 19 C 8.852887 11.076992 6.466732 1.158931 9.957805 20 C 6.183378 8.269089 2.455417 5.378751 7.478788 21 C 7.159035 9.206737 3.726274 4.819549 8.411580 22 C 7.906187 10.033696 4.865290 3.500815 9.112268 23 C 7.797016 10.015911 5.071484 2.586650 8.973901 24 C 6.909336 9.160153 4.230317 3.503487 8.102985 25 C 6.047977 8.252760 2.851620 4.822716 7.313984 26 C 3.660011 4.168026 4.416994 11.331585 4.287133 27 C 4.040344 4.525594 5.179529 11.554465 4.492810 28 C 5.013264 4.953490 6.521648 12.881408 5.162897 29 C 5.607317 5.082421 7.185224 13.935881 5.627318 30 C 5.335910 4.756029 6.661275 13.759931 5.457775 31 C 4.413721 4.287571 5.338181 12.519259 4.809558 32 H 2.093536 2.144024 6.855707 10.843445 1.077154 33 H 3.225135 2.145373 6.092411 12.481185 3.138843 34 H 3.450933 5.364178 1.995171 8.158933 4.689766 35 H 5.073563 5.880971 3.315368 10.917510 6.018236 36 H 7.317954 8.950317 3.339809 7.701481 8.554802 37 H 7.529083 9.441207 4.069134 5.620882 8.761727 38 H 8.758682 10.837778 5.823072 3.479429 9.931124 39 H 7.113844 9.371703 4.865506 3.484928 8.241207 40 H 5.540840 7.723275 2.495559 5.635667 6.799168 41 H 3.976286 4.878664 4.934907 10.782838 4.541105 42 H 6.520392 5.769586 8.253939 14.945240 6.396461 43 H 6.091413 5.237915 7.413481 14.645944 6.122050 44 H 3.279005 3.905812 3.767054 10.645559 4.105402 45 H 2.599795 4.192899 2.687523 8.939261 3.800783 46 H 5.620794 7.057154 2.928837 9.535604 6.701924 47 H 6.657603 7.844540 3.443105 10.479351 7.722727 48 H 5.898798 6.796931 4.135809 11.232173 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059627 4.642816 4.775274 3.903996 4.685481 18 C 6.701330 4.261535 4.243358 3.657515 4.328797 19 C 10.728995 8.843301 8.894511 8.885684 9.193774 20 C 7.539328 5.241583 5.256565 4.914256 5.440701 21 C 8.503603 6.289242 6.503703 6.129125 6.732223 22 C 9.460505 7.365737 7.566227 7.320383 7.834973 23 C 9.560188 7.552857 7.595951 7.511333 7.870760 24 C 8.714066 6.707606 6.562481 6.562980 6.804661 25 C 7.670198 5.508692 5.308920 5.204924 5.503900 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631132 2.524537 3.557027 3.573422 28 C 4.569937 4.767812 3.792909 4.697815 4.577779 29 C 4.598191 5.104470 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703225 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661542 2.620550 1.920116 2.501497 3.035401 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929046 5.585197 5.825822 4.937392 5.690514 37 H 8.659571 6.449442 6.798031 6.300341 7.019209 38 H 10.274754 8.229346 8.528017 8.252154 8.814284 39 H 9.033144 7.165595 6.900382 7.033043 7.137518 40 H 7.147326 5.020270 4.586435 4.572752 4.724573 41 H 4.480692 3.884816 2.719075 3.784437 3.663655 42 H 5.421532 6.151422 5.412401 6.114782 6.040624 43 H 4.453681 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743691 27 C 4.831656 7.194109 6.541545 10.561884 7.379019 28 C 6.074319 8.471408 7.885293 11.906748 8.755038 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909769 12.699387 9.051039 31 C 4.495733 6.774630 6.558644 11.440328 7.717162 32 H 7.043092 8.465481 7.693700 10.053689 7.990198 33 H 5.483047 7.204104 7.028727 11.452372 8.019250 34 H 2.498466 4.243898 3.233192 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635703 2.665088 3.396883 39 H 6.158815 5.871965 4.619208 2.667281 3.396724 40 H 3.755354 4.025087 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968737 9.584196 13.946315 10.596233 43 H 6.468237 8.672350 8.596872 13.568340 9.808872 44 H 3.049299 4.665479 4.602086 9.545815 5.747068 45 H 2.623372 3.921537 3.446819 7.860633 4.308937 46 H 2.745621 4.789294 4.146992 8.477250 5.020538 47 H 2.700053 4.528909 4.396533 9.376480 5.559689 48 H 3.427317 5.715041 5.377687 10.154599 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911971 6.700165 27 C 8.711413 9.628433 9.393111 8.173892 7.079446 28 C 10.088295 11.010344 10.757913 9.520401 8.445702 29 C 10.817754 11.836882 11.713372 10.535982 9.383838 30 C 10.270422 11.383235 11.420370 10.341308 9.107809 31 C 8.912946 10.044792 10.136570 9.106835 7.846117 32 H 8.879314 9.442927 9.191031 8.330446 7.694296 33 H 8.969980 10.022664 10.224543 9.403441 8.276911 34 H 5.160742 6.037920 5.861530 4.729850 3.552056 35 H 6.797324 8.060481 8.379222 7.515492 6.143623 36 H 2.914982 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296472 9.101415 8.733040 7.457232 6.460452 42 H 11.892833 12.903424 12.754392 11.557544 10.424644 43 H 10.976474 12.139617 12.262294 11.233667 9.970259 44 H 6.692564 7.867221 8.214284 7.467623 6.220835 45 H 5.283415 6.336354 6.570612 5.817258 4.652531 46 H 6.374903 7.348612 7.216846 6.058106 4.837730 47 H 6.758744 7.900341 8.039845 7.068830 5.767791 48 H 7.786845 8.873840 8.856169 7.736174 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348082 4.237513 4.660453 4.382061 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235667 8.262803 9.533170 9.935398 9.105489 37 H 8.309214 9.146092 10.504741 11.118306 10.448005 38 H 10.029804 10.650160 12.032737 12.826649 12.324530 39 H 8.139334 8.219548 9.518590 10.628907 10.574009 40 H 5.883828 6.142784 7.490307 8.483740 8.304204 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616558 5.528318 5.915557 5.449095 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797024 7.017847 4.409609 3.507372 0.000000 36 H 7.756326 9.310275 8.046195 5.279224 5.197183 37 H 9.072855 9.301169 9.026133 5.700321 6.817857 38 H 10.971860 10.242470 10.818314 7.063389 8.931857 39 H 9.411378 8.364216 9.786898 4.994577 8.045872 40 H 7.099426 7.196769 7.761648 2.741988 5.591227 41 H 3.357700 5.078574 4.931268 3.150424 4.414838 42 H 3.376614 7.024975 5.155091 6.903201 5.941829 43 H 2.128704 7.013679 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379849 3.252112 46 H 4.351667 7.432436 6.365633 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200022 7.616004 5.753000 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469164 0.000000 41 H 8.187347 8.843060 10.147169 7.398578 5.472366 42 H 10.990457 12.196721 13.897863 11.612053 9.505225 43 H 9.597240 11.068609 13.046736 11.520550 9.212946 44 H 5.528235 6.684840 8.665963 8.017235 5.814985 45 H 4.820990 5.454468 7.177311 6.353734 4.313735 46 H 5.806223 6.818428 8.372638 6.278720 3.955070 47 H 5.431139 6.955517 8.830819 7.476241 5.102169 48 H 6.719081 8.079682 9.865094 7.988507 5.618477 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380585 6.440123 6.187561 4.648969 4.321500 47 H 4.729874 6.819840 6.074911 4.773851 4.900834 48 H 3.322963 5.107480 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246050889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847780121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2925 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3078 1562. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000370 0.000001219 -0.000000274 2 9 0.000001234 0.000001540 0.000000533 3 9 0.000000536 0.000000451 0.000000246 4 8 -0.000000041 -0.000000161 0.000000018 5 7 0.000001283 -0.000000260 0.000000698 6 7 0.000001131 -0.000000853 0.000000694 7 7 0.000002132 -0.000000529 0.000001170 8 7 -0.000000721 0.000000151 -0.000000274 9 7 -0.000002316 -0.000003078 -0.000000961 10 6 0.000001681 -0.000001080 0.000000985 11 6 0.000001791 -0.000000067 0.000001018 12 6 0.000000820 0.000000183 0.000000439 13 6 0.000000288 0.000000431 0.000000132 14 6 -0.000000029 0.000000992 -0.000000120 15 6 -0.000000567 0.000001208 -0.000000408 16 6 -0.000000113 0.000000603 -0.000000084 17 6 -0.000000601 0.000000462 -0.000000368 18 6 -0.000000617 0.000000007 -0.000000603 19 6 -0.000002185 -0.000002478 -0.000000988 20 6 -0.000001095 -0.000000682 -0.000000564 21 6 -0.000001174 -0.000000918 -0.000000571 22 6 -0.000001445 -0.000001563 -0.000000712 23 6 -0.000001685 -0.000001949 -0.000000734 24 6 -0.000001683 -0.000001677 -0.000000641 25 6 -0.000001343 -0.000001082 -0.000000603 26 6 0.000000637 0.000000699 0.000000271 27 6 0.000000453 0.000000430 0.000000208 28 6 0.000000693 0.000000728 0.000000329 29 6 0.000001172 0.000001255 0.000000477 30 6 0.000001314 0.000001544 0.000000565 31 6 0.000001040 0.000001269 0.000000455 32 1 0.000001731 -0.000001575 0.000001062 33 1 0.000002003 0.000000518 0.000001021 34 1 -0.000000284 -0.000000280 -0.000000150 35 1 0.000000237 0.000001443 -0.000000005 36 1 -0.000000785 0.000000531 -0.000000398 37 1 -0.000001048 -0.000000600 -0.000000485 38 1 -0.000001598 -0.000001687 -0.000000714 39 1 -0.000001835 -0.000001996 -0.000000787 40 1 -0.000001259 -0.000000909 -0.000000549 41 1 0.000000102 0.000000031 0.000000053 42 1 0.000001333 0.000001467 0.000000585 43 1 0.000001645 0.000001968 0.000000708 44 1 0.000001057 0.000000640 0.000000508 45 1 0.000000608 -0.000000119 0.000000302 46 1 -0.000000882 0.000000771 -0.000000538 47 1 -0.000000848 0.000001577 -0.000000596 48 1 -0.000000397 0.000001427 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000047 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= 4.91D-11 DEPred=-2.54D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00133 0.00176 0.00261 0.00353 0.00692 Eigenvalues --- 0.00862 0.01148 0.01388 0.01698 0.01755 Eigenvalues --- 0.01838 0.01881 0.01957 0.02112 0.02126 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02247 0.02256 0.02268 0.02282 0.02294 Eigenvalues --- 0.02308 0.02318 0.02326 0.02336 0.02438 Eigenvalues --- 0.02514 0.02620 0.02776 0.03762 0.04626 Eigenvalues --- 0.04934 0.05007 0.05367 0.05500 0.05588 Eigenvalues --- 0.05703 0.06000 0.06485 0.06754 0.07239 Eigenvalues --- 0.07677 0.08186 0.08316 0.09547 0.12793 Eigenvalues --- 0.14915 0.15592 0.15866 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16014 Eigenvalues --- 0.16029 0.16124 0.16200 0.16911 0.17255 Eigenvalues --- 0.19130 0.19548 0.21083 0.22048 0.22306 Eigenvalues --- 0.22840 0.23051 0.23116 0.23843 0.24299 Eigenvalues --- 0.24457 0.24643 0.24916 0.25005 0.25028 Eigenvalues --- 0.25700 0.25787 0.25960 0.26401 0.27993 Eigenvalues --- 0.29633 0.29843 0.30637 0.31168 0.32203 Eigenvalues --- 0.33655 0.34601 0.34787 0.34995 0.35045 Eigenvalues --- 0.35137 0.35174 0.35435 0.35862 0.35953 Eigenvalues --- 0.35995 0.36026 0.36035 0.36049 0.36213 Eigenvalues --- 0.36504 0.36519 0.36608 0.37302 0.38593 Eigenvalues --- 0.39255 0.40811 0.41811 0.42691 0.42947 Eigenvalues --- 0.43597 0.44304 0.46147 0.46610 0.47252 Eigenvalues --- 0.47301 0.47614 0.48018 0.48194 0.48361 Eigenvalues --- 0.48874 0.50164 0.51136 0.52292 0.52853 Eigenvalues --- 0.53251 0.53686 0.54984 0.56248 0.61252 Eigenvalues --- 0.64466 0.69641 1.29352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.22642998D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20686 0.79314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 0.00000 -0.00000 1.56140 A2 1.86006 0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 -0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A73 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0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.401156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090853 6.694014 2 9 0 -1.723574 11.016842 3.033699 3 9 0 2.311091 9.211230 -0.086306 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081525 11.278827 4.989414 6 7 0 2.355147 11.067811 5.378251 7 7 0 2.183446 13.004712 4.225259 8 7 0 -0.474355 7.323288 6.509526 9 7 0 3.564416 4.011004 12.041777 10 6 0 2.971837 12.129534 4.897519 11 6 0 1.001216 12.430690 4.301014 12 6 0 0.044774 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309443 4.388234 15 6 0 -1.246124 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369014 8.064577 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813716 4.524059 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191051 6.311983 10.084736 22 6 0 0.701834 5.700205 10.942723 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162974 5.231864 9.071949 25 6 0 1.260665 5.843312 8.221572 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305870 9.653690 0.684415 29 6 0 0.399081 10.549145 0.148835 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255740 32 1 0 4.028193 12.281063 5.043843 33 1 0 0.073631 12.798906 3.895183 34 1 0 1.028594 7.882520 5.322468 35 1 0 -2.084130 8.959719 4.117376 36 1 0 -2.727612 7.220875 8.972586 37 1 0 -1.093635 6.747484 10.489829 38 1 0 0.493911 5.647094 12.001431 39 1 0 3.079452 4.810916 8.684744 40 1 0 1.467135 5.898086 7.163144 41 1 0 1.944563 8.498208 2.371688 42 1 0 0.505973 10.884640 -0.871750 43 1 0 -1.366775 11.708194 0.598866 44 1 0 -0.910057 10.827567 5.197703 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388010 6.452608 3.714428 47 1 0 -2.155302 6.497317 3.620379 48 1 0 -1.183252 7.378024 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831682 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378448 3.429583 5.616913 3.004803 0.000000 6 N 6.182105 4.704836 5.771500 3.121707 1.348271 7 N 7.489342 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514177 9 N 9.329668 12.577364 13.255323 9.032117 10.426977 10 C 7.350247 5.172890 5.813054 4.229628 2.074951 11 C 6.307640 3.321075 5.597255 4.117204 1.344296 12 C 3.965834 2.911060 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481898 5.006191 5.942429 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465565 12.345007 8.002625 9.420420 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690851 8.614026 10.868138 6.119337 7.228506 22 C 6.061819 9.833711 11.685738 6.999554 8.167440 23 C 6.750437 10.111319 11.288062 6.793366 8.237102 24 C 6.282527 9.221262 9.986537 5.628550 7.375797 25 C 4.970173 7.911076 9.025913 4.496457 6.326434 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389520 31 C 5.518316 1.357313 4.053500 3.666056 3.355978 32 H 8.263885 6.222681 6.220188 4.910165 3.112923 33 H 6.232689 2.673547 5.807745 4.648884 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119538 10.555262 6.063910 6.844133 37 H 4.413466 8.614993 11.380546 6.625195 7.451105 38 H 6.757563 10.685113 12.732580 8.021477 9.012774 39 H 7.105233 9.670412 9.842990 5.803607 7.712396 40 H 4.909900 7.309897 8.015217 3.633681 5.816027 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902532 43 H 7.251840 2.556107 4.497887 5.740971 5.045338 44 H 3.700214 2.319600 6.396021 3.345315 2.052662 45 H 3.617025 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804098 5.416708 2.555040 5.203606 47 H 3.541518 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780769 11.995492 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830610 0.000000 11 C 2.202501 1.316399 5.756769 11.720945 2.080831 12 C 2.435732 3.585620 3.288214 9.919184 3.463119 13 C 3.210724 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135663 10.288717 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431945 8.090094 2.300827 7.744171 7.689355 18 C 5.708337 7.603122 1.376160 6.844832 7.014870 19 C 8.852880 11.076984 6.466732 1.158931 9.957797 20 C 6.183378 8.269089 2.455417 5.378752 7.478788 21 C 7.159052 9.206754 3.726275 4.819549 8.411597 22 C 7.906199 10.033709 4.865291 3.500815 9.112281 23 C 7.797011 10.015906 5.071484 2.586650 8.973895 24 C 6.909313 9.160130 4.230316 3.503487 8.102960 25 C 6.047955 8.252738 2.851618 4.822717 7.313961 26 C 3.660010 4.168026 4.416994 11.331583 4.287132 27 C 4.040344 4.525594 5.179528 11.554463 4.492811 28 C 5.013264 4.953491 6.521648 12.881406 5.162897 29 C 5.607317 5.082421 7.185223 13.935879 5.627318 30 C 5.335910 4.756029 6.661275 13.759928 5.457774 31 C 4.413720 4.287570 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855705 10.843434 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450932 5.364177 1.995170 8.158931 4.689765 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317964 8.950328 3.339809 7.701483 8.554812 37 H 7.529114 9.441239 4.069137 5.620882 8.761761 38 H 8.758704 10.837800 5.823074 3.479429 9.931148 39 H 7.113807 9.371666 4.865504 3.484928 8.241166 40 H 5.540800 7.723237 2.495556 5.635666 6.799127 41 H 3.976287 4.878665 4.934906 10.782836 4.541106 42 H 6.520391 5.769586 8.253938 14.945238 6.396461 43 H 6.091412 5.237915 7.413481 14.645941 6.122050 44 H 3.279005 3.905812 3.767053 10.645554 4.105402 45 H 2.599795 4.192899 2.687521 8.939255 3.800784 46 H 5.620793 7.057153 2.928841 9.535610 6.701923 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898798 6.796931 4.135812 11.232177 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059635 4.642823 4.775276 3.903996 4.685478 18 C 6.701333 4.261537 4.243359 3.657516 4.328798 19 C 10.728988 8.843296 8.894509 8.885684 9.193777 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503618 6.289253 6.503709 6.129127 6.732221 22 C 9.460516 7.365745 7.566232 7.320385 7.834973 23 C 9.560183 7.552853 7.595950 7.511333 7.870763 24 C 8.714046 6.707591 6.562473 6.562979 6.804668 25 C 7.670179 5.508677 5.308911 5.204923 5.503907 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929055 5.585205 5.825825 4.937391 5.690510 37 H 8.659600 6.449465 6.798044 6.300345 7.019205 38 H 10.274773 8.229360 8.528025 8.252156 8.814282 39 H 9.033112 7.165573 6.900369 7.033041 7.137527 40 H 7.147292 5.020243 4.586418 4.572749 4.724584 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825088 8.127480 7.909770 12.699385 9.051039 31 C 4.495733 6.774633 6.558646 11.440326 7.717162 32 H 7.043093 8.465489 7.693703 10.053680 7.990198 33 H 5.483048 7.204112 7.028730 11.452366 8.019250 34 H 2.498466 4.243899 3.233193 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619209 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672352 8.596873 13.568337 9.808872 44 H 3.049301 4.665487 4.602089 9.545811 5.747068 45 H 2.623374 3.921546 3.446822 7.860628 4.308937 46 H 2.745621 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528902 4.396531 9.376484 5.559690 48 H 3.427317 5.715039 5.377688 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055097 9.015265 7.911964 6.700157 27 C 8.711418 9.628437 9.393110 8.173885 7.079438 28 C 10.088301 11.010349 10.757911 9.520394 8.445695 29 C 10.817760 11.836887 11.713371 10.535975 9.383831 30 C 10.270429 11.383240 11.420369 10.341301 9.107802 31 C 8.912953 10.044797 10.136569 9.106827 7.846109 32 H 8.879332 9.442941 9.191025 8.330419 7.694272 33 H 8.969993 10.022674 10.224538 9.403423 8.276894 34 H 5.160748 6.037925 5.861529 4.729842 3.552046 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296477 9.101419 8.733039 7.457225 6.460444 42 H 11.892839 12.903429 12.754390 11.557537 10.424637 43 H 10.976481 12.139622 12.262293 11.233659 9.970252 44 H 6.692575 7.867229 8.214280 7.467610 6.220822 45 H 5.283428 6.336363 6.570608 5.817242 4.652514 46 H 6.374903 7.348613 7.216851 6.058115 4.837739 47 H 6.758738 7.900337 8.039848 7.068840 5.767801 48 H 7.786845 8.873841 8.856173 7.736181 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329212 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309226 9.146103 10.504752 11.118318 10.448018 38 H 10.029812 10.650168 12.032745 12.826657 12.324539 39 H 8.139321 8.219535 9.518578 10.628895 10.573996 40 H 5.883813 6.142769 7.490293 8.483727 8.304191 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310286 8.046204 5.279225 5.197183 37 H 9.072868 9.301204 9.026160 5.700332 6.817861 38 H 10.971869 10.242496 10.818331 7.063396 8.931859 39 H 9.411365 8.364172 9.786870 4.994564 8.045868 40 H 7.099412 7.196725 7.761619 2.741967 5.591224 41 H 3.357700 5.078574 4.931270 3.150424 4.414837 42 H 3.376614 7.024975 5.155093 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351665 7.432435 6.365633 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200021 7.616004 5.753000 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147177 7.398566 5.472351 42 H 10.990459 12.196732 13.897871 11.612041 9.505213 43 H 9.597243 11.068622 13.046745 11.520537 9.212933 44 H 5.528243 6.684862 8.665976 8.017215 5.814962 45 H 4.820999 5.454494 7.177326 6.353709 4.313704 46 H 5.806220 6.818425 8.372637 6.278732 3.955085 47 H 5.431132 6.955506 8.830812 7.476255 5.102187 48 H 6.719077 8.079680 9.865094 7.988515 5.618486 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245841719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847570956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2606 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 0.000001162 -0.000000229 2 9 0.000001240 0.000001525 0.000000520 3 9 0.000000544 0.000000454 0.000000247 4 8 -0.000000048 -0.000000145 -0.000000018 5 7 0.000001258 -0.000000235 0.000000704 6 7 0.000001159 -0.000000902 0.000000704 7 7 0.000002108 -0.000000552 0.000001182 8 7 -0.000000562 0.000000119 -0.000000376 9 7 -0.000002326 -0.000003077 -0.000000968 10 6 0.000001660 -0.000001038 0.000000973 11 6 0.000001841 -0.000000021 0.000000984 12 6 0.000000826 0.000000188 0.000000425 13 6 0.000000318 0.000000423 0.000000135 14 6 -0.000000051 0.000000980 -0.000000114 15 6 -0.000000578 0.000001207 -0.000000417 16 6 -0.000000329 0.000000716 -0.000000215 17 6 -0.000000668 0.000000522 -0.000000401 18 6 -0.000000804 -0.000000018 -0.000000393 19 6 -0.000002104 -0.000002530 -0.000000916 20 6 -0.000001088 -0.000000684 -0.000000516 21 6 -0.000001194 -0.000000893 -0.000000535 22 6 -0.000001479 -0.000001517 -0.000000689 23 6 -0.000001726 -0.000001932 -0.000000737 24 6 -0.000001649 -0.000001722 -0.000000686 25 6 -0.000001314 -0.000001105 -0.000000627 26 6 0.000000617 0.000000718 0.000000264 27 6 0.000000448 0.000000445 0.000000203 28 6 0.000000714 0.000000720 0.000000318 29 6 0.000001140 0.000001270 0.000000492 30 6 0.000001310 0.000001540 0.000000568 31 6 0.000001042 0.000001265 0.000000456 32 1 0.000001723 -0.000001582 0.000001070 33 1 0.000002003 0.000000502 0.000001029 34 1 -0.000000287 -0.000000283 -0.000000124 35 1 0.000000258 0.000001428 0.000000007 36 1 -0.000000734 0.000000536 -0.000000440 37 1 -0.000001015 -0.000000575 -0.000000496 38 1 -0.000001579 -0.000001664 -0.000000705 39 1 -0.000001831 -0.000002035 -0.000000797 40 1 -0.000001269 -0.000000932 -0.000000599 41 1 0.000000116 0.000000021 0.000000059 42 1 0.000001336 0.000001468 0.000000581 43 1 0.000001650 0.000001961 0.000000706 44 1 0.000001060 0.000000631 0.000000511 45 1 0.000000601 -0.000000124 0.000000334 46 1 -0.000000871 0.000000755 -0.000000536 47 1 -0.000000845 0.000001582 -0.000000598 48 1 -0.000000397 0.000001428 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000008 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= -5.59D-11 DEPred=-1.40D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00212 0.00250 0.00344 0.00682 Eigenvalues --- 0.00853 0.01141 0.01380 0.01699 0.01741 Eigenvalues --- 0.01835 0.01877 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02269 0.02282 0.02293 Eigenvalues --- 0.02309 0.02318 0.02323 0.02335 0.02438 Eigenvalues --- 0.02514 0.02620 0.02774 0.03755 0.04628 Eigenvalues --- 0.04824 0.05009 0.05356 0.05477 0.05585 Eigenvalues --- 0.05703 0.05997 0.06474 0.06750 0.07183 Eigenvalues --- 0.07693 0.08174 0.08309 0.09541 0.12787 Eigenvalues --- 0.14745 0.15579 0.15864 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16029 0.16123 0.16194 0.16885 0.17270 Eigenvalues --- 0.19115 0.19533 0.20964 0.22047 0.22290 Eigenvalues --- 0.22867 0.22973 0.23136 0.23822 0.24294 Eigenvalues --- 0.24456 0.24652 0.24914 0.25005 0.25029 Eigenvalues --- 0.25634 0.25797 0.25947 0.26451 0.27968 Eigenvalues --- 0.29621 0.29817 0.30615 0.31188 0.32199 Eigenvalues --- 0.33638 0.34596 0.34782 0.34993 0.35045 Eigenvalues --- 0.35131 0.35176 0.35433 0.35856 0.35952 Eigenvalues --- 0.35992 0.36025 0.36033 0.36051 0.36211 Eigenvalues --- 0.36505 0.36519 0.36607 0.37295 0.38486 Eigenvalues --- 0.39249 0.40817 0.41829 0.42696 0.42949 Eigenvalues --- 0.43574 0.44279 0.46146 0.46478 0.47161 Eigenvalues --- 0.47274 0.47616 0.47995 0.48142 0.48347 Eigenvalues --- 0.48857 0.50088 0.51096 0.52195 0.52844 Eigenvalues --- 0.53238 0.53685 0.54980 0.56248 0.61243 Eigenvalues --- 0.64344 0.69538 1.29296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.01344057D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60344220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.181846D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090856 6.694014 2 9 0 -1.723576 11.016839 3.033698 3 9 0 2.311095 9.211234 -0.086304 4 8 0 1.182472 8.320958 4.470135 5 7 0 1.081522 11.278828 4.989414 6 7 0 2.355144 11.067814 5.378253 7 7 0 2.183442 13.004714 4.225261 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564415 4.010999 12.041776 10 6 0 2.971833 12.129538 4.897522 11 6 0 1.001213 12.430691 4.301014 12 6 0 0.044772 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252289 8.309441 4.388233 15 6 0 -1.246121 7.079325 3.480130 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169501 7.369017 8.064578 18 6 0 -0.874054 7.026979 7.792591 19 6 0 2.813715 4.524055 11.323206 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191045 6.311992 10.084737 22 6 0 0.701838 5.700213 10.942723 23 6 0 1.886967 5.155114 10.439301 24 6 0 2.162969 5.231853 9.071947 25 6 0 1.260660 5.843301 8.221570 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216699 9.193198 1.985004 28 6 0 1.305872 9.653691 0.684415 29 6 0 0.399082 10.549146 0.148835 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028189 12.281068 5.043847 33 1 0 0.073628 12.798905 3.895182 34 1 0 1.028595 7.882521 5.322468 35 1 0 -2.084130 8.959716 4.117374 36 1 0 -2.727609 7.220880 8.972587 37 1 0 -1.093625 6.747501 10.489831 38 1 0 0.493920 5.647109 12.001433 39 1 0 3.079442 4.810896 8.684740 40 1 0 1.467127 5.898069 7.163140 41 1 0 1.944565 8.498211 2.371689 42 1 0 0.505974 10.884641 -0.871749 43 1 0 -1.366775 11.708192 0.598865 44 1 0 -0.910060 10.827566 5.197702 45 1 0 0.190128 9.913123 6.237514 46 1 0 -0.388006 6.452607 3.714429 47 1 0 -2.155299 6.497315 3.620378 48 1 0 -1.183248 7.378022 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831680 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378444 3.429583 5.616913 3.004803 0.000000 6 N 6.182101 4.704837 5.771500 3.121707 1.348271 7 N 7.489338 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514177 9 N 9.329667 12.577365 13.255323 9.032118 10.426980 10 C 7.350242 5.172891 5.813054 4.229628 2.074951 11 C 6.307635 3.321075 5.597254 4.117204 1.344296 12 C 3.965830 2.911060 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296264 17 C 1.712975 6.230186 9.481898 5.006190 5.942425 18 C 2.538971 6.267993 8.774573 4.116115 5.455301 19 C 8.173560 11.465566 12.345007 8.002625 9.420423 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690852 8.614023 10.868136 6.119334 7.228500 22 C 6.061819 9.833709 11.685736 6.999551 8.167435 23 C 6.750437 10.111320 11.288062 6.793366 8.237104 24 C 6.282527 9.221266 9.986539 5.628554 7.375806 25 C 4.970172 7.911079 9.025915 4.496461 6.326442 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942608 30 C 6.820055 2.344409 3.600930 4.776706 4.389520 31 C 5.518315 1.357313 4.053500 3.666055 3.355979 32 H 8.263880 6.222682 6.220188 4.910165 3.112923 33 H 6.232685 2.673547 5.807743 4.648884 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119536 10.555262 6.063909 6.844129 37 H 4.413466 8.614987 11.380542 6.625189 7.451092 38 H 6.757563 10.685109 12.732576 8.021473 9.012766 39 H 7.105233 9.670418 9.842995 5.803613 7.712410 40 H 4.909899 7.309903 8.015222 3.633689 5.816042 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902532 43 H 7.251839 2.556107 4.497887 5.740971 5.045338 44 H 3.700209 2.319600 6.396021 3.345315 2.052662 45 H 3.617020 3.891644 6.706849 2.577473 2.053653 46 H 4.227988 4.804098 5.416709 2.555040 5.203606 47 H 3.541522 4.577847 6.407302 3.897240 5.934151 48 H 4.647025 3.727069 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780773 11.995496 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830614 0.000000 11 C 2.202501 1.316399 5.756770 11.720948 2.080831 12 C 2.435732 3.585620 3.288215 9.919186 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647830 5.820343 2.465271 10.012689 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431940 8.090090 2.300827 7.744171 7.689351 18 C 5.708336 7.603121 1.376160 6.844831 7.014868 19 C 8.852883 11.076988 6.466732 1.158931 9.957800 20 C 6.183378 8.269089 2.455417 5.378751 7.478787 21 C 7.159044 9.206747 3.726275 4.819549 8.411589 22 C 7.906193 10.033703 4.865290 3.500815 9.112275 23 C 7.797013 10.015908 5.071484 2.586650 8.973897 24 C 6.909323 9.160140 4.230316 3.503487 8.102971 25 C 6.047965 8.252748 2.851619 4.822716 7.313971 26 C 3.660011 4.168026 4.416994 11.331584 4.287133 27 C 4.040344 4.525594 5.179529 11.554463 4.492811 28 C 5.013265 4.953491 6.521648 12.881407 5.162897 29 C 5.607318 5.082421 7.185223 13.935880 5.627319 30 C 5.335911 4.756029 6.661275 13.759929 5.457775 31 C 4.413721 4.287571 5.338181 12.519257 4.809559 32 H 2.093536 2.144024 6.855706 10.843438 1.077154 33 H 3.225135 2.145373 6.092411 12.481181 3.138843 34 H 3.450932 5.364177 1.995170 8.158932 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317959 8.950323 3.339809 7.701482 8.554807 37 H 7.529099 9.441225 4.069135 5.620882 8.761745 38 H 8.758693 10.837790 5.823073 3.479429 9.931137 39 H 7.113823 9.371682 4.865505 3.484928 8.241184 40 H 5.540818 7.723254 2.495558 5.635666 6.799145 41 H 3.976287 4.878664 4.934907 10.782837 4.541106 42 H 6.520392 5.769586 8.253938 14.945239 6.396462 43 H 6.091413 5.237916 7.413481 14.645942 6.122051 44 H 3.279005 3.905812 3.767054 10.645556 4.105402 45 H 2.599795 4.192899 2.687522 8.939258 3.800783 46 H 5.620793 7.057153 2.928839 9.535606 6.701923 47 H 6.657603 7.844540 3.443105 10.479353 7.722727 48 H 5.898798 6.796931 4.135811 11.232175 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368310 2.891599 2.505336 1.499263 2.477734 17 C 7.059631 4.642820 4.775275 3.903996 4.685479 18 C 6.701332 4.261536 4.243358 3.657515 4.328797 19 C 10.728991 8.843298 8.894510 8.885684 9.193775 20 C 7.539328 5.241583 5.256565 4.914256 5.440702 21 C 8.503612 6.289248 6.503706 6.129126 6.732222 22 C 9.460511 7.365741 7.566230 7.320384 7.834972 23 C 9.560186 7.552855 7.595951 7.511333 7.870761 24 C 8.714055 6.707598 6.562477 6.562980 6.804664 25 C 7.670188 5.508684 5.308915 5.204923 5.503904 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986439 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697815 4.577778 29 C 4.598192 5.104470 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929051 5.585201 5.825824 4.937391 5.690512 37 H 8.659588 6.449455 6.798038 6.300343 7.019207 38 H 10.274765 8.229354 8.528021 8.252155 8.814283 39 H 9.033126 7.165583 6.900375 7.033042 7.137523 40 H 7.147307 5.020256 4.586425 4.572750 4.724578 41 H 4.480693 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040623 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752698 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885294 11.906747 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051039 31 C 4.495733 6.774632 6.558645 11.440327 7.717162 32 H 7.043093 8.465485 7.693701 10.053683 7.990197 33 H 5.483048 7.204108 7.028729 11.452369 8.019250 34 H 2.498466 4.243899 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665087 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672351 8.596872 13.568338 9.808872 44 H 3.049300 4.665484 4.602088 9.545813 5.747069 45 H 2.623373 3.921542 3.446821 7.860631 4.308937 46 H 2.745621 4.789293 4.146993 8.477253 5.020540 47 H 2.700053 4.528905 4.396532 9.376482 5.559689 48 H 3.427317 5.715040 5.377687 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055095 9.015265 7.911967 6.700160 27 C 8.711416 9.628435 9.393110 8.173888 7.079442 28 C 10.088298 11.010347 10.757912 9.520397 8.445698 29 C 10.817757 11.836885 11.713372 10.535978 9.383834 30 C 10.270426 11.383238 11.420369 10.341304 9.107805 31 C 8.912950 10.044795 10.136569 9.106831 7.846112 32 H 8.879323 9.442934 9.191027 8.330430 7.694282 33 H 8.969988 10.022670 10.224541 9.403431 8.276902 34 H 5.160745 6.037923 5.861530 4.729845 3.552050 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914981 4.237331 5.264309 5.280517 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296475 9.101417 8.733039 7.457228 6.460447 42 H 11.892836 12.903427 12.754391 11.557540 10.424640 43 H 10.976478 12.139620 12.262293 11.233662 9.970255 44 H 6.692571 7.867226 8.214282 7.467616 6.220828 45 H 5.283423 6.336359 6.570610 5.817250 4.652522 46 H 6.374903 7.348612 7.216848 6.058111 4.837734 47 H 6.758741 7.900339 8.039846 7.068835 5.767797 48 H 7.786845 8.873841 8.856171 7.736177 6.465996 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772241 6.334912 6.329214 33 H 3.348082 4.237513 4.660453 4.382061 3.515017 34 H 3.182845 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235668 8.262803 9.533170 9.935399 9.105491 37 H 8.309221 9.146098 10.504747 11.118313 10.448012 38 H 10.029808 10.650165 12.032741 12.826654 12.324535 39 H 8.139327 8.219541 9.518583 10.628900 10.574002 40 H 5.883819 6.142775 7.490299 8.483733 8.304197 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359489 3.616190 4.721986 5.487677 5.324557 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664475 3.042591 3.799993 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756328 9.310280 8.046200 5.279224 5.197183 37 H 9.072863 9.301187 9.026149 5.700327 6.817859 38 H 10.971865 10.242484 10.818324 7.063393 8.931858 39 H 9.411371 8.364191 9.786883 4.994570 8.045870 40 H 7.099418 7.196744 7.761632 2.741977 5.591225 41 H 3.357700 5.078575 4.931268 3.150424 4.414838 42 H 3.376614 7.024976 5.155092 6.903201 5.941829 43 H 2.128704 7.013679 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351666 7.432435 6.365633 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616004 5.752999 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279478 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843066 10.147173 7.398571 5.472357 42 H 10.990458 12.196727 13.897867 11.612046 9.505218 43 H 9.597242 11.068616 13.046741 11.520543 9.212939 44 H 5.528240 6.684853 8.665971 8.017224 5.814973 45 H 4.820995 5.454483 7.177320 6.353720 4.313718 46 H 5.806222 6.818426 8.372637 6.278727 3.955078 47 H 5.431135 6.955511 8.830815 7.476248 5.102179 48 H 6.719079 8.079681 9.865094 7.988511 5.618481 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380583 6.440121 6.187560 4.648969 4.321501 47 H 4.729873 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246047633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847776867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000003 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000001064 -0.000000183 2 9 0.000001263 0.000001522 0.000000511 3 9 0.000000558 0.000000441 0.000000231 4 8 -0.000000024 -0.000000137 -0.000000066 5 7 0.000001166 -0.000000181 0.000000647 6 7 0.000001235 -0.000000953 0.000000756 7 7 0.000002036 -0.000000621 0.000001202 8 7 -0.000000343 0.000000106 -0.000000537 9 7 -0.000002316 -0.000003078 -0.000000957 10 6 0.000001677 -0.000000969 0.000000928 11 6 0.000001882 0.000000033 0.000000980 12 6 0.000000784 0.000000167 0.000000404 13 6 0.000000304 0.000000444 0.000000124 14 6 -0.000000012 0.000000975 -0.000000080 15 6 -0.000000601 0.000001218 -0.000000421 16 6 -0.000000662 0.000000878 -0.000000384 17 6 -0.000000740 0.000000562 -0.000000493 18 6 -0.000001069 -0.000000038 -0.000000010 19 6 -0.000002212 -0.000002457 -0.000001028 20 6 -0.000001080 -0.000000674 -0.000000530 21 6 -0.000001186 -0.000000940 -0.000000412 22 6 -0.000001390 -0.000001580 -0.000000752 23 6 -0.000001720 -0.000001936 -0.000000709 24 6 -0.000001627 -0.000001730 -0.000000524 25 6 -0.000001199 -0.000001147 -0.000000607 26 6 0.000000589 0.000000750 0.000000243 27 6 0.000000435 0.000000442 0.000000220 28 6 0.000000697 0.000000733 0.000000316 29 6 0.000001129 0.000001278 0.000000494 30 6 0.000001312 0.000001530 0.000000603 31 6 0.000001049 0.000001263 0.000000446 32 1 0.000001727 -0.000001593 0.000001072 33 1 0.000002038 0.000000483 0.000001051 34 1 -0.000000282 -0.000000307 -0.000000078 35 1 0.000000275 0.000001414 0.000000019 36 1 -0.000000686 0.000000533 -0.000000488 37 1 -0.000001034 -0.000000590 -0.000000513 38 1 -0.000001596 -0.000001673 -0.000000749 39 1 -0.000001842 -0.000002000 -0.000000808 40 1 -0.000001254 -0.000000902 -0.000000683 41 1 0.000000125 0.000000010 0.000000062 42 1 0.000001337 0.000001466 0.000000582 43 1 0.000001658 0.000001958 0.000000708 44 1 0.000001078 0.000000625 0.000000512 45 1 0.000000614 -0.000000134 0.000000368 46 1 -0.000000850 0.000000740 -0.000000532 47 1 -0.000000843 0.000001580 -0.000000596 48 1 -0.000000395 0.000001428 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000052 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 Trust test= 0.00D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00176 0.00255 0.00351 0.00693 Eigenvalues --- 0.00857 0.01147 0.01384 0.01698 0.01753 Eigenvalues --- 0.01838 0.01882 0.01957 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02240 Eigenvalues --- 0.02246 0.02256 0.02269 0.02282 0.02294 Eigenvalues --- 0.02308 0.02318 0.02325 0.02336 0.02438 Eigenvalues --- 0.02514 0.02620 0.02777 0.03761 0.04627 Eigenvalues --- 0.04917 0.05009 0.05365 0.05494 0.05588 Eigenvalues --- 0.05703 0.05998 0.06483 0.06753 0.07238 Eigenvalues --- 0.07679 0.08188 0.08318 0.09545 0.12793 Eigenvalues --- 0.14865 0.15589 0.15870 0.15922 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16030 0.16126 0.16202 0.16915 0.17279 Eigenvalues --- 0.19141 0.19544 0.21110 0.22047 0.22303 Eigenvalues --- 0.22854 0.23038 0.23123 0.23874 0.24300 Eigenvalues --- 0.24511 0.24673 0.24936 0.25009 0.25034 Eigenvalues --- 0.25685 0.25835 0.25956 0.26424 0.27973 Eigenvalues --- 0.29632 0.29824 0.30632 0.31173 0.32208 Eigenvalues --- 0.33620 0.34614 0.34783 0.34995 0.35048 Eigenvalues --- 0.35133 0.35176 0.35434 0.35859 0.35953 Eigenvalues --- 0.35993 0.36020 0.36034 0.36066 0.36214 Eigenvalues --- 0.36504 0.36520 0.36611 0.37285 0.38560 Eigenvalues --- 0.39256 0.40828 0.41842 0.42665 0.42959 Eigenvalues --- 0.43600 0.44332 0.46150 0.46631 0.47236 Eigenvalues --- 0.47327 0.47647 0.47982 0.48174 0.48353 Eigenvalues --- 0.48866 0.50148 0.51102 0.52304 0.52855 Eigenvalues --- 0.53313 0.53690 0.54964 0.56249 0.61249 Eigenvalues --- 0.64330 0.69636 1.29363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.74678475D-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= 1.43422654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09669 A59 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 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0.00000 -0.00000 -0.00000 3.13941 D85 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 0.00000 0.00000 -0.00001 -0.00001 -3.11947 D88 0.01369 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D89 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D93 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D95 -0.00333 -0.00000 0.00000 0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.102651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900818 8.090813 6.694003 2 9 0 -1.723554 11.016868 3.033719 3 9 0 2.311057 9.211202 -0.086324 4 8 0 1.182460 8.320931 4.470121 5 7 0 1.081559 11.278805 4.989406 6 7 0 2.355185 11.067766 5.378216 7 7 0 2.183489 13.004685 4.225253 8 7 0 -0.474360 7.323305 6.509534 9 7 0 3.564441 4.011072 12.041796 10 6 0 2.971880 12.129487 4.897487 11 6 0 1.001253 12.430679 4.301023 12 6 0 0.044798 10.309812 5.235369 13 6 0 0.064244 9.133166 4.230339 14 6 0 -1.252301 8.309455 4.388240 15 6 0 -1.246163 7.079345 3.480127 16 6 0 -1.420551 7.885675 5.816488 17 6 0 -2.169527 7.368973 8.064566 18 6 0 -0.874069 7.026969 7.792591 19 6 0 2.813733 4.524112 11.323222 20 6 0 0.071473 6.388580 8.713492 21 6 0 -0.191108 6.311890 10.084725 22 6 0 0.701783 5.700129 10.942715 23 6 0 1.886977 5.155152 10.439313 24 6 0 2.163033 5.231992 9.071976 25 6 0 1.260715 5.843423 8.221595 26 6 0 0.183182 9.635526 2.803987 27 6 0 1.216679 9.193178 1.984993 28 6 0 1.305849 9.653675 0.684405 29 6 0 0.399071 10.549148 0.148836 30 6 0 -0.633361 11.001714 0.958266 31 6 0 -0.719149 10.539131 2.255751 32 1 0 4.028242 12.280999 5.043791 33 1 0 0.073664 12.798912 3.895216 34 1 0 1.028586 7.882505 5.322461 35 1 0 -2.084134 8.959745 4.117393 36 1 0 -2.727643 7.220819 8.972567 37 1 0 -1.093742 6.747300 10.489806 38 1 0 0.493820 5.646944 12.001411 39 1 0 3.079556 4.811130 8.684785 40 1 0 1.467226 5.898267 7.163179 41 1 0 1.944536 8.498177 2.371669 42 1 0 0.505960 10.884645 -0.871748 43 1 0 -1.366762 11.708224 0.598886 44 1 0 -0.910026 10.827570 5.197716 45 1 0 0.190160 9.913109 6.237514 46 1 0 -0.388053 6.452615 3.714408 47 1 0 -2.155346 6.497345 3.620384 48 1 0 -1.183304 7.378049 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831710 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655294 4.216188 4.777814 0.000000 5 N 5.378501 3.429575 5.616911 3.004806 0.000000 6 N 6.182161 4.704824 5.771480 3.121703 1.348271 7 N 7.489395 4.542703 5.744257 4.795787 2.185598 8 N 2.551626 5.223426 7.404596 2.810607 4.514162 9 N 9.329670 12.577341 13.255325 9.032108 10.426929 10 C 7.350302 5.172877 5.813041 4.229630 2.074951 11 C 6.307689 3.321068 5.597271 4.117215 1.344296 12 C 3.965882 2.911058 5.887554 2.415683 1.440250 13 C 3.993461 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790716 2.436164 3.824310 15 C 3.753658 3.991399 5.469754 2.901694 5.033059 16 C 1.733004 4.199998 7.108102 2.962738 4.296272 17 C 1.712975 6.230205 9.481902 5.006204 5.942471 18 C 2.538971 6.267997 8.774578 4.116121 5.455313 19 C 8.173562 11.465545 12.345009 8.002617 9.420379 20 C 3.976235 7.543407 9.508927 4.793169 6.229237 21 C 4.690851 8.614052 10.868168 6.119372 7.228568 22 C 6.061820 9.833727 11.685765 6.999580 8.167481 23 C 6.750440 10.111304 11.288066 6.793361 8.237070 24 C 6.282531 9.221220 9.986515 5.628511 7.375697 25 C 4.970177 7.911034 9.025890 4.496413 6.326336 26 C 5.198982 2.365698 3.614112 2.345787 2.878108 27 C 6.351674 3.615334 2.342722 2.633979 3.659863 28 C 7.500256 4.068766 1.341734 4.015355 4.606993 29 C 7.731228 3.612043 2.345440 4.924647 4.942602 30 C 6.820071 2.344409 3.600930 4.776706 4.389512 31 C 5.518335 1.357313 4.053500 3.666055 3.355971 32 H 8.263941 6.222666 6.220166 4.910165 3.112923 33 H 6.232732 2.673546 5.807775 4.648898 2.126929 34 H 4.167102 4.757819 5.715341 0.970761 3.413002 35 H 2.839179 2.352896 6.087050 3.347109 4.019958 36 H 2.445145 7.119557 10.555266 6.063924 6.844183 37 H 4.413465 8.615051 11.380598 6.625256 7.451233 38 H 6.757562 10.685145 12.732621 8.021519 9.012853 39 H 7.105238 9.670346 9.842946 5.803539 7.712239 40 H 4.909907 7.309828 8.015165 3.633586 5.815859 41 H 6.505841 4.498556 2.585435 2.239571 3.915249 42 H 8.755125 4.498987 2.583734 5.963711 5.902525 43 H 7.251858 2.556108 4.497887 5.740971 5.045329 44 H 3.700265 2.319600 6.396023 3.345315 2.052661 45 H 3.617083 3.891643 6.706848 2.577473 2.053654 46 H 4.227963 4.804093 5.416693 2.555037 5.203604 47 H 3.541469 4.577850 6.407298 3.897238 5.934150 48 H 4.646994 3.727063 4.682897 3.259818 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827753 6.675341 0.000000 9 N 9.780722 11.995434 7.608464 0.000000 10 C 1.318584 1.356256 6.129817 10.830556 0.000000 11 C 2.202501 1.316399 5.756754 11.720891 2.080831 12 C 2.435731 3.585620 3.288198 9.919146 3.463119 13 C 3.210718 4.413602 2.959801 9.975274 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135682 10.288750 6.730879 16 C 4.957214 6.459519 1.300712 8.866632 6.176403 17 C 6.431996 8.090137 2.300827 7.744175 7.689406 18 C 5.708356 7.603134 1.376161 6.844833 7.014888 19 C 8.852840 11.076935 6.466733 1.158931 9.957752 20 C 6.183380 8.269083 2.455417 5.378752 7.478788 21 C 7.159133 9.206825 3.726283 4.819548 8.411681 22 C 7.906258 10.033757 4.865296 3.500814 9.112342 23 C 7.796982 10.015869 5.071485 2.586649 8.973863 24 C 6.909200 9.160016 4.230312 3.503487 8.102841 25 C 6.047846 8.252632 2.851612 4.822716 7.313849 26 C 3.659995 4.168028 4.416990 11.331571 4.287123 27 C 4.040327 4.525602 5.179528 11.554458 4.492801 28 C 5.013245 4.953496 6.521648 12.881403 5.162883 29 C 5.607296 5.082419 7.185222 13.935871 5.627300 30 C 5.335890 4.756021 6.661272 13.759914 5.457755 31 C 4.413704 4.287564 5.338177 12.519240 4.809543 32 H 2.093536 2.144024 6.855695 10.843380 1.077154 33 H 3.225135 2.145373 6.092394 12.481123 3.138843 34 H 3.450922 5.364176 1.995168 8.158923 4.689760 35 H 5.073558 5.880967 3.315366 10.917506 6.018230 36 H 7.318026 8.950380 3.339809 7.701491 8.554874 37 H 7.529268 9.441384 4.069151 5.620879 8.761921 38 H 8.758807 10.837895 5.823081 3.479428 9.931258 39 H 7.113621 9.371483 4.865496 3.484929 8.240969 40 H 5.540603 7.723057 2.495544 5.635665 6.798929 41 H 3.976274 4.878677 4.934907 10.782836 4.541102 42 H 6.520370 5.769583 8.253938 14.945231 6.396441 43 H 6.091393 5.237903 7.413478 14.645924 6.122029 44 H 3.279006 3.905809 3.767035 10.645513 4.105402 45 H 2.599800 4.192898 2.687502 8.939211 3.800786 46 H 5.620786 7.057153 2.928870 9.535656 6.701918 47 H 6.657598 7.844541 3.443125 10.479393 7.722724 48 H 5.898792 6.796933 4.135830 11.232214 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368317 2.891606 2.505338 1.499263 2.477733 17 C 7.059672 4.642857 4.775291 3.903996 4.685463 18 C 6.701340 4.261544 4.243364 3.657518 4.328804 19 C 10.728941 8.843262 8.894496 8.885687 9.193809 20 C 7.539319 5.241575 5.256564 4.914259 5.440719 21 C 8.503676 6.289299 6.503740 6.129138 6.732224 22 C 9.460552 7.365772 7.566253 7.320394 7.834982 23 C 9.560147 7.552826 7.595941 7.511337 7.870792 24 C 8.713943 6.707512 6.562433 6.562977 6.804712 25 C 7.670082 5.508596 5.308868 5.204919 5.503950 26 C 3.274635 2.526941 1.516902 2.515737 3.005703 27 C 3.986454 3.631132 2.524537 3.557025 3.573417 28 C 4.569951 4.767812 3.792909 4.697813 4.577772 29 C 4.598200 5.104470 4.333103 5.071075 5.083682 30 C 3.985966 4.385457 3.832047 4.404096 4.703220 31 C 3.274275 3.084531 2.547438 3.131009 3.707689 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681044 4.707067 5.884529 34 H 4.661541 2.620542 1.920114 2.501500 3.035415 35 H 4.647657 2.757699 2.158324 1.090038 2.155042 36 H 7.929100 5.585244 5.825842 4.937390 5.690491 37 H 8.659725 6.449564 6.798104 6.300364 7.019194 38 H 10.274849 8.229416 8.528062 8.252168 8.814284 39 H 9.032953 7.165453 6.900304 7.033034 7.137584 40 H 7.147130 5.020107 4.586336 4.572739 4.724648 41 H 4.480710 3.884817 2.719075 3.784434 3.663649 42 H 5.421540 6.151421 5.412401 6.114782 6.040617 43 H 4.453678 5.044307 4.676126 5.091555 5.453679 44 H 2.650849 1.086822 2.180831 2.667079 4.136700 45 H 3.278114 1.087565 2.157062 2.841165 4.206712 46 H 6.165350 4.168771 2.766968 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165372 1.088582 48 H 5.812256 4.236027 2.803395 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222837 1.367169 0.000000 19 C 7.717085 6.598860 5.685906 0.000000 20 C 3.586093 2.530683 1.466167 4.219825 0.000000 21 C 4.712343 3.018709 2.496327 3.709326 1.398253 22 C 5.963147 4.394679 3.763920 2.447066 2.416752 23 C 6.306030 5.195734 4.258193 1.427720 2.792107 24 C 5.521079 4.934839 3.752699 2.447982 2.416781 25 C 4.140595 3.757463 2.478332 3.711137 1.397661 26 C 3.835244 6.192430 5.727872 10.277340 6.743692 27 C 4.831656 7.194117 6.541551 10.561879 7.379022 28 C 6.074319 8.471415 7.885299 11.906744 8.755042 29 C 6.521303 8.908984 8.511970 12.922792 9.527380 30 C 5.825091 8.127491 7.909775 12.699373 9.051039 31 C 4.495736 6.774646 6.558650 11.440312 7.717161 32 H 7.043102 8.465544 7.693724 10.053635 7.990202 33 H 5.483052 7.204140 7.028731 11.452317 8.019236 34 H 2.498469 4.243912 3.233200 7.104554 3.827136 35 H 2.116812 4.256527 4.325156 9.776908 5.690489 36 H 3.480137 1.076062 2.205824 6.595806 2.931688 37 H 4.821059 2.724992 2.720559 4.572254 2.154460 38 H 6.850548 5.055448 4.635704 2.665087 3.396883 39 H 6.158808 5.871976 4.619209 2.667282 3.396724 40 H 3.755346 4.025103 2.674283 4.583377 2.142896 41 H 4.854457 7.114049 6.284535 9.832548 6.941000 42 H 7.578771 9.968745 9.584201 13.946307 10.596235 43 H 6.468241 8.672365 8.596877 13.568323 9.808871 44 H 3.049305 4.665519 4.602091 9.545774 5.747056 45 H 2.623384 3.921590 3.446832 7.860588 4.308927 46 H 2.745625 4.789284 4.147008 8.477300 5.020568 47 H 2.700047 4.528872 4.396531 9.376519 5.559703 48 H 3.427316 5.715025 5.377695 10.154638 6.478378 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781623 2.405035 1.382451 0.000000 26 C 8.012227 9.055119 9.015258 7.911928 6.700120 27 C 8.711449 9.628462 9.393109 8.173855 7.079408 28 C 10.088331 11.010374 10.757911 9.520367 8.445667 29 C 10.817789 11.836910 11.713367 10.535945 9.383801 30 C 10.270456 11.383260 11.420361 10.341266 9.107768 31 C 8.912981 10.044816 10.136558 9.106790 7.846072 32 H 8.879425 9.443012 9.190994 8.330293 7.694156 33 H 8.970038 10.022699 10.224499 9.403328 8.276804 34 H 5.160780 6.037948 5.861525 4.729805 3.552003 35 H 6.797333 8.060487 8.379221 7.515482 6.143612 36 H 2.914971 4.237328 5.264318 5.280533 4.285812 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397064 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385479 2.138125 1.079769 41 H 8.296509 9.101447 8.733041 7.457199 6.460415 42 H 11.892867 12.903452 12.754388 11.557509 10.424609 43 H 10.976507 12.139641 12.262283 11.233623 9.970217 44 H 6.692613 7.867248 8.214250 7.467535 6.220747 45 H 5.283481 6.336392 6.570575 5.817152 4.652420 46 H 6.374914 7.348632 7.216892 6.058176 4.837798 47 H 6.758722 7.900333 8.039879 7.068901 5.767862 48 H 7.786851 8.873855 8.856204 7.736225 6.466040 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176846 5.176464 5.772218 6.334886 6.329188 33 H 3.348101 4.237540 4.660482 4.382087 3.515036 34 H 3.182844 3.590534 4.972472 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031682 36 H 7.235682 8.262812 9.533177 9.935409 9.105504 37 H 8.309284 9.146158 10.504806 11.118372 10.448074 38 H 10.029850 10.650208 12.032785 12.826695 12.324575 39 H 8.139260 8.219481 9.518527 10.628841 10.573938 40 H 5.883742 6.142704 7.490236 8.483669 8.304129 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163149 5.223260 4.252035 45 H 3.444737 4.433506 5.670017 6.125373 5.452862 46 H 3.359479 3.616176 4.721970 5.487663 5.324546 47 H 3.997924 4.616554 5.528315 5.915556 5.449096 48 H 2.664474 3.042593 3.799992 4.217538 3.951578 31 32 33 34 35 31 C 0.000000 32 H 5.774513 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797026 7.017841 4.409609 3.507373 0.000000 36 H 7.756343 9.310354 8.046238 5.279239 5.197181 37 H 9.072925 9.301378 9.026266 5.700388 6.817877 38 H 10.971904 10.242622 10.818391 7.063433 8.931867 39 H 9.411303 8.363958 9.786726 4.994501 8.045855 40 H 7.099345 7.196518 7.761475 2.741869 5.591209 41 H 3.357700 5.078564 4.931296 3.150427 4.414837 42 H 3.376614 7.024947 5.155117 6.903202 5.941831 43 H 2.128704 7.013652 3.759018 6.533450 4.522018 44 H 2.962228 5.150014 2.559364 3.528057 2.456501 45 H 4.131972 4.665057 3.718574 2.379839 3.252112 46 H 4.351657 7.432428 6.365639 2.576293 3.053653 47 H 4.501213 8.585657 6.689825 3.866931 2.513067 48 H 3.200017 7.615998 5.753009 3.671881 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.279445 0.000000 38 H 4.693485 2.452771 0.000000 39 H 6.293884 4.941991 4.287730 0.000000 40 H 4.756045 4.283208 4.941576 2.469162 0.000000 41 H 8.187354 8.843125 10.147218 7.398514 5.472286 42 H 10.990466 12.196786 13.897909 11.611989 9.505158 43 H 9.597257 11.068677 13.046780 11.520477 9.212872 44 H 5.528281 6.684952 8.666022 8.017105 5.814843 45 H 4.821049 5.454607 7.177387 6.353576 4.313549 46 H 5.806209 6.818421 8.372648 6.278808 3.955171 47 H 5.431095 6.955461 8.830791 7.476341 5.102285 48 H 6.719058 8.079676 9.865101 7.988571 5.618543 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643398 6.232709 4.704614 0.000000 45 H 4.474889 7.182285 6.118870 1.768567 0.000000 46 H 3.380568 6.440107 6.187550 4.648967 4.321506 47 H 4.729868 6.819839 6.074914 4.773850 4.900838 48 H 3.322968 5.107475 4.707062 4.427741 4.771778 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392844 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245525437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847254708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000024 -0.000026 0.000033 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2587 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2007 995. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000448 0.000001314 -0.000000271 2 9 0.000001193 0.000001521 0.000000556 3 9 0.000000510 0.000000464 0.000000263 4 8 0.000000039 -0.000000180 0.000000093 5 7 0.000001092 -0.000000200 0.000000845 6 7 0.000001208 -0.000000838 0.000000698 7 7 0.000002248 -0.000000509 0.000001192 8 7 -0.000000729 0.000000064 -0.000000182 9 7 -0.000002413 -0.000003026 -0.000001046 10 6 0.000001644 -0.000001017 0.000000938 11 6 0.000001793 -0.000000248 0.000000961 12 6 0.000000930 0.000000117 0.000000376 13 6 0.000000223 0.000000600 0.000000193 14 6 0.000000074 0.000000972 -0.000000175 15 6 -0.000000580 0.000001190 -0.000000342 16 6 -0.000000211 0.000000529 0.000000054 17 6 -0.000000555 0.000000501 -0.000000408 18 6 -0.000000519 -0.000000007 -0.000000756 19 6 -0.000001721 -0.000002794 -0.000000584 20 6 -0.000001102 -0.000000662 -0.000000509 21 6 -0.000001225 -0.000000831 -0.000000740 22 6 -0.000001663 -0.000001394 -0.000000655 23 6 -0.000001801 -0.000001885 -0.000000738 24 6 -0.000001755 -0.000001643 -0.000001045 25 6 -0.000001416 -0.000001089 -0.000000682 26 6 0.000000724 0.000000589 0.000000247 27 6 0.000000485 0.000000381 0.000000229 28 6 0.000000655 0.000000787 0.000000270 29 6 0.000001226 0.000001216 0.000000472 30 6 0.000001309 0.000001522 0.000000578 31 6 0.000000972 0.000001365 0.000000404 32 1 0.000001742 -0.000001574 0.000001077 33 1 0.000001994 0.000000582 0.000000998 34 1 -0.000000298 -0.000000271 -0.000000234 35 1 0.000000181 0.000001456 -0.000000020 36 1 -0.000000753 0.000000491 -0.000000366 37 1 -0.000001011 -0.000000534 -0.000000485 38 1 -0.000001558 -0.000001678 -0.000000603 39 1 -0.000001764 -0.000002087 -0.000000775 40 1 -0.000001300 -0.000000951 -0.000000486 41 1 0.000000099 0.000000062 0.000000085 42 1 0.000001343 0.000001463 0.000000596 43 1 0.000001628 0.000001973 0.000000715 44 1 0.000001020 0.000000657 0.000000506 45 1 0.000000610 -0.000000157 0.000000279 46 1 -0.000000906 0.000000774 -0.000000553 47 1 -0.000000859 0.000001579 -0.000000603 48 1 -0.000000356 0.000001403 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003026 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000068 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 DE= -1.18D-11 DEPred=-3.10D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00213 0.00252 0.00343 0.00682 Eigenvalues --- 0.00848 0.01143 0.01374 0.01698 0.01744 Eigenvalues --- 0.01833 0.01874 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02240 Eigenvalues --- 0.02245 0.02256 0.02269 0.02282 0.02293 Eigenvalues --- 0.02309 0.02318 0.02324 0.02335 0.02438 Eigenvalues --- 0.02514 0.02620 0.02773 0.03756 0.04629 Eigenvalues --- 0.04836 0.05009 0.05364 0.05476 0.05584 Eigenvalues --- 0.05703 0.06001 0.06472 0.06748 0.07180 Eigenvalues --- 0.07684 0.08177 0.08308 0.09541 0.12781 Eigenvalues --- 0.14737 0.15566 0.15865 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16031 0.16128 0.16192 0.16891 0.17275 Eigenvalues --- 0.19105 0.19564 0.21013 0.22047 0.22288 Eigenvalues --- 0.22861 0.22976 0.23132 0.23837 0.24297 Eigenvalues --- 0.24473 0.24652 0.24909 0.25007 0.25029 Eigenvalues --- 0.25639 0.25793 0.25946 0.26469 0.27976 Eigenvalues --- 0.29606 0.29821 0.30629 0.31177 0.32200 Eigenvalues --- 0.33641 0.34602 0.34782 0.34993 0.35046 Eigenvalues --- 0.35133 0.35172 0.35434 0.35857 0.35953 Eigenvalues --- 0.35992 0.36028 0.36034 0.36053 0.36211 Eigenvalues --- 0.36505 0.36521 0.36615 0.37282 0.38531 Eigenvalues --- 0.39244 0.40835 0.41878 0.42796 0.42979 Eigenvalues --- 0.43562 0.44265 0.46147 0.46461 0.47174 Eigenvalues --- 0.47275 0.47629 0.47965 0.48197 0.48346 Eigenvalues --- 0.48858 0.50141 0.50992 0.52175 0.52857 Eigenvalues --- 0.53256 0.53681 0.54968 0.56249 0.61252 Eigenvalues --- 0.64357 0.69502 1.29322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.63713229D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42010 0.57990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64230 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 -0.00000 0.00000 0.00000 1.78457 A8 1.95907 -0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88238 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 0.00000 -0.00000 1.91789 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91629 -0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 -0.00000 -0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 0.00000 2.08524 A47 2.20813 -0.00000 -0.00000 0.00000 -0.00000 2.20813 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09698 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 -0.00000 0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 -0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A60 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 0.00000 2.10085 A63 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 -0.00000 -0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 -0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A82 2.05654 0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 -0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13456 0.00000 0.00001 -0.00000 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11532 0.00000 0.00001 -0.00000 0.00001 -3.11532 D5 1.20133 -0.00000 0.00001 0.00000 0.00001 1.20135 D6 -0.89674 0.00000 0.00001 0.00000 0.00001 -0.89672 D7 -2.97704 0.00000 0.00001 0.00000 0.00001 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07665 -0.00000 -0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37885 -0.00000 -0.00001 -0.00000 -0.00001 -1.37886 D15 2.76645 -0.00000 -0.00001 -0.00000 -0.00001 2.76644 D16 0.71757 -0.00000 -0.00001 -0.00000 -0.00001 0.71756 D17 1.67710 -0.00000 -0.00001 -0.00000 -0.00001 1.67709 D18 -0.46079 -0.00000 -0.00001 -0.00000 -0.00001 -0.46080 D19 -2.50967 -0.00000 -0.00001 -0.00001 -0.00001 -2.50968 D20 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 -0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 -0.00000 0.00000 -3.13556 D24 0.00631 0.00000 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-0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.634511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900801 8.090845 6.694012 2 9 0 -1.723568 11.016851 3.033705 3 9 0 2.311079 9.211218 -0.086312 4 8 0 1.182468 8.320950 4.470131 5 7 0 1.081536 11.278822 4.989411 6 7 0 2.355159 11.067799 5.378243 7 7 0 2.183463 13.004702 4.225255 8 7 0 -0.474357 7.323295 6.509529 9 7 0 3.564424 4.011022 12.041781 10 6 0 2.971852 12.129519 4.897510 11 6 0 1.001231 12.430686 4.301013 12 6 0 0.044781 10.309820 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252293 8.309448 4.388237 15 6 0 -1.246136 7.079333 3.480132 16 6 0 -1.420545 7.885675 5.816487 17 6 0 -2.169511 7.369004 8.064575 18 6 0 -0.874060 7.026977 7.792592 19 6 0 2.813722 4.524073 11.323210 20 6 0 0.071478 6.388579 8.713490 21 6 0 -0.191072 6.311946 10.084732 22 6 0 0.701814 5.700172 10.942719 23 6 0 1.886971 5.155127 10.439305 24 6 0 2.162996 5.231912 9.071958 25 6 0 1.260684 5.843354 8.221580 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216690 9.193190 1.985000 28 6 0 1.305862 9.653683 0.684411 29 6 0 0.399077 10.549143 0.148834 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719154 10.539121 2.255743 32 1 0 4.028210 12.281043 5.043830 33 1 0 0.073645 12.798906 3.895186 34 1 0 1.028591 7.882517 5.322466 35 1 0 -2.084132 8.959728 4.117382 36 1 0 -2.727621 7.220862 8.972582 37 1 0 -1.093676 6.747411 10.489821 38 1 0 0.493876 5.647031 12.001422 39 1 0 3.079491 4.810996 8.684757 40 1 0 1.467170 5.898157 7.163156 41 1 0 1.944554 8.498198 2.371683 42 1 0 0.505967 10.884638 -0.871751 43 1 0 -1.366772 11.708201 0.598871 44 1 0 -0.910048 10.827571 5.197706 45 1 0 0.190139 9.913120 6.237514 46 1 0 -0.388023 6.452610 3.714425 47 1 0 -2.155316 6.497327 3.620383 48 1 0 -1.183267 7.378031 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831691 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378464 3.429581 5.616914 3.004803 0.000000 6 N 6.182120 4.704835 5.771498 3.121706 1.348271 7 N 7.489358 4.542712 5.744250 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329669 12.577358 13.255321 9.032114 10.426963 10 C 7.350262 5.172888 5.813053 4.229627 2.074952 11 C 6.307655 3.321073 5.597258 4.117205 1.344296 12 C 3.965848 2.911060 5.887555 2.415682 1.440250 13 C 3.993447 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753678 3.991401 5.469756 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230193 9.481899 5.006195 5.942442 18 C 2.538971 6.267996 8.774574 4.116117 5.455306 19 C 8.173561 11.465559 12.345006 8.002622 9.420409 20 C 3.976235 7.543411 9.508923 4.793167 6.229242 21 C 4.690852 8.614038 10.868149 6.119351 7.228533 22 C 6.061820 9.833720 11.685747 6.999564 8.167459 23 C 6.750438 10.111316 11.288062 6.793364 8.237093 24 C 6.282529 9.221247 9.986526 5.628535 7.375762 25 C 4.970175 7.911060 9.025902 4.496440 6.326398 26 C 5.198972 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389519 31 C 5.518322 1.357313 4.053500 3.666055 3.355977 32 H 8.263900 6.222679 6.220186 4.910164 3.112923 33 H 6.232704 2.673546 5.807749 4.648886 2.126930 34 H 4.167093 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087049 3.347110 4.019961 36 H 2.445146 7.119544 10.555263 6.063914 6.844149 37 H 4.413466 8.615019 11.380566 6.625219 7.451157 38 H 6.757563 10.685129 12.732595 8.021493 9.012808 39 H 7.105235 9.670388 9.842970 5.803581 7.712339 40 H 4.909903 7.309870 8.015194 3.633644 5.815963 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251845 2.556107 4.497887 5.740971 5.045337 44 H 3.700230 2.319600 6.396022 3.345315 2.052662 45 H 3.617042 3.891644 6.706849 2.577473 2.053653 46 H 4.227979 4.804097 5.416703 2.555039 5.203605 47 H 3.541503 4.577848 6.407299 3.897239 5.934151 48 H 4.647014 3.727068 4.682895 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675350 0.000000 9 N 9.780754 11.995475 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830593 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435732 3.585620 3.288210 9.919174 3.463119 13 C 3.210723 4.413598 2.959806 9.975284 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699123 6.886752 3.135667 10.288725 6.730881 16 C 4.957208 6.459515 1.300712 8.866631 6.176397 17 C 6.431959 8.090108 2.300827 7.744173 7.689370 18 C 5.708343 7.603127 1.376161 6.844832 7.014875 19 C 8.852867 11.076970 6.466732 1.158931 9.957782 20 C 6.183378 8.269088 2.455417 5.378752 7.478788 21 C 7.159083 9.206784 3.726278 4.819548 8.411630 22 C 7.906222 10.033731 4.865293 3.500815 9.112306 23 C 7.797002 10.015895 5.071485 2.586650 8.973885 24 C 6.909271 9.160088 4.230314 3.503487 8.102916 25 C 6.047914 8.252699 2.851615 4.822716 7.313919 26 C 3.660008 4.168026 4.416993 11.331579 4.287131 27 C 4.040342 4.525595 5.179528 11.554460 4.492810 28 C 5.013263 4.953492 6.521647 12.881404 5.162896 29 C 5.607315 5.082422 7.185223 13.935876 5.627316 30 C 5.335908 4.756028 6.661274 13.759924 5.457772 31 C 4.413718 4.287569 5.338180 12.519252 4.809556 32 H 2.093536 2.144024 6.855701 10.843415 1.077154 33 H 3.225135 2.145373 6.092406 12.481164 3.138842 34 H 3.450929 5.364176 1.995169 8.158928 4.689763 35 H 5.073562 5.880970 3.315367 10.917508 6.018235 36 H 7.317981 8.950344 3.339809 7.701486 8.554830 37 H 7.529172 9.441298 4.069143 5.620881 8.761823 38 H 8.758744 10.837842 5.823077 3.479428 9.931193 39 H 7.113738 9.371598 4.865500 3.484929 8.241092 40 H 5.540725 7.723168 2.495550 5.635666 6.799051 41 H 3.976286 4.878666 4.934906 10.782835 4.541106 42 H 6.520389 5.769586 8.253938 14.945235 6.396459 43 H 6.091410 5.237913 7.413480 14.645936 6.122047 44 H 3.279005 3.905812 3.767049 10.645544 4.105402 45 H 2.599796 4.192899 2.687516 8.939244 3.800784 46 H 5.620792 7.057152 2.928848 9.535620 6.701921 47 H 6.657602 7.844540 3.443111 10.479365 7.722726 48 H 5.898798 6.796931 4.135816 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059648 4.642834 4.775281 3.903996 4.685472 18 C 6.701337 4.261541 4.243361 3.657516 4.328798 19 C 10.728975 8.843287 8.894505 8.885684 9.193784 20 C 7.539327 5.241582 5.256565 4.914257 5.440706 21 C 8.503645 6.289274 6.503722 6.129132 6.732220 22 C 9.460535 7.365759 7.566241 7.320388 7.834973 23 C 9.560174 7.552847 7.595947 7.511334 7.870770 24 C 8.714010 6.707564 6.562458 6.562977 6.804680 25 C 7.670144 5.508648 5.308895 5.204920 5.503919 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986442 3.631132 2.524537 3.557025 3.573419 28 C 4.569940 4.767813 3.792909 4.697813 4.577775 29 C 4.598193 5.104471 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404095 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661540 2.620548 1.920115 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929071 5.585217 5.825830 4.937391 5.690504 37 H 8.659653 6.449506 6.798068 6.300353 7.019199 38 H 10.274809 8.229386 8.528041 8.252161 8.814279 39 H 9.033053 7.165530 6.900344 7.033036 7.137543 40 H 7.147230 5.020192 4.586386 4.572743 4.724603 41 H 4.480696 3.884817 2.719075 3.784435 3.663651 42 H 5.421534 6.151422 5.412401 6.114782 6.040620 43 H 4.453681 5.044308 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018712 2.496326 3.709327 1.398252 22 C 5.963144 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727869 10.277347 6.743692 27 C 4.831656 7.194112 6.541547 10.561880 7.379019 28 C 6.074319 8.471410 7.885295 11.906745 8.755039 29 C 6.521302 8.908978 8.511967 12.922796 9.527379 30 C 5.825089 8.127483 7.909772 12.699382 9.051040 31 C 4.495734 6.774637 6.558647 11.440322 7.717162 32 H 7.043095 8.465504 7.693709 10.053665 7.990198 33 H 5.483051 7.204123 7.028733 11.452354 8.019249 34 H 2.498467 4.243903 3.233195 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595802 2.931686 37 H 4.821052 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055451 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755349 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832546 6.940996 42 H 7.578770 9.968740 9.584198 13.946310 10.596233 43 H 6.468239 8.672356 8.596875 13.568333 9.808873 44 H 3.049303 4.665498 4.602092 9.545802 5.747067 45 H 2.623376 3.921559 3.446827 7.860618 4.308936 46 H 2.745622 4.789288 4.146996 8.477265 5.020546 47 H 2.700051 4.528893 4.396530 9.376492 5.559692 48 H 3.427316 5.715034 5.377689 10.154611 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012210 9.055106 9.015263 7.911950 6.700142 27 C 8.711430 9.628447 9.393109 8.173872 7.079425 28 C 10.088312 11.010358 10.757910 9.520382 8.445683 29 C 10.817772 11.836896 11.713370 10.535962 9.383818 30 C 10.270441 11.383249 11.420366 10.341287 9.107788 31 C 8.912965 10.044806 10.136566 9.106813 7.846095 32 H 8.879367 9.442969 9.191014 8.330371 7.694227 33 H 8.970017 10.022691 10.224529 9.403391 8.276862 34 H 5.160760 6.037934 5.861528 4.729828 3.552029 35 H 6.797330 8.060485 8.379222 7.515486 6.143617 36 H 2.914976 4.237330 5.264314 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296489 9.101429 8.733039 7.457213 6.460431 42 H 11.892850 12.903438 12.754389 11.557525 10.424625 43 H 10.976493 12.139631 12.262290 11.233645 9.970238 44 H 6.692594 7.867241 8.214274 7.467585 6.220796 45 H 5.283452 6.336379 6.570600 5.817212 4.652481 46 H 6.374902 7.348614 7.216860 6.058131 4.837755 47 H 6.758729 7.900332 8.039856 7.068859 5.767820 48 H 7.786844 8.873843 8.856179 7.736192 6.466010 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772238 6.334909 6.329210 33 H 3.348085 4.237518 4.660458 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235673 8.262806 9.533172 9.935403 9.105495 37 H 8.309250 9.146125 10.504773 11.118340 10.448041 38 H 10.029828 10.650184 12.032760 12.826673 12.324555 39 H 8.139297 8.219513 9.518556 10.628873 10.573973 40 H 5.883784 6.142742 7.490269 8.483703 8.304166 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616185 4.721980 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042590 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756334 9.310305 8.046218 5.279229 5.197182 37 H 9.072892 9.301269 9.026208 5.700354 6.817869 38 H 10.971885 10.242545 10.818363 7.063411 8.931863 39 H 9.411341 8.364091 9.786818 4.994540 8.045862 40 H 7.099385 7.196645 7.761564 2.741929 5.591217 41 H 3.357700 5.078573 4.931273 3.150425 4.414837 42 H 3.376614 7.024972 5.155096 6.903201 5.941829 43 H 2.128704 7.013675 3.759007 6.533450 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379845 3.252111 46 H 4.351663 7.432433 6.365633 2.576281 3.053653 47 H 4.501212 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753000 3.671867 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843091 10.147192 7.398544 5.472324 42 H 10.990461 12.196754 13.897887 11.612019 9.505190 43 H 9.597247 11.068646 13.046761 11.520514 9.212908 44 H 5.528256 6.684901 8.666000 8.017176 5.814918 45 H 4.821014 5.454540 7.177354 6.353662 4.313647 46 H 5.806215 6.818419 8.372635 6.278754 3.955111 47 H 5.431120 6.955487 8.830801 7.476283 5.102220 48 H 6.719071 8.079677 9.865093 7.988530 5.618502 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440116 6.187557 4.648969 4.321502 47 H 4.729870 6.819838 6.074911 4.773851 4.900835 48 H 3.322963 5.107477 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245606301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847335540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000005 0.000016 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2686 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3213 2678. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000427 0.000001241 -0.000000286 2 9 0.000001213 0.000001538 0.000000531 3 9 0.000000514 0.000000467 0.000000272 4 8 -0.000000075 -0.000000149 0.000000036 5 7 0.000001374 -0.000000284 0.000000773 6 7 0.000001092 -0.000000869 0.000000642 7 7 0.000002159 -0.000000491 0.000001151 8 7 -0.000000750 0.000000131 -0.000000186 9 7 -0.000002333 -0.000003058 -0.000000983 10 6 0.000001636 -0.000001111 0.000001024 11 6 0.000001790 -0.000000045 0.000000995 12 6 0.000000896 0.000000218 0.000000431 13 6 0.000000342 0.000000363 0.000000144 14 6 -0.000000088 0.000001013 -0.000000146 15 6 -0.000000575 0.000001196 -0.000000406 16 6 -0.000000048 0.000000572 -0.000000080 17 6 -0.000000594 0.000000466 -0.000000313 18 6 -0.000000537 -0.000000002 -0.000000741 19 6 -0.000001919 -0.000002668 -0.000000729 20 6 -0.000001121 -0.000000682 -0.000000522 21 6 -0.000001234 -0.000000858 -0.000000675 22 6 -0.000001630 -0.000001458 -0.000000612 23 6 -0.000001746 -0.000001914 -0.000000796 24 6 -0.000001646 -0.000001682 -0.000000893 25 6 -0.000001433 -0.000001034 -0.000000658 26 6 0.000000644 0.000000690 0.000000284 27 6 0.000000460 0.000000445 0.000000182 28 6 0.000000748 0.000000701 0.000000307 29 6 0.000001145 0.000001265 0.000000499 30 6 0.000001309 0.000001556 0.000000530 31 6 0.000001032 0.000001271 0.000000453 32 1 0.000001726 -0.000001575 0.000001066 33 1 0.000001967 0.000000526 0.000001018 34 1 -0.000000289 -0.000000260 -0.000000173 35 1 0.000000241 0.000001435 -0.000000006 36 1 -0.000000772 0.000000529 -0.000000401 37 1 -0.000001007 -0.000000585 -0.000000484 38 1 -0.000001575 -0.000001685 -0.000000642 39 1 -0.000001790 -0.000002049 -0.000000782 40 1 -0.000001272 -0.000000936 -0.000000513 41 1 0.000000102 0.000000029 0.000000059 42 1 0.000001336 0.000001470 0.000000580 43 1 0.000001647 0.000001967 0.000000708 44 1 0.000001017 0.000000643 0.000000511 45 1 0.000000586 -0.000000119 0.000000314 46 1 -0.000000881 0.000000761 -0.000000537 47 1 -0.000000839 0.000001591 -0.000000601 48 1 -0.000000396 0.000001430 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000036 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 DE= -1.91D-11 DEPred=-3.63D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00171 0.00253 0.00350 0.00689 Eigenvalues --- 0.00856 0.01143 0.01379 0.01698 0.01752 Eigenvalues --- 0.01838 0.01881 0.01956 0.02113 0.02125 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02240 Eigenvalues --- 0.02246 0.02256 0.02269 0.02282 0.02294 Eigenvalues --- 0.02309 0.02318 0.02324 0.02336 0.02439 Eigenvalues --- 0.02515 0.02621 0.02778 0.03759 0.04627 Eigenvalues --- 0.04900 0.05007 0.05360 0.05491 0.05587 Eigenvalues --- 0.05703 0.05998 0.06481 0.06753 0.07232 Eigenvalues --- 0.07683 0.08185 0.08323 0.09547 0.12790 Eigenvalues --- 0.14852 0.15591 0.15871 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16031 0.16131 0.16201 0.16922 0.17268 Eigenvalues --- 0.19126 0.19545 0.21031 0.22049 0.22306 Eigenvalues --- 0.22855 0.23032 0.23135 0.23836 0.24302 Eigenvalues --- 0.24460 0.24653 0.24925 0.25008 0.25029 Eigenvalues --- 0.25717 0.25816 0.25965 0.26451 0.27994 Eigenvalues --- 0.29643 0.29841 0.30634 0.31145 0.32210 Eigenvalues --- 0.33658 0.34592 0.34794 0.34992 0.35046 Eigenvalues --- 0.35136 0.35171 0.35434 0.35860 0.35953 Eigenvalues --- 0.35993 0.36033 0.36037 0.36051 0.36213 Eigenvalues --- 0.36505 0.36521 0.36614 0.37304 0.38581 Eigenvalues --- 0.39250 0.40834 0.41916 0.42851 0.43011 Eigenvalues --- 0.43582 0.44275 0.46148 0.46526 0.47215 Eigenvalues --- 0.47276 0.47626 0.48007 0.48221 0.48353 Eigenvalues --- 0.48865 0.50211 0.51048 0.52247 0.52852 Eigenvalues --- 0.53238 0.53680 0.54985 0.56247 0.61257 Eigenvalues --- 0.64453 0.69607 1.29379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.53176085D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84778 0.15222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.728661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090835 6.694009 2 9 0 -1.723566 11.016854 3.033708 3 9 0 2.311075 9.211218 -0.086314 4 8 0 1.182466 8.320945 4.470128 5 7 0 1.081541 11.278817 4.989411 6 7 0 2.355164 11.067790 5.378238 7 7 0 2.183469 13.004697 4.225256 8 7 0 -0.474357 7.323296 6.509529 9 7 0 3.564429 4.011037 12.041786 10 6 0 2.971858 12.129510 4.897507 11 6 0 1.001235 12.430684 4.301017 12 6 0 0.044784 10.309817 5.235368 13 6 0 0.064244 9.133171 4.230340 14 6 0 -1.252295 8.309448 4.388237 15 6 0 -1.246142 7.079335 3.480129 16 6 0 -1.420547 7.885673 5.816486 17 6 0 -2.169514 7.368995 8.064572 18 6 0 -0.874062 7.026973 7.792590 19 6 0 2.813725 4.524084 11.323214 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191078 6.311939 10.084730 22 6 0 0.701810 5.700170 10.942718 23 6 0 1.886972 5.155134 10.439307 24 6 0 2.163002 5.231925 9.071961 25 6 0 1.260689 5.843364 8.221582 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216688 9.193188 1.984999 28 6 0 1.305860 9.653683 0.684410 29 6 0 0.399076 10.549146 0.148835 30 6 0 -0.633364 11.001704 0.958260 31 6 0 -0.719154 10.539124 2.255745 32 1 0 4.028217 12.281031 5.043823 33 1 0 0.073650 12.798907 3.895194 34 1 0 1.028590 7.882513 5.322464 35 1 0 -2.084133 8.959731 4.117383 36 1 0 -2.727626 7.220849 8.972577 37 1 0 -1.093685 6.747397 10.489817 38 1 0 0.493868 5.647024 12.001421 39 1 0 3.079501 4.811017 8.684762 40 1 0 1.467178 5.898172 7.163159 41 1 0 1.944550 8.498195 2.371680 42 1 0 0.505966 10.884642 -0.871749 43 1 0 -1.366770 11.708207 0.598875 44 1 0 -0.910044 10.827570 5.197708 45 1 0 0.190143 9.913116 6.237514 46 1 0 -0.388030 6.452610 3.714421 47 1 0 -2.155323 6.497331 3.620381 48 1 0 -1.183274 7.378035 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831695 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378472 3.429581 5.616913 3.004803 0.000000 6 N 6.182129 4.704833 5.771493 3.121704 1.348271 7 N 7.489367 4.542711 5.744250 4.795779 2.185598 8 N 2.551627 5.223430 7.404595 2.810609 4.514169 9 N 9.329669 12.577354 13.255323 9.032113 10.426953 10 C 7.350271 5.172887 5.813049 4.229627 2.074951 11 C 6.307663 3.321073 5.597259 4.117207 1.344296 12 C 3.965856 2.911060 5.887554 2.415682 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824311 15 C 3.753674 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481899 5.006197 5.942448 18 C 2.538971 6.267995 8.774574 4.116118 5.455306 19 C 8.173561 11.465556 12.345007 8.002621 9.420400 20 C 3.976234 7.543409 9.508923 4.793167 6.229239 21 C 4.690851 8.614038 10.868152 6.119353 7.228534 22 C 6.061819 9.833719 11.685750 6.999566 8.167458 23 C 6.750438 10.111312 11.288063 6.793364 8.237085 24 C 6.282529 9.221242 9.986526 5.628531 7.375749 25 C 4.970175 7.911056 9.025901 4.496436 6.326387 26 C 5.198974 2.365698 3.614112 2.345787 2.878111 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606996 29 C 7.731223 3.612043 2.345440 4.924647 4.942606 30 C 6.820064 2.344410 3.600930 4.776706 4.389518 31 C 5.518325 1.357313 4.053500 3.666055 3.355977 32 H 8.263909 6.222677 6.220180 4.910163 3.112923 33 H 6.232711 2.673548 5.807753 4.648888 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445146 7.119547 10.555264 6.063916 6.844156 37 H 4.413465 8.615020 11.380570 6.625223 7.451164 38 H 6.757562 10.685128 12.732598 8.021496 9.012810 39 H 7.105236 9.670381 9.842968 5.803575 7.712321 40 H 4.909904 7.309865 8.015192 3.633636 5.815947 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902530 43 H 7.251848 2.556108 4.497887 5.740971 5.045335 44 H 3.700238 2.319600 6.396022 3.345315 2.052662 45 H 3.617050 3.891644 6.706849 2.577473 2.053653 46 H 4.227974 4.804097 5.416703 2.555039 5.203605 47 H 3.541496 4.577848 6.407299 3.897239 5.934151 48 H 4.647010 3.727067 4.682896 3.259813 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675347 0.000000 9 N 9.780744 11.995462 7.608464 0.000000 10 C 1.318584 1.356256 6.129822 10.830581 0.000000 11 C 2.202501 1.316399 5.756762 11.720918 2.080831 12 C 2.435731 3.585620 3.288207 9.919166 3.463119 13 C 3.210722 4.413599 2.959804 9.975281 4.228165 14 C 4.647829 5.820343 2.465272 10.012691 5.718015 15 C 5.699122 6.886752 3.135670 10.288732 6.730881 16 C 4.957209 6.459516 1.300712 8.866631 6.176398 17 C 6.431966 8.090114 2.300827 7.744173 7.689377 18 C 5.708344 7.603127 1.376160 6.844833 7.014876 19 C 8.852858 11.076959 6.466733 1.158931 9.957772 20 C 6.183376 8.269085 2.455417 5.378752 7.478785 21 C 7.159087 9.206786 3.726278 4.819549 8.411633 22 C 7.906223 10.033729 4.865293 3.500815 9.112306 23 C 7.796994 10.015886 5.071485 2.586650 8.973876 24 C 6.909257 9.160074 4.230314 3.503488 8.102901 25 C 6.047901 8.252686 2.851615 4.822717 7.313905 26 C 3.660005 4.168026 4.416992 11.331577 4.287129 27 C 4.040338 4.525596 5.179528 11.554460 4.492807 28 C 5.013258 4.953492 6.521647 12.881404 5.162892 29 C 5.607310 5.082420 7.185223 13.935875 5.627312 30 C 5.335904 4.756027 6.661273 13.759922 5.457768 31 C 4.413715 4.287569 5.338179 12.519249 4.809553 32 H 2.093536 2.144024 6.855699 10.843403 1.077154 33 H 3.225135 2.145373 6.092403 12.481152 3.138843 34 H 3.450927 5.364175 1.995168 8.158927 4.689762 35 H 5.073561 5.880970 3.315367 10.917508 6.018234 36 H 7.317990 8.950352 3.339809 7.701486 8.554839 37 H 7.529183 9.441306 4.069143 5.620881 8.761833 38 H 8.758749 10.837843 5.823077 3.479429 9.931197 39 H 7.113717 9.371577 4.865500 3.484929 8.241070 40 H 5.540705 7.723150 2.495550 5.635666 6.799031 41 H 3.976282 4.878667 4.934906 10.782836 4.541103 42 H 6.520385 5.769585 8.253938 14.945234 6.396455 43 H 6.091407 5.237912 7.413480 14.645933 6.122044 44 H 3.279005 3.905811 3.767046 10.645535 4.105402 45 H 2.599797 4.192899 2.687512 8.939235 3.800784 46 H 5.620790 7.057152 2.928852 9.535629 6.701920 47 H 6.657601 7.844540 3.443115 10.479374 7.722725 48 H 5.898796 6.796931 4.135819 11.232193 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059653 4.642839 4.775283 3.903996 4.685470 18 C 6.701336 4.261541 4.243361 3.657516 4.328800 19 C 10.728965 8.843280 8.894503 8.885686 9.193791 20 C 7.539323 5.241579 5.256564 4.914257 5.440709 21 C 8.503645 6.289274 6.503723 6.129132 6.732221 22 C 9.460533 7.365758 7.566242 7.320389 7.834976 23 C 9.560165 7.552840 7.595945 7.511335 7.870776 24 C 8.713997 6.707554 6.562454 6.562978 6.804687 25 C 7.670132 5.508639 5.308891 5.204921 5.503926 26 C 3.274629 2.526941 1.516902 2.515737 3.005705 27 C 3.986444 3.631132 2.524537 3.557025 3.573419 28 C 4.569942 4.767812 3.792909 4.697814 4.577775 29 C 4.598194 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126779 6.639810 7.571106 33 H 1.077356 2.827095 3.681037 4.707065 5.884525 34 H 4.661540 2.620546 1.920115 2.501498 3.035407 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929077 5.585223 5.825833 4.937391 5.690501 37 H 8.659659 6.449511 6.798071 6.300353 7.019199 38 H 10.274809 8.229386 8.528042 8.252161 8.814282 39 H 9.033035 7.165517 6.900338 7.033037 7.137553 40 H 7.147215 5.020179 4.586379 4.572744 4.724613 41 H 4.480698 3.884816 2.719074 3.784435 3.663652 42 H 5.421535 6.151422 5.412401 6.114782 6.040620 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841162 4.206709 46 H 6.165348 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277345 6.743691 27 C 4.831656 7.194113 6.541547 10.561881 7.379019 28 C 6.074319 8.471411 7.885295 11.906745 8.755039 29 C 6.521303 8.908979 8.511967 12.922795 9.527379 30 C 5.825090 8.127485 7.909772 12.699380 9.051039 31 C 4.495735 6.774639 6.558647 11.440320 7.717161 32 H 7.043096 8.465512 7.693710 10.053654 7.990196 33 H 5.483052 7.204127 7.028732 11.452344 8.019244 34 H 2.498467 4.243905 3.233196 7.104558 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480137 1.076062 2.205823 6.595802 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755349 4.025096 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832547 6.940996 42 H 7.578770 9.968741 9.584199 13.946310 10.596233 43 H 6.468240 8.672358 8.596875 13.568331 9.808872 44 H 3.049304 4.665503 4.602091 9.545795 5.747063 45 H 2.623378 3.921565 3.446826 7.860610 4.308932 46 H 2.745622 4.789286 4.146998 8.477274 5.020551 47 H 2.700050 4.528889 4.396531 9.376501 5.559696 48 H 3.427316 5.715032 5.377690 10.154618 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055107 9.015261 7.911946 6.700139 27 C 8.711432 9.628448 9.393109 8.173870 7.079423 28 C 10.088314 11.010360 10.757911 9.520380 8.445681 29 C 10.817773 11.836897 11.713369 10.535960 9.383816 30 C 10.270441 11.383249 11.420365 10.341284 9.107786 31 C 8.912966 10.044806 10.136564 9.106810 7.846091 32 H 8.879372 9.442970 9.191005 8.330355 7.694213 33 H 8.970016 10.022687 10.224520 9.403378 8.276852 34 H 5.160762 6.037936 5.861527 4.729824 3.552026 35 H 6.797329 8.060485 8.379222 7.515486 6.143616 36 H 2.914974 4.237328 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296491 9.101431 8.733039 7.457212 6.460430 42 H 11.892851 12.903439 12.754389 11.557523 10.424623 43 H 10.976493 12.139631 12.262288 11.233642 9.970235 44 H 6.692594 7.867239 8.214267 7.467575 6.220788 45 H 5.283453 6.336377 6.570593 5.817200 4.652470 46 H 6.374905 7.348619 7.216868 6.058141 4.837764 47 H 6.758731 7.900336 8.039863 7.068869 5.767830 48 H 7.786846 8.873846 8.856185 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176855 5.176473 5.772232 6.334903 6.329205 33 H 3.348089 4.237522 4.660462 4.382070 3.515023 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943879 4.031681 36 H 7.235675 8.262808 9.533173 9.935404 9.105497 37 H 8.309253 9.146128 10.504776 11.118343 10.448043 38 H 10.029830 10.650186 12.032763 12.826675 12.324555 39 H 8.139292 8.219509 9.518553 10.628869 10.573969 40 H 5.883779 6.142738 7.490266 8.483699 8.304162 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721980 5.487672 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449095 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774526 0.000000 33 H 2.902233 4.150439 0.000000 34 H 4.417799 5.331263 5.207681 0.000000 35 H 2.797025 7.017845 4.409611 3.507372 0.000000 36 H 7.756336 9.310315 8.046222 5.279231 5.197182 37 H 9.072894 9.301281 9.026212 5.700358 6.817868 38 H 10.971885 10.242550 10.818361 7.063413 8.931863 39 H 9.411336 8.364066 9.786802 4.994535 8.045862 40 H 7.099380 7.196624 7.761551 2.741921 5.591217 41 H 3.357700 5.078570 4.931277 3.150425 4.414837 42 H 3.376614 7.024966 5.155100 6.903201 5.941830 43 H 2.128704 7.013670 3.759010 6.533450 4.522017 44 H 2.962227 5.150014 2.559368 3.528062 2.456504 45 H 4.131972 4.665054 3.718578 2.379844 3.252111 46 H 4.351663 7.432431 6.365635 2.576284 3.053653 47 H 4.501211 8.585659 6.689821 3.866926 2.513065 48 H 3.200019 7.616000 5.753003 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843095 10.147195 7.398541 5.472320 42 H 10.990462 12.196757 13.897889 11.612016 9.505187 43 H 9.597250 11.068647 13.046761 11.520509 9.212904 44 H 5.528262 6.684905 8.665999 8.017164 5.814907 45 H 4.821021 5.454546 7.177355 6.353647 4.313632 46 H 5.806213 6.818420 8.372640 6.278766 3.955123 47 H 5.431116 6.955485 8.830803 7.476296 5.102234 48 H 6.719069 8.079677 9.865096 7.988539 5.618510 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440116 6.187556 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900835 48 H 3.322964 5.107477 4.707067 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246073885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847803130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2686 2547. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 0.000001196 -0.000000253 2 9 0.000001235 0.000001528 0.000000521 3 9 0.000000532 0.000000461 0.000000257 4 8 -0.000000061 -0.000000141 0.000000008 5 7 0.000001291 -0.000000246 0.000000723 6 7 0.000001131 -0.000000869 0.000000719 7 7 0.000002108 -0.000000542 0.000001154 8 7 -0.000000689 0.000000112 -0.000000293 9 7 -0.000002312 -0.000003098 -0.000000955 10 6 0.000001672 -0.000001068 0.000000996 11 6 0.000001793 -0.000000037 0.000000970 12 6 0.000000839 0.000000210 0.000000417 13 6 0.000000318 0.000000413 0.000000130 14 6 -0.000000064 0.000000994 -0.000000132 15 6 -0.000000570 0.000001200 -0.000000418 16 6 -0.000000222 0.000000703 -0.000000251 17 6 -0.000000642 0.000000507 -0.000000305 18 6 -0.000000707 -0.000000011 -0.000000520 19 6 -0.000002169 -0.000002478 -0.000000979 20 6 -0.000001115 -0.000000685 -0.000000498 21 6 -0.000001169 -0.000000891 -0.000000545 22 6 -0.000001448 -0.000001522 -0.000000686 23 6 -0.000001712 -0.000001941 -0.000000741 24 6 -0.000001665 -0.000001731 -0.000000672 25 6 -0.000001321 -0.000001119 -0.000000584 26 6 0.000000619 0.000000712 0.000000255 27 6 0.000000442 0.000000458 0.000000204 28 6 0.000000725 0.000000723 0.000000299 29 6 0.000001139 0.000001264 0.000000505 30 6 0.000001307 0.000001538 0.000000570 31 6 0.000001051 0.000001258 0.000000441 32 1 0.000001726 -0.000001576 0.000001074 33 1 0.000002017 0.000000501 0.000001031 34 1 -0.000000281 -0.000000289 -0.000000136 35 1 0.000000257 0.000001424 0.000000012 36 1 -0.000000741 0.000000533 -0.000000445 37 1 -0.000001007 -0.000000562 -0.000000486 38 1 -0.000001571 -0.000001656 -0.000000717 39 1 -0.000001849 -0.000002045 -0.000000786 40 1 -0.000001268 -0.000000945 -0.000000602 41 1 0.000000116 0.000000025 0.000000064 42 1 0.000001335 0.000001467 0.000000582 43 1 0.000001647 0.000001957 0.000000706 44 1 0.000001063 0.000000627 0.000000512 45 1 0.000000597 -0.000000124 0.000000332 46 1 -0.000000872 0.000000753 -0.000000538 47 1 -0.000000846 0.000001585 -0.000000597 48 1 -0.000000393 0.000001427 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000029 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= 4.55D-12 DEPred=-1.73D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00220 0.00255 0.00347 0.00680 Eigenvalues --- 0.00852 0.01142 0.01377 0.01698 0.01740 Eigenvalues --- 0.01834 0.01875 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02269 0.02282 0.02294 Eigenvalues --- 0.02309 0.02318 0.02324 0.02336 0.02438 Eigenvalues --- 0.02515 0.02621 0.02775 0.03755 0.04628 Eigenvalues --- 0.04836 0.05007 0.05359 0.05478 0.05584 Eigenvalues --- 0.05703 0.06001 0.06472 0.06749 0.07187 Eigenvalues --- 0.07685 0.08179 0.08323 0.09544 0.12781 Eigenvalues --- 0.14710 0.15581 0.15862 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16031 0.16131 0.16195 0.16895 0.17270 Eigenvalues --- 0.19110 0.19552 0.20976 0.22047 0.22295 Eigenvalues --- 0.22867 0.22976 0.23149 0.23820 0.24300 Eigenvalues --- 0.24447 0.24653 0.24917 0.25008 0.25029 Eigenvalues --- 0.25661 0.25814 0.25949 0.26464 0.27999 Eigenvalues --- 0.29631 0.29815 0.30638 0.31141 0.32205 Eigenvalues --- 0.33672 0.34594 0.34786 0.34992 0.35046 Eigenvalues --- 0.35133 0.35172 0.35435 0.35857 0.35953 Eigenvalues --- 0.35993 0.36030 0.36035 0.36051 0.36212 Eigenvalues --- 0.36505 0.36522 0.36611 0.37303 0.38546 Eigenvalues --- 0.39259 0.40821 0.41836 0.42761 0.42981 Eigenvalues --- 0.43580 0.44279 0.46149 0.46502 0.47179 Eigenvalues --- 0.47272 0.47623 0.47985 0.48217 0.48360 Eigenvalues --- 0.48867 0.50161 0.51065 0.52162 0.52847 Eigenvalues --- 0.53219 0.53688 0.54980 0.56256 0.61258 Eigenvalues --- 0.64393 0.69513 1.29311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.15124957D-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= 1.57473622D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 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0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 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-0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.509401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900789 8.090862 6.694017 2 9 0 -1.723580 11.016836 3.033694 3 9 0 2.311098 9.211235 -0.086302 4 8 0 1.182473 8.320962 4.470137 5 7 0 1.081519 11.278832 4.989415 6 7 0 2.355139 11.067819 5.378260 7 7 0 2.183442 13.004715 4.225260 8 7 0 -0.474353 7.323287 6.509525 9 7 0 3.564412 4.010989 12.041773 10 6 0 2.971830 12.129542 4.897528 11 6 0 1.001213 12.430692 4.301009 12 6 0 0.044768 10.309825 5.235365 13 6 0 0.064244 9.133176 4.230341 14 6 0 -1.252288 8.309441 4.388234 15 6 0 -1.246117 7.079324 3.480132 16 6 0 -1.420540 7.885672 5.816485 17 6 0 -2.169498 7.369023 8.064581 18 6 0 -0.874053 7.026981 7.792591 19 6 0 2.813713 4.524047 11.323203 20 6 0 0.071482 6.388578 8.713488 21 6 0 -0.191041 6.311996 10.084738 22 6 0 0.701842 5.700215 10.942724 23 6 0 1.886966 5.155109 10.439299 24 6 0 2.162965 5.231844 9.071944 25 6 0 1.260658 5.843295 8.221568 26 6 0 0.183186 9.635531 2.803987 27 6 0 1.216700 9.193200 1.985005 28 6 0 1.305873 9.653692 0.684416 29 6 0 0.399082 10.549143 0.148833 30 6 0 -0.633367 11.001692 0.958251 31 6 0 -0.719158 10.539114 2.255737 32 1 0 4.028185 12.281073 5.043858 33 1 0 0.073629 12.798903 3.895172 34 1 0 1.028596 7.882526 5.322470 35 1 0 -2.084130 8.959715 4.117374 36 1 0 -2.727605 7.220887 8.972590 37 1 0 -1.093618 6.747511 10.489833 38 1 0 0.493925 5.647114 12.001434 39 1 0 3.079436 4.810882 8.684737 40 1 0 1.467122 5.898059 7.163138 41 1 0 1.944568 8.498216 2.371692 42 1 0 0.505974 10.884637 -0.871751 43 1 0 -1.366779 11.708185 0.598860 44 1 0 -0.910063 10.827569 5.197698 45 1 0 0.190122 9.913127 6.237514 46 1 0 -0.388003 6.452607 3.714433 47 1 0 -2.155295 6.497313 3.620379 48 1 0 -1.183243 7.378020 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831678 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378439 3.429587 5.616913 3.004802 0.000000 6 N 6.182093 4.704842 5.771506 3.121707 1.348271 7 N 7.489334 4.542721 5.744245 4.795773 2.185598 8 N 2.551627 5.223435 7.404594 2.810611 4.514179 9 N 9.329667 12.577370 13.255322 9.032119 10.426987 10 C 7.350235 5.172897 5.813058 4.229626 2.074951 11 C 6.307632 3.321080 5.597249 4.117200 1.344297 12 C 3.965825 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753692 3.991400 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230185 9.481897 5.006189 5.942421 18 C 2.538971 6.267994 8.774572 4.116114 5.455300 19 C 8.173559 11.465570 12.345005 8.002626 9.420429 20 C 3.976234 7.543413 9.508921 4.793166 6.229244 21 C 4.690852 8.614024 10.868134 6.119332 7.228498 22 C 6.061819 9.833711 11.685734 6.999550 8.167436 23 C 6.750436 10.111324 11.288061 6.793367 8.237109 24 C 6.282526 9.221271 9.986539 5.628557 7.375814 25 C 4.970172 7.911083 9.025916 4.496464 6.326450 26 C 5.198965 2.365698 3.614112 2.345787 2.878113 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606998 29 C 7.731218 3.612043 2.345440 4.924647 4.942610 30 C 6.820054 2.344409 3.600930 4.776706 4.389524 31 C 5.518313 1.357313 4.053500 3.666055 3.355982 32 H 8.263872 6.222689 6.220195 4.910164 3.112923 33 H 6.232684 2.673550 5.807733 4.648879 2.126930 34 H 4.167087 4.757822 5.715339 0.970761 3.413008 35 H 2.839177 2.352893 6.087050 3.347110 4.019963 36 H 2.445148 7.119536 10.555261 6.063907 6.844124 37 H 4.413466 8.614987 11.380538 6.625185 7.451087 38 H 6.757564 10.685111 12.732573 8.021471 9.012764 39 H 7.105232 9.670424 9.842996 5.803618 7.712422 40 H 4.909899 7.309908 8.015224 3.633695 5.816053 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902534 43 H 7.251838 2.556107 4.497887 5.740971 5.045342 44 H 3.700206 2.319600 6.396020 3.345315 2.052662 45 H 3.617013 3.891644 6.706850 2.577474 2.053653 46 H 4.227990 4.804098 5.416711 2.555041 5.203606 47 H 3.541527 4.577845 6.407302 3.897240 5.934151 48 H 4.647028 3.727068 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780777 11.995502 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830618 0.000000 11 C 2.202501 1.316399 5.756772 11.720956 2.080831 12 C 2.435731 3.585620 3.288218 9.919194 3.463119 13 C 3.210726 4.413597 2.959809 9.975292 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699126 6.886752 3.135659 10.288711 6.730883 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431933 8.090087 2.300827 7.744170 7.689344 18 C 5.708332 7.603120 1.376160 6.844831 7.014865 19 C 8.852886 11.076993 6.466732 1.158931 9.957803 20 C 6.183376 8.269090 2.455417 5.378751 7.478785 21 C 7.159037 9.206744 3.726274 4.819549 8.411583 22 C 7.906189 10.033702 4.865290 3.500815 9.112270 23 C 7.797015 10.015912 5.071484 2.586650 8.973899 24 C 6.909330 9.160147 4.230316 3.503487 8.102978 25 C 6.047970 8.252754 2.851619 4.822716 7.313976 26 C 3.660015 4.168026 4.416994 11.331586 4.287136 27 C 4.040349 4.525591 5.179528 11.554464 4.492813 28 C 5.013271 4.953489 6.521648 12.881407 5.162902 29 C 5.607325 5.082423 7.185223 13.935881 5.627326 30 C 5.335918 4.756034 6.661275 13.759932 5.457782 31 C 4.413727 4.287574 5.338182 12.519261 4.809565 32 H 2.093536 2.144024 6.855704 10.843440 1.077154 33 H 3.225135 2.145373 6.092414 12.481191 3.138843 34 H 3.450931 5.364174 1.995170 8.158933 4.689763 35 H 5.073564 5.880973 3.315368 10.917510 6.018237 36 H 7.317950 8.950318 3.339809 7.701481 8.554799 37 H 7.529088 9.441218 4.069135 5.620882 8.761734 38 H 8.758686 10.837788 5.823073 3.479429 9.931130 39 H 7.113835 9.371694 4.865505 3.484928 8.241195 40 H 5.540829 7.723264 2.495558 5.635666 6.799155 41 H 3.976290 4.878659 4.934906 10.782836 4.541106 42 H 6.520400 5.769588 8.253938 14.945240 6.396469 43 H 6.091421 5.237922 7.413482 14.645946 6.122059 44 H 3.279004 3.905813 3.767059 10.645565 4.105402 45 H 2.599794 4.192899 2.687525 8.939267 3.800783 46 H 5.620795 7.057152 2.928836 9.535600 6.701923 47 H 6.657604 7.844539 3.443104 10.479348 7.722727 48 H 5.898800 6.796930 4.135808 11.232170 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059630 4.642817 4.775274 3.903996 4.685480 18 C 6.701333 4.261537 4.243358 3.657515 4.328796 19 C 10.728998 8.843305 8.894512 8.885684 9.193771 20 C 7.539331 5.241587 5.256566 4.914256 5.440700 21 C 8.503612 6.289249 6.503706 6.129126 6.732221 22 C 9.460513 7.365744 7.566230 7.320384 7.834970 23 C 9.560192 7.552861 7.595953 7.511333 7.870758 24 C 8.714064 6.707607 6.562480 6.562980 6.804659 25 C 7.670195 5.508692 5.308919 5.204923 5.503899 26 C 3.274625 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557027 3.573422 28 C 4.569933 4.767813 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404095 4.703224 31 C 3.274275 3.084533 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126782 6.639812 7.571109 33 H 1.077356 2.827095 3.681030 4.707062 5.884520 34 H 4.661539 2.620550 1.920116 2.501496 3.035401 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929049 5.585199 5.825822 4.937392 5.690513 37 H 8.659584 6.449452 6.798036 6.300342 7.019207 38 H 10.274766 8.229356 8.528021 8.252155 8.814281 39 H 9.033138 7.165594 6.900380 7.033042 7.137517 40 H 7.147317 5.020266 4.586431 4.572750 4.724573 41 H 4.480686 3.884815 2.719074 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040622 43 H 4.453684 5.044309 4.676126 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667081 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165346 4.168772 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277352 6.743692 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127478 7.909770 12.699388 9.051040 31 C 4.495733 6.774631 6.558645 11.440330 7.717163 32 H 7.043090 8.465476 7.693696 10.053685 7.990193 33 H 5.483049 7.204110 7.028732 11.452378 8.019255 34 H 2.498465 4.243897 3.233191 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665087 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114042 6.284529 9.832547 6.940994 42 H 7.578770 9.968737 9.584196 13.946314 10.596233 43 H 6.468238 8.672351 8.596873 13.568341 9.808874 44 H 3.049302 4.665484 4.602091 9.545822 5.747074 45 H 2.623371 3.921537 3.446821 7.860639 4.308941 46 H 2.745621 4.789293 4.146990 8.477247 5.020536 47 H 2.700053 4.528908 4.396532 9.376477 5.559687 48 H 3.427317 5.715041 5.377686 10.154596 6.478357 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055095 9.015267 7.911970 6.700163 27 C 8.711414 9.628434 9.393110 8.173889 7.079443 28 C 10.088297 11.010345 10.757912 9.520398 8.445699 29 C 10.817756 11.836885 11.713372 10.535979 9.383835 30 C 10.270426 11.383239 11.420371 10.341307 9.107808 31 C 8.912950 10.044796 10.136572 9.106834 7.846115 32 H 8.879314 9.442927 9.191026 8.330436 7.694286 33 H 8.969991 10.022675 10.224548 9.403441 8.276910 34 H 5.160743 6.037922 5.861531 4.729848 3.552054 35 H 6.797326 8.060483 8.379223 7.515492 6.143622 36 H 2.914981 4.237331 5.264308 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296472 9.101415 8.733039 7.457229 6.460448 42 H 11.892835 12.903426 12.754391 11.557542 10.424641 43 H 10.976479 12.139621 12.262296 11.233666 9.970258 44 H 6.692574 7.867231 8.214290 7.467626 6.220837 45 H 5.283423 6.336362 6.570617 5.817260 4.652532 46 H 6.374900 7.348608 7.216843 6.058104 4.837728 47 H 6.758741 7.900337 8.039843 7.068829 5.767791 48 H 7.786843 8.873838 8.856167 7.736172 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176865 5.176484 5.772248 6.334922 6.329223 33 H 3.348076 4.237504 4.660443 4.382053 3.515012 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235667 8.262803 9.533170 9.935399 9.105490 37 H 8.309218 9.146095 10.504744 11.118311 10.448011 38 H 10.029808 10.650163 12.032739 12.826653 12.324535 39 H 8.139331 8.219543 9.518585 10.628903 10.574006 40 H 5.883823 6.142778 7.490302 8.483735 8.304200 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433507 5.670018 6.125374 5.452864 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997924 4.616558 5.528317 5.915555 5.449093 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902224 4.150439 0.000000 34 H 4.417800 5.331265 5.207678 0.000000 35 H 2.797024 7.017849 4.409611 3.507372 0.000000 36 H 7.756327 9.310270 8.046202 5.279222 5.197183 37 H 9.072861 9.301173 9.026149 5.700323 6.817859 38 H 10.971866 10.242474 10.818328 7.063391 8.931858 39 H 9.411376 8.364202 9.786894 4.994575 8.045871 40 H 7.099422 7.196753 7.761641 2.741983 5.591226 41 H 3.357700 5.078576 4.931259 3.150424 4.414838 42 H 3.376614 7.024987 5.155084 6.903201 5.941829 43 H 2.128704 7.013689 3.759003 6.533451 4.522015 44 H 2.962226 5.150014 2.559372 3.528066 2.456505 45 H 4.131972 4.665052 3.718581 2.379850 3.252110 46 H 4.351666 7.432436 6.365630 2.576277 3.053653 47 H 4.501210 8.585662 6.689817 3.866922 2.513064 48 H 3.200021 7.616006 5.752996 3.671861 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279479 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756020 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843062 10.147170 7.398573 5.472360 42 H 10.990458 12.196725 13.897866 11.612048 9.505220 43 H 9.597242 11.068615 13.046742 11.520547 9.212942 44 H 5.528239 6.684853 8.665975 8.017236 5.814984 45 H 4.820989 5.454478 7.177321 6.353734 4.313731 46 H 5.806222 6.818424 8.372634 6.278719 3.955070 47 H 5.431139 6.955513 8.830815 7.476241 5.102171 48 H 6.719081 8.079681 9.865092 7.988505 5.618475 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704612 0.000000 45 H 4.474889 7.182287 6.118872 1.768567 0.000000 46 H 3.380585 6.440122 6.187560 4.648970 4.321501 47 H 4.729874 6.819838 6.074909 4.773851 4.900833 48 H 3.322964 5.107479 4.707068 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245126515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846855759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000011 0.000015 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1366 823. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 0.000001179 -0.000000223 2 9 0.000001240 0.000001542 0.000000529 3 9 0.000000560 0.000000446 0.000000231 4 8 -0.000000018 -0.000000129 -0.000000002 5 7 0.000001312 -0.000000276 0.000000686 6 7 0.000001117 -0.000000859 0.000000688 7 7 0.000002125 -0.000000529 0.000001201 8 7 -0.000000662 0.000000131 -0.000000320 9 7 -0.000002334 -0.000003056 -0.000000977 10 6 0.000001706 -0.000001060 0.000000967 11 6 0.000001777 -0.000000070 0.000001026 12 6 0.000000794 0.000000168 0.000000413 13 6 0.000000275 0.000000407 0.000000110 14 6 0.000000001 0.000001024 -0.000000110 15 6 -0.000000596 0.000001216 -0.000000408 16 6 -0.000000213 0.000000632 -0.000000189 17 6 -0.000000637 0.000000446 -0.000000381 18 6 -0.000000729 0.000000030 -0.000000448 19 6 -0.000002048 -0.000002578 -0.000000863 20 6 -0.000001106 -0.000000675 -0.000000555 21 6 -0.000001190 -0.000000911 -0.000000568 22 6 -0.000001531 -0.000001509 -0.000000702 23 6 -0.000001724 -0.000001926 -0.000000759 24 6 -0.000001649 -0.000001697 -0.000000704 25 6 -0.000001366 -0.000001064 -0.000000617 26 6 0.000000603 0.000000727 0.000000284 27 6 0.000000469 0.000000426 0.000000195 28 6 0.000000654 0.000000745 0.000000353 29 6 0.000001190 0.000001257 0.000000470 30 6 0.000001328 0.000001533 0.000000565 31 6 0.000001034 0.000001268 0.000000456 32 1 0.000001733 -0.000001572 0.000001058 33 1 0.000002008 0.000000514 0.000001025 34 1 -0.000000285 -0.000000309 -0.000000117 35 1 0.000000240 0.000001442 0.000000002 36 1 -0.000000754 0.000000556 -0.000000453 37 1 -0.000001024 -0.000000597 -0.000000482 38 1 -0.000001585 -0.000001673 -0.000000695 39 1 -0.000001816 -0.000002024 -0.000000797 40 1 -0.000001251 -0.000000923 -0.000000593 41 1 0.000000106 0.000000025 0.000000051 42 1 0.000001329 0.000001468 0.000000591 43 1 0.000001644 0.000001966 0.000000710 44 1 0.000001040 0.000000642 0.000000502 45 1 0.000000621 -0.000000122 0.000000323 46 1 -0.000000862 0.000000762 -0.000000530 47 1 -0.000000842 0.000001576 -0.000000595 48 1 -0.000000401 0.000001431 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003056 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000026 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= 1.27D-11 DEPred=-1.51D-11 R=-8.44D-01 Trust test=-8.44D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00168 0.00252 0.00351 0.00688 Eigenvalues --- 0.00859 0.01145 0.01383 0.01699 0.01750 Eigenvalues --- 0.01838 0.01884 0.01957 0.02113 0.02125 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02241 Eigenvalues --- 0.02246 0.02256 0.02269 0.02282 0.02294 Eigenvalues --- 0.02309 0.02318 0.02324 0.02336 0.02441 Eigenvalues --- 0.02515 0.02621 0.02780 0.03761 0.04628 Eigenvalues --- 0.04910 0.05008 0.05358 0.05497 0.05587 Eigenvalues --- 0.05704 0.05999 0.06480 0.06755 0.07242 Eigenvalues --- 0.07686 0.08188 0.08320 0.09545 0.12790 Eigenvalues --- 0.14851 0.15590 0.15870 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16030 0.16133 0.16203 0.16921 0.17264 Eigenvalues --- 0.19128 0.19543 0.21044 0.22048 0.22310 Eigenvalues --- 0.22863 0.23043 0.23141 0.23847 0.24315 Eigenvalues --- 0.24459 0.24653 0.24926 0.25008 0.25030 Eigenvalues --- 0.25709 0.25836 0.25965 0.26452 0.27988 Eigenvalues --- 0.29642 0.29849 0.30660 0.31140 0.32216 Eigenvalues --- 0.33669 0.34598 0.34797 0.34995 0.35046 Eigenvalues --- 0.35138 0.35174 0.35435 0.35861 0.35953 Eigenvalues --- 0.35994 0.36032 0.36037 0.36056 0.36215 Eigenvalues --- 0.36505 0.36522 0.36611 0.37313 0.38609 Eigenvalues --- 0.39268 0.40831 0.41898 0.42811 0.42983 Eigenvalues --- 0.43595 0.44299 0.46149 0.46554 0.47238 Eigenvalues --- 0.47289 0.47619 0.47989 0.48221 0.48373 Eigenvalues --- 0.48877 0.50204 0.51117 0.52255 0.52847 Eigenvalues --- 0.53233 0.53690 0.54996 0.56255 0.61264 Eigenvalues --- 0.64486 0.69671 1.29391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.86788235D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51744 0.48256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 0.00000 -0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 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-0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.097805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090851 6.694014 2 9 0 -1.723573 11.016845 3.033700 3 9 0 2.311088 9.211226 -0.086307 4 8 0 1.182469 8.320955 4.470133 5 7 0 1.081529 11.278825 4.989413 6 7 0 2.355150 11.067806 5.378251 7 7 0 2.183454 13.004707 4.225258 8 7 0 -0.474356 7.323291 6.509527 9 7 0 3.564420 4.011011 12.041778 10 6 0 2.971843 12.129528 4.897519 11 6 0 1.001223 12.430688 4.301012 12 6 0 0.044776 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252292 8.309445 4.388236 15 6 0 -1.246129 7.079330 3.480131 16 6 0 -1.420544 7.885673 5.816486 17 6 0 -2.169506 7.369011 8.064577 18 6 0 -0.874057 7.026978 7.792591 19 6 0 2.813719 4.524064 11.323207 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191059 6.311968 10.084734 22 6 0 0.701826 5.700192 10.942721 23 6 0 1.886969 5.155120 10.439302 24 6 0 2.162983 5.231883 9.071952 25 6 0 1.260673 5.843329 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985003 28 6 0 1.305867 9.653687 0.684414 29 6 0 0.399080 10.549143 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255740 32 1 0 4.028200 12.281054 5.043842 33 1 0 0.073639 12.798905 3.895181 34 1 0 1.028592 7.882520 5.322468 35 1 0 -2.084132 8.959723 4.117378 36 1 0 -2.727615 7.220871 8.972585 37 1 0 -1.093650 6.747455 10.489826 38 1 0 0.493898 5.647068 12.001427 39 1 0 3.079468 4.810948 8.684748 40 1 0 1.467149 5.898115 7.163148 41 1 0 1.944560 8.498205 2.371687 42 1 0 0.505971 10.884638 -0.871750 43 1 0 -1.366774 11.708195 0.598867 44 1 0 -0.910054 10.827570 5.197702 45 1 0 0.190131 9.913123 6.237514 46 1 0 -0.388016 6.452609 3.714427 47 1 0 -2.155308 6.497321 3.620381 48 1 0 -1.183258 7.378027 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378454 3.429584 5.616913 3.004802 0.000000 6 N 6.182109 4.704838 5.771501 3.121706 1.348271 7 N 7.489349 4.542716 5.744247 4.795776 2.185598 8 N 2.551627 5.223433 7.404594 2.810610 4.514175 9 N 9.329668 12.577363 13.255320 9.032115 10.426971 10 C 7.350252 5.172892 5.813054 4.229627 2.074951 11 C 6.307647 3.321076 5.597254 4.117203 1.344296 12 C 3.965839 2.911061 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006192 5.942433 18 C 2.538971 6.267995 8.774573 4.116115 5.455303 19 C 8.173560 11.465564 12.345004 8.002623 9.420416 20 C 3.976234 7.543412 9.508921 4.793166 6.229242 21 C 4.690851 8.614032 10.868142 6.119342 7.228516 22 C 6.061819 9.833716 11.685740 6.999557 8.167447 23 C 6.750437 10.111319 11.288061 6.793365 8.237098 24 C 6.282528 9.221257 9.986531 5.628544 7.375783 25 C 4.970174 7.911070 9.025907 4.496450 6.326420 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820059 2.344409 3.600930 4.776706 4.389521 31 C 5.518319 1.357313 4.053500 3.666056 3.355979 32 H 8.263889 6.222683 6.220189 4.910164 3.112923 33 H 6.232697 2.673548 5.807742 4.648883 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119542 10.555262 6.063911 6.844139 37 H 4.413466 8.615005 11.380553 6.625203 7.451125 38 H 6.757563 10.685121 12.732585 8.021483 9.012787 39 H 7.105234 9.670403 9.842980 5.803596 7.712373 40 H 4.909901 7.309887 8.015207 3.633666 5.816002 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902532 43 H 7.251843 2.556107 4.497887 5.740971 5.045339 44 H 3.700221 2.319600 6.396021 3.345315 2.052662 45 H 3.617030 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416706 2.555040 5.203606 47 H 3.541513 4.577847 6.407301 3.897240 5.934151 48 H 4.647020 3.727067 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675352 0.000000 9 N 9.780761 11.995483 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830600 0.000000 11 C 2.202501 1.316399 5.756768 11.720939 2.080831 12 C 2.435731 3.585620 3.288214 9.919181 3.463119 13 C 3.210725 4.413598 2.959807 9.975286 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957205 6.459513 1.300712 8.866630 6.176395 17 C 6.431948 8.090099 2.300827 7.744172 7.689359 18 C 5.708337 7.603124 1.376160 6.844832 7.014870 19 C 8.852873 11.076977 6.466732 1.158931 9.957788 20 C 6.183376 8.269088 2.455417 5.378752 7.478785 21 C 7.159061 9.206765 3.726276 4.819549 8.411608 22 C 7.906206 10.033717 4.865291 3.500815 9.112288 23 C 7.797005 10.015900 5.071484 2.586650 8.973888 24 C 6.909295 9.160112 4.230315 3.503487 8.102941 25 C 6.047937 8.252721 2.851617 4.822716 7.313942 26 C 3.660011 4.168026 4.416993 11.331581 4.287133 27 C 4.040345 4.525594 5.179528 11.554461 4.492811 28 C 5.013266 4.953491 6.521647 12.881404 5.162898 29 C 5.607319 5.082422 7.185223 13.935877 5.627320 30 C 5.335912 4.756030 6.661274 13.759926 5.457776 31 C 4.413722 4.287572 5.338181 12.519255 4.809560 32 H 2.093536 2.144024 6.855702 10.843422 1.077154 33 H 3.225135 2.145373 6.092409 12.481173 3.138843 34 H 3.450930 5.364175 1.995169 8.158930 4.689763 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317968 8.950334 3.339809 7.701484 8.554817 37 H 7.529134 9.441262 4.069139 5.620881 8.761783 38 H 8.758717 10.837816 5.823075 3.479429 9.931163 39 H 7.113778 9.371637 4.865502 3.484928 8.241135 40 H 5.540769 7.723208 2.495554 5.635666 6.799095 41 H 3.976287 4.878663 4.934906 10.782834 4.541105 42 H 6.520393 5.769587 8.253938 14.945236 6.396463 43 H 6.091415 5.237917 7.413481 14.645939 6.122052 44 H 3.279005 3.905812 3.767053 10.645552 4.105402 45 H 2.599795 4.192899 2.687520 8.939252 3.800783 46 H 5.620793 7.057152 2.928843 9.535613 6.701922 47 H 6.657603 7.844540 3.443108 10.479359 7.722726 48 H 5.898799 6.796931 4.135813 11.232180 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059641 4.642827 4.775278 3.903996 4.685476 18 C 6.701335 4.261539 4.243360 3.657516 4.328798 19 C 10.728983 8.843294 8.894507 8.885684 9.193780 20 C 7.539328 5.241584 5.256565 4.914256 5.440704 21 C 8.503629 6.289262 6.503715 6.129129 6.732220 22 C 9.460524 7.365752 7.566236 7.320386 7.834972 23 C 9.560180 7.552852 7.595949 7.511334 7.870765 24 C 8.714032 6.707582 6.562467 6.562978 6.804672 25 C 7.670165 5.508666 5.308905 5.204922 5.503911 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573420 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929062 5.585210 5.825827 4.937391 5.690508 37 H 8.659622 6.449482 6.798053 6.300348 7.019203 38 H 10.274788 8.229372 8.528031 8.252158 8.814281 39 H 9.033088 7.165557 6.900359 7.033039 7.137533 40 H 7.147267 5.020224 4.586405 4.572747 4.724591 41 H 4.480692 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277348 6.743691 27 C 4.831656 7.194110 6.541546 10.561881 7.379018 28 C 6.074319 8.471409 7.885294 11.906745 8.755038 29 C 6.521302 8.908977 8.511965 12.922797 9.527378 30 C 5.825089 8.127482 7.909771 12.699384 9.051040 31 C 4.495734 6.774635 6.558646 11.440325 7.717163 32 H 7.043093 8.465492 7.693702 10.053670 7.990194 33 H 5.483050 7.204118 7.028732 11.452363 8.019251 34 H 2.498466 4.243900 3.233193 7.104560 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025092 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284530 9.832545 6.940994 42 H 7.578770 9.968739 9.584197 13.946311 10.596233 43 H 6.468239 8.672355 8.596874 13.568336 9.808873 44 H 3.049303 4.665493 4.602092 9.545810 5.747070 45 H 2.623374 3.921550 3.446824 7.860626 4.308938 46 H 2.745621 4.789290 4.146994 8.477259 5.020543 47 H 2.700052 4.528899 4.396531 9.376487 5.559691 48 H 3.427317 5.715037 5.377688 10.154606 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012202 9.055101 9.015264 7.911958 6.700151 27 C 8.711422 9.628440 9.393109 8.173879 7.079432 28 C 10.088305 11.010352 10.757910 9.520388 8.445689 29 C 10.817764 11.836891 11.713370 10.535969 9.383825 30 C 10.270434 11.383244 11.420368 10.341295 9.107796 31 C 8.912958 10.044801 10.136568 9.106822 7.846103 32 H 8.879342 9.442948 9.191017 8.330397 7.694251 33 H 8.970005 10.022683 10.224536 9.403411 8.276882 34 H 5.160752 6.037928 5.861528 4.729836 3.552039 35 H 6.797328 8.060484 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101422 8.733038 7.457219 6.460438 42 H 11.892843 12.903432 12.754389 11.557532 10.424631 43 H 10.976486 12.139626 12.262292 11.233654 9.970246 44 H 6.692585 7.867236 8.214280 7.467602 6.220814 45 H 5.283439 6.336370 6.570607 5.817232 4.652502 46 H 6.374902 7.348613 7.216854 6.058121 4.837745 47 H 6.758735 7.900335 8.039851 7.068847 5.767809 48 H 7.786844 8.873842 8.856175 7.736185 6.466003 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772242 6.334914 6.329215 33 H 3.348081 4.237512 4.660452 4.382060 3.515017 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105494 37 H 8.309236 9.146111 10.504760 11.118327 10.448028 38 H 10.029819 10.650174 12.032750 12.826663 12.324545 39 H 8.139311 8.219525 9.518568 10.628885 10.573987 40 H 5.883801 6.142757 7.490283 8.483717 8.304181 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797025 7.017847 4.409611 3.507372 0.000000 36 H 7.756331 9.310290 8.046212 5.279226 5.197183 37 H 9.072878 9.301226 9.026182 5.700340 6.817864 38 H 10.971876 10.242511 10.818346 7.063401 8.931861 39 H 9.411356 8.364136 9.786849 4.994555 8.045866 40 H 7.099401 7.196691 7.761597 2.741952 5.591221 41 H 3.357700 5.078574 4.931267 3.150424 4.414838 42 H 3.376614 7.024978 5.155091 6.903201 5.941830 43 H 2.128704 7.013681 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351664 7.432434 6.365632 2.576280 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513065 48 H 3.200020 7.616004 5.752998 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279470 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843078 10.147182 7.398555 5.472339 42 H 10.990460 12.196741 13.897877 11.612031 9.505203 43 H 9.597246 11.068632 13.046752 11.520528 9.212923 44 H 5.528250 6.684880 8.665988 8.017201 5.814947 45 H 4.821004 5.454512 7.177338 6.353692 4.313683 46 H 5.806218 6.818422 8.372636 6.278740 3.955095 47 H 5.431128 6.955499 8.830808 7.476266 5.102200 48 H 6.719075 8.079679 9.865093 7.988521 5.618492 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245758703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847487944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000007 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2190 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2023 79. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 0.000001168 -0.000000248 2 9 0.000001253 0.000001517 0.000000509 3 9 0.000000577 0.000000443 0.000000224 4 8 -0.000000048 -0.000000142 -0.000000022 5 7 0.000001216 -0.000000167 0.000000653 6 7 0.000001179 -0.000000932 0.000000740 7 7 0.000002031 -0.000000561 0.000001172 8 7 -0.000000576 0.000000099 -0.000000329 9 7 -0.000002345 -0.000003072 -0.000000986 10 6 0.000001700 -0.000001024 0.000000977 11 6 0.000001845 -0.000000030 0.000000981 12 6 0.000000792 0.000000169 0.000000424 13 6 0.000000327 0.000000452 0.000000115 14 6 -0.000000055 0.000000978 -0.000000096 15 6 -0.000000582 0.000001204 -0.000000427 16 6 -0.000000384 0.000000759 -0.000000302 17 6 -0.000000596 0.000000504 -0.000000402 18 6 -0.000000807 -0.000000052 -0.000000287 19 6 -0.000001861 -0.000002690 -0.000000683 20 6 -0.000001112 -0.000000661 -0.000000558 21 6 -0.000001204 -0.000000856 -0.000000623 22 6 -0.000001636 -0.000001424 -0.000000626 23 6 -0.000001807 -0.000001879 -0.000000826 24 6 -0.000001641 -0.000001715 -0.000000892 25 6 -0.000001386 -0.000001088 -0.000000601 26 6 0.000000580 0.000000753 0.000000239 27 6 0.000000419 0.000000459 0.000000239 28 6 0.000000693 0.000000732 0.000000332 29 6 0.000001126 0.000001282 0.000000488 30 6 0.000001301 0.000001526 0.000000612 31 6 0.000001090 0.000001228 0.000000451 32 1 0.000001733 -0.000001579 0.000001075 33 1 0.000002050 0.000000481 0.000001045 34 1 -0.000000282 -0.000000287 -0.000000121 35 1 0.000000266 0.000001416 0.000000017 36 1 -0.000000732 0.000000543 -0.000000451 37 1 -0.000000999 -0.000000561 -0.000000481 38 1 -0.000001559 -0.000001658 -0.000000657 39 1 -0.000001801 -0.000002079 -0.000000793 40 1 -0.000001264 -0.000000956 -0.000000606 41 1 0.000000127 0.000000018 0.000000058 42 1 0.000001337 0.000001468 0.000000577 43 1 0.000001651 0.000001956 0.000000703 44 1 0.000001085 0.000000623 0.000000512 45 1 0.000000606 -0.000000122 0.000000339 46 1 -0.000000868 0.000000752 -0.000000536 47 1 -0.000000844 0.000001580 -0.000000598 48 1 -0.000000397 0.000001425 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000041 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= 1.55D-11 DEPred=-1.10D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 0 Eigenvalues --- 0.00144 0.00241 0.00277 0.00356 0.00676 Eigenvalues --- 0.00855 0.01142 0.01377 0.01699 0.01734 Eigenvalues --- 0.01835 0.01876 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02239 Eigenvalues --- 0.02244 0.02256 0.02269 0.02282 0.02294 Eigenvalues --- 0.02311 0.02318 0.02323 0.02336 0.02440 Eigenvalues --- 0.02515 0.02621 0.02776 0.03751 0.04630 Eigenvalues --- 0.04806 0.05011 0.05359 0.05476 0.05582 Eigenvalues --- 0.05704 0.06001 0.06464 0.06750 0.07191 Eigenvalues --- 0.07695 0.08192 0.08315 0.09538 0.12780 Eigenvalues --- 0.14649 0.15568 0.15870 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16030 0.16131 0.16200 0.16900 0.17279 Eigenvalues --- 0.19093 0.19552 0.20938 0.22047 0.22289 Eigenvalues --- 0.22878 0.22973 0.23162 0.23817 0.24313 Eigenvalues --- 0.24450 0.24660 0.24924 0.25007 0.25032 Eigenvalues --- 0.25671 0.25832 0.25953 0.26463 0.27985 Eigenvalues --- 0.29627 0.29818 0.30640 0.31157 0.32231 Eigenvalues --- 0.33658 0.34578 0.34785 0.34991 0.35044 Eigenvalues --- 0.35133 0.35172 0.35439 0.35857 0.35953 Eigenvalues --- 0.35992 0.36031 0.36034 0.36054 0.36209 Eigenvalues --- 0.36505 0.36525 0.36611 0.37313 0.38513 Eigenvalues --- 0.39209 0.40803 0.41904 0.42813 0.42993 Eigenvalues --- 0.43551 0.44231 0.46149 0.46401 0.47146 Eigenvalues --- 0.47268 0.47616 0.47983 0.48198 0.48355 Eigenvalues --- 0.48867 0.50093 0.51126 0.52126 0.52829 Eigenvalues --- 0.53222 0.53686 0.54998 0.56257 0.61263 Eigenvalues --- 0.64368 0.69406 1.29321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.75083219D-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= 1.44428548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000294 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.309600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900784 8.090863 6.694014 2 9 0 -1.723584 11.016827 3.033692 3 9 0 2.311111 9.211253 -0.086297 4 8 0 1.182477 8.320964 4.470137 5 7 0 1.081509 11.278834 4.989418 6 7 0 2.355131 11.067826 5.378261 7 7 0 2.183422 13.004727 4.225269 8 7 0 -0.474351 7.323279 6.509520 9 7 0 3.564404 4.010978 12.041774 10 6 0 2.971815 12.129554 4.897533 11 6 0 1.001196 12.430697 4.301017 12 6 0 0.044763 10.309821 5.235366 13 6 0 0.064246 9.133174 4.230340 14 6 0 -1.252284 8.309434 4.388229 15 6 0 -1.246107 7.079317 3.480127 16 6 0 -1.420538 7.885665 5.816480 17 6 0 -2.169493 7.369026 8.064579 18 6 0 -0.874049 7.026980 7.792589 19 6 0 2.813707 4.524039 11.323204 20 6 0 0.071485 6.388576 8.713486 21 6 0 -0.191016 6.312042 10.084743 22 6 0 0.701864 5.700259 10.942730 23 6 0 1.886963 5.155104 10.439299 24 6 0 2.162940 5.231792 9.071937 25 6 0 1.260635 5.843246 8.221560 26 6 0 0.183189 9.635531 2.803987 27 6 0 1.216707 9.193208 1.985007 28 6 0 1.305882 9.653703 0.684419 29 6 0 0.399087 10.549151 0.148836 30 6 0 -0.633366 11.001693 0.958252 31 6 0 -0.719158 10.539112 2.255737 32 1 0 4.028170 12.281090 5.043861 33 1 0 0.073609 12.798905 3.895183 34 1 0 1.028600 7.882525 5.322469 35 1 0 -2.084128 8.959704 4.117367 36 1 0 -2.727599 7.220892 8.972590 37 1 0 -1.093572 6.747598 10.489841 38 1 0 0.493965 5.647195 12.001445 39 1 0 3.079392 4.810792 8.684725 40 1 0 1.467082 5.897975 7.163124 41 1 0 1.944577 8.498226 2.371695 42 1 0 0.505980 10.884648 -0.871747 43 1 0 -1.366780 11.708184 0.598861 44 1 0 -0.910071 10.827561 5.197698 45 1 0 0.190118 9.913123 6.237514 46 1 0 -0.387990 6.452603 3.714430 47 1 0 -2.155283 6.497303 3.620370 48 1 0 -1.183230 7.378014 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831669 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655276 4.216188 4.777815 0.000000 5 N 5.378427 3.429586 5.616910 3.004803 0.000000 6 N 6.182084 4.704840 5.771498 3.121708 1.348271 7 N 7.489320 4.542719 5.744244 4.795778 2.185598 8 N 2.551627 5.223434 7.404596 2.810612 4.514181 9 N 9.329666 12.577372 13.255327 9.032123 10.426995 10 C 7.350224 5.172895 5.813051 4.229629 2.074951 11 C 6.307618 3.321079 5.597251 4.117204 1.344297 12 C 3.965814 2.911062 5.887553 2.415682 1.440250 13 C 3.993433 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790720 2.436165 3.824311 15 C 3.753698 3.991400 5.469765 2.901693 5.033060 16 C 1.733004 4.199991 7.108105 2.962737 4.296262 17 C 1.712975 6.230178 9.481898 5.006186 5.942410 18 C 2.538970 6.267989 8.774573 4.116112 5.455295 19 C 8.173558 11.465571 12.345011 8.002630 9.420436 20 C 3.976233 7.543410 9.508922 4.793166 6.229242 21 C 4.690851 8.614005 10.868123 6.119318 7.228463 22 C 6.061819 9.833696 11.685726 6.999539 8.167408 23 C 6.750435 10.111324 11.288065 6.793370 8.237113 24 C 6.282524 9.221286 9.986556 5.628575 7.375851 25 C 4.970170 7.911099 9.025932 4.496484 6.326488 26 C 5.198961 2.365698 3.614112 2.345787 2.878112 27 C 6.351665 3.615334 2.342722 2.633980 3.659863 28 C 7.500249 4.068766 1.341734 4.015355 4.606995 29 C 7.731215 3.612042 2.345440 4.924648 4.942607 30 C 6.820050 2.344409 3.600930 4.776706 4.389521 31 C 5.518307 1.357313 4.053500 3.666055 3.355980 32 H 8.263862 6.222686 6.220186 4.910166 3.112923 33 H 6.232667 2.673550 5.807739 4.648883 2.126929 34 H 4.167085 4.757822 5.715339 0.970761 3.413009 35 H 2.839176 2.352892 6.087051 3.347110 4.019962 36 H 2.445149 7.119528 10.555262 6.063904 6.844111 37 H 4.413466 8.614952 11.380516 6.625158 7.451022 38 H 6.757564 10.685087 12.732558 8.021452 9.012719 39 H 7.105230 9.670451 9.843024 5.803649 7.712483 40 H 4.909895 7.309939 8.015254 3.633739 5.816125 41 H 6.505837 4.498556 2.585435 2.239571 3.915245 42 H 8.755114 4.498987 2.583733 5.963711 5.902531 43 H 7.251832 2.556107 4.497887 5.740971 5.045339 44 H 3.700192 2.319601 6.396019 3.345315 2.052662 45 H 3.617002 3.891644 6.706849 2.577474 2.053653 46 H 4.227996 4.804098 5.416717 2.555041 5.203607 47 H 3.541538 4.577844 6.407306 3.897240 5.934151 48 H 4.647033 3.727068 4.682901 3.259807 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675358 0.000000 9 N 9.780790 11.995515 7.608463 0.000000 10 C 1.318584 1.356256 6.129832 10.830633 0.000000 11 C 2.202501 1.316399 5.756773 11.720965 2.080831 12 C 2.435731 3.585620 3.288219 9.919198 3.463119 13 C 3.210725 4.413599 2.959809 9.975295 4.228167 14 C 4.647831 5.820344 2.465270 10.012690 5.718017 15 C 5.699125 6.886754 3.135657 10.288708 6.730883 16 C 4.957202 6.459510 1.300712 8.866630 6.176392 17 C 6.431924 8.090073 2.300828 7.744168 7.689334 18 C 5.708329 7.603115 1.376160 6.844831 7.014862 19 C 8.852898 11.077003 6.466732 1.158931 9.957816 20 C 6.183377 8.269088 2.455417 5.378751 7.478786 21 C 7.159002 9.206705 3.726271 4.819549 8.411545 22 C 7.906161 10.033671 4.865288 3.500815 9.112240 23 C 7.797024 10.015919 5.071484 2.586650 8.973908 24 C 6.909376 9.160192 4.230319 3.503487 8.103027 25 C 6.048017 8.252798 2.851623 4.822716 7.314025 26 C 3.660011 4.168027 4.416995 11.331589 4.287134 27 C 4.040343 4.525592 5.179530 11.554469 4.492810 28 C 5.013264 4.953489 6.521649 12.881412 5.162896 29 C 5.607317 5.082421 7.185224 13.935886 5.627319 30 C 5.335912 4.756031 6.661275 13.759935 5.457777 31 C 4.413722 4.287573 5.338182 12.519264 4.809561 32 H 2.093536 2.144024 6.855709 10.843459 1.077154 33 H 3.225135 2.145374 6.092413 12.481196 3.138843 34 H 3.450933 5.364178 1.995171 8.158936 4.689766 35 H 5.073564 5.880972 3.315368 10.917511 6.018236 36 H 7.317940 8.950303 3.339809 7.701477 8.554786 37 H 7.529022 9.441144 4.069127 5.620883 8.761663 38 H 8.758639 10.837733 5.823069 3.479429 9.931077 39 H 7.113911 9.371770 4.865510 3.484928 8.241278 40 H 5.540914 7.723345 2.495566 5.635667 6.799243 41 H 3.976284 4.878661 4.934908 10.782841 4.541103 42 H 6.520392 5.769586 8.253939 14.945244 6.396462 43 H 6.091415 5.237919 7.413482 14.645949 6.122054 44 H 3.279005 3.905812 3.767057 10.645568 4.105402 45 H 2.599795 4.192899 2.687527 8.939271 3.800783 46 H 5.620795 7.057156 2.928833 9.535597 6.701925 47 H 6.657604 7.844541 3.443103 10.479345 7.722728 48 H 5.898798 6.796932 4.135807 11.232168 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368308 2.891597 2.505334 1.499263 2.477734 17 C 7.059616 4.642807 4.775269 3.903996 4.685486 18 C 6.701326 4.261532 4.243356 3.657515 4.328798 19 C 10.729005 8.843308 8.894514 8.885684 9.193769 20 C 7.539328 5.241583 5.256564 4.914255 5.440700 21 C 8.503575 6.289219 6.503689 6.129121 6.732226 22 C 9.460483 7.365721 7.566217 7.320380 7.834975 23 C 9.560196 7.552862 7.595954 7.511333 7.870756 24 C 8.714101 6.707632 6.562496 6.562984 6.804652 25 C 7.670233 5.508720 5.308937 5.204928 5.503891 26 C 3.274627 2.526941 1.516902 2.515738 3.005708 27 C 3.986437 3.631131 2.524537 3.557028 3.573425 28 C 4.569935 4.767812 3.792909 4.697816 4.577782 29 C 4.598191 5.104470 4.333103 5.071076 5.083690 30 C 3.985965 4.385459 3.832047 4.404096 4.703226 31 C 3.274276 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827094 3.681033 4.707062 5.884522 34 H 4.661542 2.620551 1.920116 2.501497 3.035401 35 H 4.647660 2.757702 2.158325 1.090038 2.155043 36 H 7.929033 5.585187 5.825818 4.937392 5.690520 37 H 8.659515 6.449399 6.798005 6.300332 7.019216 38 H 10.274715 8.229319 8.528000 8.252149 8.814289 39 H 9.033202 7.165638 6.900408 7.033049 7.137505 40 H 7.147388 5.020321 4.586467 4.572759 4.724556 41 H 4.480690 3.884815 2.719075 3.784439 3.663658 42 H 5.421531 6.151421 5.412401 6.114783 6.040626 43 H 4.453683 5.044309 4.676126 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157062 2.841162 4.206707 46 H 6.165349 4.168772 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088581 48 H 5.812252 4.236026 2.803391 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598854 5.685904 0.000000 20 C 3.586091 2.530680 1.466167 4.219824 0.000000 21 C 4.712333 3.018716 2.496325 3.709327 1.398252 22 C 5.963139 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195727 4.258190 1.427720 2.792104 24 C 5.521083 4.934827 3.752697 2.447982 2.416780 25 C 4.140601 3.757450 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727865 10.277355 6.743691 27 C 4.831657 7.194108 6.541545 10.561888 7.379019 28 C 6.074320 8.471407 7.885293 11.906752 8.755039 29 C 6.521302 8.908972 8.511963 12.922804 9.527378 30 C 5.825087 8.127474 7.909768 12.699391 9.051039 31 C 4.495731 6.774626 6.558642 11.440332 7.717162 32 H 7.043090 8.465467 7.693694 10.053701 7.990195 33 H 5.483045 7.204093 7.028723 11.452382 8.019250 34 H 2.498466 4.243895 3.233191 7.104566 3.827133 35 H 2.116813 4.256528 4.325155 9.776912 5.690490 36 H 3.480138 1.076062 2.205822 6.595792 2.931681 37 H 4.821038 2.725009 2.720554 4.572258 2.154458 38 H 6.850538 5.055455 4.635703 2.665088 3.396883 39 H 6.158818 5.871961 4.619208 2.667281 3.396724 40 H 3.755357 4.025082 2.674279 4.583379 2.142895 41 H 4.854459 7.114043 6.284530 9.832552 6.940995 42 H 7.578770 9.968735 9.584196 13.946318 10.596233 43 H 6.468236 8.672346 8.596870 13.568344 9.808872 44 H 3.049298 4.665470 4.602084 9.545823 5.747069 45 H 2.623369 3.921525 3.446815 7.860642 4.308937 46 H 2.745621 4.789299 4.146992 8.477244 5.020536 47 H 2.700055 4.528918 4.396535 9.376475 5.559689 48 H 3.427317 5.715046 5.377687 10.154594 6.478356 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397042 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012179 9.055083 9.015268 7.911986 6.700180 27 C 8.711401 9.628424 9.393113 8.173906 7.079461 28 C 10.088284 11.010336 10.757915 9.520415 8.445716 29 C 10.817742 11.836873 11.713375 10.535996 9.383852 30 C 10.270410 11.383226 11.420373 10.341323 9.107824 31 C 8.912933 10.044782 10.136572 9.106850 7.846132 32 H 8.879276 9.442897 9.191039 8.330491 7.694339 33 H 8.969953 10.022644 10.224549 9.403472 8.276941 34 H 5.160729 6.037911 5.861533 4.729865 3.552074 35 H 6.797320 8.060478 8.379223 7.515496 6.143627 36 H 2.914986 4.237333 5.264304 5.280508 4.285787 37 H 1.080935 2.127350 3.379672 3.861735 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861356 3.385481 2.138126 1.079769 41 H 8.296461 9.101407 8.733042 7.457246 6.460466 42 H 11.892821 12.903416 12.754394 11.557558 10.424657 43 H 10.976462 12.139608 12.262297 11.233681 9.970273 44 H 6.692545 7.867207 8.214290 7.467647 6.220860 45 H 5.283390 6.336337 6.570619 5.817288 4.652563 46 H 6.374907 7.348614 7.216840 6.058094 4.837717 47 H 6.758755 7.900349 8.039841 7.068815 5.767775 48 H 7.786847 8.873841 8.856165 7.736166 6.465985 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176862 5.176479 5.772240 6.334913 6.329216 33 H 3.348081 4.237510 4.660449 4.382059 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235663 8.262802 9.533169 9.935397 9.105486 37 H 8.309189 9.146070 10.504719 11.118283 10.447980 38 H 10.029788 10.650145 12.032722 12.826633 12.324514 39 H 8.139359 8.219573 9.518614 10.628931 10.574034 40 H 5.883858 6.142812 7.490333 8.483766 8.304231 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185173 5.163146 5.223257 4.252033 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359492 3.616196 4.721992 5.487682 5.324561 47 H 3.997925 4.616560 5.528320 5.915558 5.449094 48 H 2.664475 3.042594 3.799996 4.217545 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797023 7.017848 4.409610 3.507373 0.000000 36 H 7.756322 9.310259 8.046183 5.279221 5.197183 37 H 9.072829 9.301100 9.026081 5.700299 6.817847 38 H 10.971844 10.242419 10.818279 7.063374 8.931852 39 H 9.411403 8.364294 9.786950 4.994602 8.045879 40 H 7.099454 7.196847 7.761703 2.742028 5.591235 41 H 3.357700 5.078572 4.931265 3.150424 4.414839 42 H 3.376614 7.024977 5.155089 6.903202 5.941829 43 H 2.128704 7.013682 3.759007 6.533451 4.522014 44 H 2.962226 5.150013 2.559369 3.528066 2.456505 45 H 4.131972 4.665053 3.718579 2.379850 3.252111 46 H 4.351668 7.432437 6.365634 2.576276 3.053653 47 H 4.501210 8.585663 6.689818 3.866923 2.513063 48 H 3.200022 7.616004 5.752999 3.671860 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279496 0.000000 38 H 4.693502 2.452776 0.000000 39 H 6.293853 4.941992 4.287730 0.000000 40 H 4.756009 4.283206 4.941578 2.469165 0.000000 41 H 8.187346 8.843040 10.147155 7.398603 5.472395 42 H 10.990456 12.196698 13.897847 11.612077 9.505250 43 H 9.597236 11.068583 13.046719 11.520575 9.212972 44 H 5.528225 6.684800 8.665939 8.017273 5.815030 45 H 4.820977 5.454419 7.177281 6.353780 4.313792 46 H 5.806228 6.818436 8.372643 6.278703 3.955047 47 H 5.431149 6.955538 8.830833 7.476217 5.102139 48 H 6.719086 8.079687 9.865097 7.988496 5.618463 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232706 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380590 6.440127 6.187563 4.648969 4.321501 47 H 4.729877 6.819841 6.074910 4.773850 4.900834 48 H 3.322965 5.107482 4.707071 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392852 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245783947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847513195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000035 0.000014 -0.000021 Rot= 1.000000 -0.000001 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2613 29. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000364 0.000001238 -0.000000172 2 9 0.000001207 0.000001561 0.000000573 3 9 0.000000523 0.000000454 0.000000248 4 8 0.000000068 -0.000000167 0.000000072 5 7 0.000001242 -0.000000371 0.000000717 6 7 0.000001102 -0.000000730 0.000000730 7 7 0.000002296 -0.000000537 0.000001256 8 7 -0.000000765 0.000000157 -0.000000371 9 7 -0.000002435 -0.000002989 -0.000001063 10 6 0.000001712 -0.000001042 0.000000875 11 6 0.000001712 -0.000000216 0.000001063 12 6 0.000000843 0.000000131 0.000000376 13 6 0.000000127 0.000000480 0.000000130 14 6 0.000000132 0.000001024 -0.000000147 15 6 -0.000000613 0.000001241 -0.000000365 16 6 -0.000000060 0.000000488 -0.000000016 17 6 -0.000000698 0.000000433 -0.000000375 18 6 -0.000000649 0.000000100 -0.000000607 19 6 -0.000001967 -0.000002632 -0.000000816 20 6 -0.000001083 -0.000000695 -0.000000521 21 6 -0.000001148 -0.000000948 -0.000000557 22 6 -0.000001507 -0.000001525 -0.000000801 23 6 -0.000001736 -0.000001916 -0.000000727 24 6 -0.000001710 -0.000001654 -0.000000634 25 6 -0.000001358 -0.000001061 -0.000000639 26 6 0.000000674 0.000000638 0.000000302 27 6 0.000000539 0.000000357 0.000000177 28 6 0.000000589 0.000000799 0.000000333 29 6 0.000001292 0.000001201 0.000000438 30 6 0.000001348 0.000001523 0.000000542 31 6 0.000000949 0.000001367 0.000000424 32 1 0.000001732 -0.000001566 0.000001055 33 1 0.000001961 0.000000587 0.000000974 34 1 -0.000000289 -0.000000315 -0.000000156 35 1 0.000000188 0.000001485 -0.000000022 36 1 -0.000000774 0.000000548 -0.000000435 37 1 -0.000001043 -0.000000609 -0.000000476 38 1 -0.000001584 -0.000001690 -0.000000693 39 1 -0.000001801 -0.000002015 -0.000000790 40 1 -0.000001248 -0.000000910 -0.000000575 41 1 0.000000089 0.000000056 0.000000061 42 1 0.000001326 0.000001461 0.000000612 43 1 0.000001624 0.000001975 0.000000719 44 1 0.000000993 0.000000680 0.000000487 45 1 0.000000655 -0.000000154 0.000000298 46 1 -0.000000860 0.000000776 -0.000000533 47 1 -0.000000849 0.000001564 -0.000000591 48 1 -0.000000382 0.000001418 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002989 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000059 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= -2.96D-11 DEPred=-2.31D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 -1 Eigenvalues --- 0.00149 0.00167 0.00259 0.00356 0.00686 Eigenvalues --- 0.00862 0.01146 0.01388 0.01699 0.01750 Eigenvalues --- 0.01838 0.01883 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02232 0.02240 Eigenvalues --- 0.02246 0.02256 0.02269 0.02282 0.02295 Eigenvalues --- 0.02310 0.02318 0.02326 0.02336 0.02440 Eigenvalues --- 0.02515 0.02621 0.02782 0.03759 0.04628 Eigenvalues --- 0.04940 0.05009 0.05368 0.05506 0.05587 Eigenvalues --- 0.05704 0.06000 0.06481 0.06764 0.07241 Eigenvalues --- 0.07689 0.08207 0.08331 0.09543 0.12790 Eigenvalues --- 0.14849 0.15603 0.15876 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16015 Eigenvalues --- 0.16029 0.16131 0.16206 0.16927 0.17264 Eigenvalues --- 0.19119 0.19545 0.21064 0.22048 0.22321 Eigenvalues --- 0.22851 0.23073 0.23141 0.23852 0.24303 Eigenvalues --- 0.24460 0.24656 0.24926 0.25006 0.25032 Eigenvalues --- 0.25722 0.25846 0.25966 0.26434 0.27979 Eigenvalues --- 0.29658 0.29883 0.30658 0.31157 0.32236 Eigenvalues --- 0.33641 0.34484 0.34788 0.34992 0.35044 Eigenvalues --- 0.35139 0.35168 0.35441 0.35861 0.35953 Eigenvalues --- 0.35995 0.36034 0.36037 0.36055 0.36212 Eigenvalues --- 0.36506 0.36526 0.36603 0.37289 0.38665 Eigenvalues --- 0.39273 0.40786 0.41925 0.42831 0.42986 Eigenvalues --- 0.43598 0.44304 0.46150 0.46464 0.47251 Eigenvalues --- 0.47293 0.47607 0.47972 0.48226 0.48364 Eigenvalues --- 0.48874 0.50193 0.51153 0.52155 0.52830 Eigenvalues --- 0.53228 0.53700 0.55030 0.56269 0.61247 Eigenvalues --- 0.64553 0.69456 1.29439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.66325656D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45366 0.54634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 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0.00000 0.00000 0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.748198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090862 6.694016 2 9 0 -1.723579 11.016836 3.033694 3 9 0 2.311099 9.211236 -0.086301 4 8 0 1.182473 8.320962 4.470137 5 7 0 1.081519 11.278831 4.989415 6 7 0 2.355139 11.067819 5.378260 7 7 0 2.183440 13.004716 4.225261 8 7 0 -0.474354 7.323286 6.509524 9 7 0 3.564413 4.010990 12.041773 10 6 0 2.971829 12.129542 4.897528 11 6 0 1.001211 12.430692 4.301010 12 6 0 0.044768 10.309824 5.235366 13 6 0 0.064244 9.133175 4.230341 14 6 0 -1.252288 8.309441 4.388233 15 6 0 -1.246118 7.079324 3.480131 16 6 0 -1.420541 7.885671 5.816484 17 6 0 -2.169499 7.369022 8.064580 18 6 0 -0.874053 7.026980 7.792591 19 6 0 2.813714 4.524048 11.323203 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191040 6.311999 10.084738 22 6 0 0.701843 5.700218 10.942724 23 6 0 1.886967 5.155110 10.439299 24 6 0 2.162964 5.231841 9.071943 25 6 0 1.260656 5.843292 8.221567 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216700 9.193200 1.985006 28 6 0 1.305874 9.653692 0.684417 29 6 0 0.399084 10.549144 0.148834 30 6 0 -0.633365 11.001693 0.958252 31 6 0 -0.719157 10.539114 2.255738 32 1 0 4.028184 12.281074 5.043857 33 1 0 0.073627 12.798903 3.895174 34 1 0 1.028595 7.882524 5.322470 35 1 0 -2.084130 8.959714 4.117373 36 1 0 -2.727606 7.220887 8.972590 37 1 0 -1.093615 6.747517 10.489833 38 1 0 0.493928 5.647120 12.001434 39 1 0 3.079433 4.810877 8.684735 40 1 0 1.467119 5.898054 7.163137 41 1 0 1.944568 8.498215 2.371693 42 1 0 0.505976 10.884638 -0.871750 43 1 0 -1.366777 11.708187 0.598861 44 1 0 -0.910064 10.827568 5.197699 45 1 0 0.190123 9.913126 6.237514 46 1 0 -0.388002 6.452607 3.714431 47 1 0 -2.155295 6.497312 3.620378 48 1 0 -1.183244 7.378020 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831678 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777814 0.000000 5 N 5.378438 3.429586 5.616913 3.004802 0.000000 6 N 6.182093 4.704841 5.771505 3.121708 1.348271 7 N 7.489333 4.542718 5.744245 4.795775 2.185598 8 N 2.551627 5.223435 7.404594 2.810611 4.514179 9 N 9.329667 12.577369 13.255320 9.032118 10.426985 10 C 7.350235 5.172895 5.813057 4.229627 2.074951 11 C 6.307631 3.321078 5.597250 4.117201 1.344296 12 C 3.965825 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753692 3.991400 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230185 9.481897 5.006189 5.942421 18 C 2.538971 6.267994 8.774572 4.116113 5.455300 19 C 8.173560 11.465569 12.345004 8.002625 9.420428 20 C 3.976234 7.543413 9.508920 4.793165 6.229243 21 C 4.690852 8.614022 10.868132 6.119331 7.228495 22 C 6.061819 9.833710 11.685732 6.999549 8.167433 23 C 6.750436 10.111323 11.288060 6.793366 8.237108 24 C 6.282526 9.221271 9.986539 5.628557 7.375815 25 C 4.970172 7.911084 9.025915 4.496464 6.326451 26 C 5.198965 2.365698 3.614112 2.345787 2.878113 27 C 6.351666 3.615334 2.342722 2.633979 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924647 4.942609 30 C 6.820055 2.344409 3.600930 4.776706 4.389522 31 C 5.518313 1.357313 4.053500 3.666055 3.355981 32 H 8.263873 6.222687 6.220194 4.910165 3.112923 33 H 6.232682 2.673548 5.807735 4.648880 2.126930 34 H 4.167087 4.757822 5.715338 0.970761 3.413009 35 H 2.839177 2.352894 6.087051 3.347110 4.019962 36 H 2.445148 7.119535 10.555261 6.063907 6.844124 37 H 4.413466 8.614984 11.380536 6.625183 7.451082 38 H 6.757564 10.685109 12.732571 8.021469 9.012760 39 H 7.105232 9.670425 9.842996 5.803619 7.712424 40 H 4.909899 7.309910 8.015225 3.633697 5.816057 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755117 4.498988 2.583733 5.963711 5.902533 43 H 7.251838 2.556107 4.497887 5.740971 5.045340 44 H 3.700205 2.319600 6.396020 3.345315 2.052662 45 H 3.617013 3.891644 6.706849 2.577473 2.053653 46 H 4.227991 4.804098 5.416710 2.555040 5.203606 47 H 3.541527 4.577846 6.407303 3.897240 5.934151 48 H 4.647027 3.727068 4.682898 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675356 0.000000 9 N 9.780776 11.995501 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830617 0.000000 11 C 2.202501 1.316399 5.756772 11.720955 2.080831 12 C 2.435731 3.585620 3.288218 9.919192 3.463119 13 C 3.210726 4.413597 2.959808 9.975291 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699126 6.886752 3.135659 10.288711 6.730883 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431933 8.090086 2.300827 7.744171 7.689344 18 C 5.708332 7.603120 1.376160 6.844832 7.014865 19 C 8.852885 11.076992 6.466732 1.158931 9.957803 20 C 6.183376 8.269089 2.455416 5.378752 7.478786 21 C 7.159035 9.206741 3.726274 4.819549 8.411580 22 C 7.906186 10.033699 4.865290 3.500815 9.112268 23 C 7.797014 10.015911 5.071484 2.586650 8.973899 24 C 6.909332 9.160149 4.230316 3.503487 8.102980 25 C 6.047973 8.252757 2.851619 4.822717 7.313979 26 C 3.660014 4.168026 4.416994 11.331585 4.287136 27 C 4.040348 4.525592 5.179528 11.554463 4.492813 28 C 5.013270 4.953490 6.521647 12.881406 5.162901 29 C 5.607323 5.082422 7.185223 13.935880 5.627324 30 C 5.335916 4.756032 6.661275 13.759931 5.457780 31 C 4.413725 4.287573 5.338182 12.519259 4.809563 32 H 2.093536 2.144024 6.855705 10.843440 1.077154 33 H 3.225135 2.145373 6.092413 12.481189 3.138843 34 H 3.450933 5.364176 1.995170 8.158932 4.689765 35 H 5.073564 5.880972 3.315368 10.917510 6.018237 36 H 7.317950 8.950317 3.339809 7.701482 8.554799 37 H 7.529084 9.441213 4.069135 5.620882 8.761730 38 H 8.758683 10.837783 5.823073 3.479429 9.931126 39 H 7.113839 9.371697 4.865505 3.484928 8.241200 40 H 5.540834 7.723269 2.495558 5.635667 6.799161 41 H 3.976290 4.878660 4.934906 10.782835 4.541106 42 H 6.520398 5.769587 8.253938 14.945238 6.396467 43 H 6.091418 5.237919 7.413482 14.645944 6.122056 44 H 3.279005 3.905813 3.767058 10.645563 4.105402 45 H 2.599794 4.192899 2.687525 8.939265 3.800783 46 H 5.620794 7.057152 2.928837 9.535602 6.701923 47 H 6.657604 7.844540 3.443103 10.479348 7.722727 48 H 5.898801 6.796931 4.135809 11.232171 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549150 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059629 4.642817 4.775273 3.903996 4.685480 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728997 8.843304 8.894511 8.885683 9.193772 20 C 7.539330 5.241585 5.256565 4.914255 5.440700 21 C 8.503609 6.289246 6.503704 6.129126 6.732221 22 C 9.460510 7.365741 7.566228 7.320383 7.834971 23 C 9.560190 7.552860 7.595952 7.511333 7.870758 24 C 8.714065 6.707607 6.562480 6.562980 6.804659 25 C 7.670197 5.508692 5.308919 5.204923 5.503899 26 C 3.274625 2.526941 1.516902 2.515738 3.005707 27 C 3.986436 3.631131 2.524537 3.557027 3.573422 28 C 4.569934 4.767812 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827095 3.681031 4.707062 5.884520 34 H 4.661540 2.620551 1.920116 2.501496 3.035401 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929048 5.585198 5.825822 4.937392 5.690514 37 H 8.659579 6.449448 6.798033 6.300342 7.019208 38 H 10.274761 8.229352 8.528019 8.252154 8.814282 39 H 9.033140 7.165595 6.900381 7.033042 7.137517 40 H 7.147321 5.020269 4.586432 4.572751 4.724572 41 H 4.480688 3.884816 2.719074 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040623 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206707 46 H 6.165345 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743691 27 C 4.831656 7.194108 6.541545 10.561882 7.379017 28 C 6.074319 8.471408 7.885293 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922799 9.527378 30 C 5.825088 8.127478 7.909770 12.699387 9.051040 31 C 4.495733 6.774631 6.558645 11.440329 7.717163 32 H 7.043091 8.465477 7.693697 10.053685 7.990194 33 H 5.483048 7.204108 7.028731 11.452376 8.019254 34 H 2.498465 4.243896 3.233191 7.104562 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114042 6.284528 9.832546 6.940993 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672351 8.596873 13.568340 9.808873 44 H 3.049301 4.665482 4.602090 9.545820 5.747072 45 H 2.623371 3.921537 3.446821 7.860637 4.308940 46 H 2.745621 4.789294 4.146991 8.477248 5.020537 47 H 2.700053 4.528908 4.396531 9.376477 5.559687 48 H 3.427317 5.715041 5.377687 10.154597 6.478357 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012192 9.055093 9.015266 7.911970 6.700163 27 C 8.711412 9.628432 9.393109 8.173889 7.079443 28 C 10.088295 11.010344 10.757911 9.520397 8.445699 29 C 10.817755 11.836883 11.713371 10.535979 9.383836 30 C 10.270424 11.383237 11.420370 10.341307 9.107808 31 C 8.912949 10.044794 10.136571 9.106834 7.846116 32 H 8.879312 9.442925 9.191027 8.330439 7.694290 33 H 8.969987 10.022671 10.224547 9.403441 8.276911 34 H 5.160741 6.037920 5.861530 4.729848 3.552054 35 H 6.797325 8.060482 8.379223 7.515491 6.143622 36 H 2.914982 4.237332 5.264309 5.280516 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101413 8.733037 7.457228 6.460448 42 H 11.892833 12.903425 12.754390 11.557541 10.424641 43 H 10.976477 12.139620 12.262295 11.233665 9.970258 44 H 6.692571 7.867228 8.214288 7.467625 6.220837 45 H 5.283420 6.336359 6.570616 5.817260 4.652532 46 H 6.374902 7.348610 7.216844 6.058105 4.837728 47 H 6.758741 7.900338 8.039842 7.068828 5.767790 48 H 7.786844 8.873839 8.856167 7.736173 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176864 5.176483 5.772246 6.334919 6.329220 33 H 3.348077 4.237506 4.660445 4.382055 3.515013 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235667 8.262802 9.533169 9.935399 9.105490 37 H 8.309216 9.146093 10.504742 11.118309 10.448009 38 H 10.029806 10.650161 12.032737 12.826650 12.324533 39 H 8.139331 8.219544 9.518585 10.628903 10.574006 40 H 5.883825 6.142779 7.490303 8.483736 8.304201 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616190 4.721986 5.487677 5.324557 47 H 3.997925 4.616558 5.528318 5.915557 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774538 0.000000 33 H 2.902224 4.150439 0.000000 34 H 4.417800 5.331267 5.207679 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756327 9.310271 8.046200 5.279222 5.197183 37 H 9.072859 9.301169 9.026144 5.700321 6.817858 38 H 10.971863 10.242470 10.818323 7.063389 8.931858 39 H 9.411376 8.364208 9.786896 4.994575 8.045871 40 H 7.099423 7.196760 7.761645 2.741985 5.591226 41 H 3.357700 5.078577 4.931262 3.150424 4.414838 42 H 3.376614 7.024983 5.155085 6.903201 5.941830 43 H 2.128704 7.013686 3.759003 6.533451 4.522015 44 H 2.962226 5.150014 2.559371 3.528066 2.456504 45 H 4.131972 4.665052 3.718580 2.379850 3.252110 46 H 4.351665 7.432436 6.365630 2.576276 3.053653 47 H 4.501211 8.585663 6.689817 3.866921 2.513064 48 H 3.200021 7.616006 5.752996 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279481 0.000000 38 H 4.693498 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941578 2.469164 0.000000 41 H 8.187345 8.843060 10.147168 7.398573 5.472361 42 H 10.990458 12.196723 13.897864 11.612049 9.505221 43 H 9.597242 11.068613 13.046740 11.520548 9.212943 44 H 5.528238 6.684849 8.665971 8.017236 5.814985 45 H 4.820989 5.454474 7.177317 6.353735 4.313734 46 H 5.806224 6.818426 8.372636 6.278719 3.955069 47 H 5.431139 6.955514 8.830816 7.476239 5.102169 48 H 6.719081 8.079682 9.865093 7.988505 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380583 6.440121 6.187559 4.648969 4.321500 47 H 4.729874 6.819840 6.074911 4.773851 4.900833 48 H 3.322965 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245737394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847466630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2909 2707. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000001186 -0.000000275 2 9 0.000001245 0.000001529 0.000000521 3 9 0.000000562 0.000000444 0.000000231 4 8 -0.000000041 -0.000000151 -0.000000017 5 7 0.000001253 -0.000000130 0.000000639 6 7 0.000001222 -0.000000941 0.000000720 7 7 0.000001980 -0.000000539 0.000001164 8 7 -0.000000612 0.000000096 -0.000000227 9 7 -0.000002282 -0.000003109 -0.000000925 10 6 0.000001691 -0.000001095 0.000001012 11 6 0.000001825 -0.000000006 0.000000974 12 6 0.000000765 0.000000152 0.000000434 13 6 0.000000347 0.000000455 0.000000127 14 6 -0.000000056 0.000000970 -0.000000106 15 6 -0.000000572 0.000001200 -0.000000427 16 6 -0.000000349 0.000000747 -0.000000288 17 6 -0.000000508 0.000000463 -0.000000405 18 6 -0.000000769 -0.000000052 -0.000000325 19 6 -0.000002120 -0.000002519 -0.000000926 20 6 -0.000001123 -0.000000650 -0.000000595 21 6 -0.000001169 -0.000000885 -0.000000623 22 6 -0.000001506 -0.000001501 -0.000000663 23 6 -0.000001739 -0.000001913 -0.000000797 24 6 -0.000001669 -0.000001707 -0.000000746 25 6 -0.000001361 -0.000001105 -0.000000538 26 6 0.000000596 0.000000740 0.000000240 27 6 0.000000435 0.000000448 0.000000219 28 6 0.000000689 0.000000728 0.000000341 29 6 0.000001136 0.000001275 0.000000489 30 6 0.000001311 0.000001533 0.000000593 31 6 0.000001074 0.000001241 0.000000441 32 1 0.000001744 -0.000001575 0.000001068 33 1 0.000002060 0.000000482 0.000001055 34 1 -0.000000287 -0.000000282 -0.000000125 35 1 0.000000253 0.000001430 0.000000010 36 1 -0.000000748 0.000000541 -0.000000442 37 1 -0.000001020 -0.000000574 -0.000000479 38 1 -0.000001574 -0.000001665 -0.000000698 39 1 -0.000001840 -0.000002035 -0.000000782 40 1 -0.000001259 -0.000000941 -0.000000591 41 1 0.000000115 0.000000022 0.000000054 42 1 0.000001336 0.000001468 0.000000582 43 1 0.000001653 0.000001958 0.000000707 44 1 0.000001079 0.000000625 0.000000510 45 1 0.000000608 -0.000000123 0.000000336 46 1 -0.000000871 0.000000758 -0.000000535 47 1 -0.000000849 0.000001579 -0.000000595 48 1 -0.000000399 0.000001429 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000020 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= 2.14D-11 DEPred=-2.75D-11 R=-7.78D-01 Trust test=-7.78D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 1 Eigenvalues --- 0.00148 0.00231 0.00250 0.00353 0.00683 Eigenvalues --- 0.00865 0.01143 0.01383 0.01700 0.01741 Eigenvalues --- 0.01838 0.01878 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02241 Eigenvalues --- 0.02245 0.02256 0.02269 0.02282 0.02295 Eigenvalues --- 0.02311 0.02318 0.02324 0.02336 0.02442 Eigenvalues --- 0.02514 0.02622 0.02778 0.03754 0.04629 Eigenvalues --- 0.04836 0.05013 0.05362 0.05489 0.05586 Eigenvalues --- 0.05704 0.05998 0.06471 0.06763 0.07202 Eigenvalues --- 0.07700 0.08197 0.08317 0.09540 0.12792 Eigenvalues --- 0.14726 0.15591 0.15883 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16015 Eigenvalues --- 0.16029 0.16129 0.16206 0.16916 0.17273 Eigenvalues --- 0.19108 0.19557 0.20993 0.22048 0.22296 Eigenvalues --- 0.22872 0.23008 0.23167 0.23826 0.24316 Eigenvalues --- 0.24459 0.24663 0.24927 0.25007 0.25038 Eigenvalues --- 0.25672 0.25804 0.25961 0.26473 0.27958 Eigenvalues --- 0.29639 0.29857 0.30663 0.31168 0.32234 Eigenvalues --- 0.33655 0.34380 0.34777 0.34989 0.35042 Eigenvalues --- 0.35137 0.35172 0.35437 0.35861 0.35953 Eigenvalues --- 0.35994 0.36031 0.36035 0.36055 0.36205 Eigenvalues --- 0.36505 0.36527 0.36594 0.37272 0.38547 Eigenvalues --- 0.39223 0.40777 0.41878 0.42797 0.42982 Eigenvalues --- 0.43571 0.44278 0.46151 0.46464 0.47220 Eigenvalues --- 0.47269 0.47608 0.47976 0.48231 0.48364 Eigenvalues --- 0.48879 0.50109 0.51100 0.52154 0.52877 Eigenvalues --- 0.53216 0.53678 0.55035 0.56262 0.61214 Eigenvalues --- 0.64391 0.69138 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.95672794D-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= 1.47948435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08048 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 -0.00000 -0.00000 1.20135 D6 -0.89672 0.00000 0.00000 -0.00000 -0.00000 -0.89672 D7 -2.97702 0.00000 0.00000 -0.00000 -0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.950436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900788 8.090858 6.694013 2 9 0 -1.723579 11.016834 3.033697 3 9 0 2.311102 9.211245 -0.086301 4 8 0 1.182475 8.320959 4.470135 5 7 0 1.081516 11.278831 4.989416 6 7 0 2.355138 11.067820 5.378253 7 7 0 2.183428 13.004723 4.225266 8 7 0 -0.474352 7.323282 6.509522 9 7 0 3.564408 4.010990 12.041777 10 6 0 2.971823 12.129547 4.897524 11 6 0 1.001201 12.430695 4.301018 12 6 0 0.044769 10.309819 5.235367 13 6 0 0.064246 9.133173 4.230340 14 6 0 -1.252286 8.309437 4.388231 15 6 0 -1.246113 7.079321 3.480128 16 6 0 -1.420539 7.885667 5.816481 17 6 0 -2.169497 7.369020 8.064578 18 6 0 -0.874052 7.026978 7.792589 19 6 0 2.813710 4.524048 11.323206 20 6 0 0.071483 6.388576 8.713487 21 6 0 -0.191029 6.312021 10.084740 22 6 0 0.701852 5.700241 10.942727 23 6 0 1.886964 5.155110 10.439301 24 6 0 2.162952 5.231818 9.071942 25 6 0 1.260645 5.843269 8.221565 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216703 9.193203 1.985005 28 6 0 1.305877 9.653698 0.684417 29 6 0 0.399085 10.549150 0.148836 30 6 0 -0.633364 11.001696 0.958255 31 6 0 -0.719156 10.539115 2.255739 32 1 0 4.028179 12.281081 5.043848 33 1 0 0.073614 12.798906 3.895189 34 1 0 1.028598 7.882521 5.322468 35 1 0 -2.084128 8.959709 4.117370 36 1 0 -2.727604 7.220885 8.972587 37 1 0 -1.093595 6.747557 10.489836 38 1 0 0.493945 5.647160 12.001440 39 1 0 3.079413 4.810837 8.684733 40 1 0 1.467101 5.898014 7.163132 41 1 0 1.944571 8.498218 2.371691 42 1 0 0.505978 10.884647 -0.871747 43 1 0 -1.366777 11.708190 0.598866 44 1 0 -0.910065 10.827561 5.197702 45 1 0 0.190126 9.913120 6.237514 46 1 0 -0.387998 6.452604 3.714428 47 1 0 -2.155290 6.497308 3.620373 48 1 0 -1.183238 7.378017 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831674 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378435 3.429582 5.616912 3.004804 0.000000 6 N 6.182094 4.704835 5.771495 3.121708 1.348271 7 N 7.489328 4.542713 5.744248 4.795780 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514179 9 N 9.329666 12.577367 13.255327 9.032121 10.426987 10 C 7.350234 5.172889 5.813050 4.229630 2.074951 11 C 6.307624 3.321074 5.597256 4.117206 1.344296 12 C 3.965822 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790719 2.436165 3.824311 15 C 3.753694 3.991402 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296263 17 C 1.712975 6.230180 9.481898 5.006189 5.942417 18 C 2.538971 6.267990 8.774573 4.116114 5.455298 19 C 8.173559 11.465567 12.345011 8.002628 9.420429 20 C 3.976233 7.543409 9.508923 4.793166 6.229242 21 C 4.690851 8.614011 10.868129 6.119325 7.228478 22 C 6.061819 9.833699 11.685731 6.999544 8.167419 23 C 6.750435 10.111321 11.288065 6.793368 8.237108 24 C 6.282525 9.221276 9.986551 5.628566 7.375831 25 C 4.970171 7.911089 9.025927 4.496475 6.326468 26 C 5.198963 2.365698 3.614112 2.345787 2.878111 27 C 6.351665 3.615334 2.342722 2.633980 3.659864 28 C 7.500249 4.068766 1.341734 4.015355 4.606995 29 C 7.731216 3.612043 2.345440 4.924648 4.942606 30 C 6.820052 2.344409 3.600930 4.776706 4.389519 31 C 5.518310 1.357313 4.053500 3.666055 3.355977 32 H 8.263873 6.222680 6.220183 4.910167 3.112923 33 H 6.232672 2.673546 5.807747 4.648886 2.126929 34 H 4.167088 4.757822 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119531 10.555262 6.063907 6.844120 37 H 4.413466 8.614965 11.380528 6.625172 7.451052 38 H 6.757563 10.685094 12.732567 8.021461 9.012738 39 H 7.105231 9.670436 9.843014 5.803634 7.712451 40 H 4.909897 7.309923 8.015242 3.633718 5.816090 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902530 43 H 7.251834 2.556107 4.497887 5.740971 5.045336 44 H 3.700198 2.319601 6.396021 3.345315 2.052662 45 H 3.617013 3.891644 6.706848 2.577472 2.053653 46 H 4.227992 4.804099 5.416714 2.555040 5.203607 47 H 3.541530 4.577846 6.407304 3.897239 5.934151 48 H 4.647029 3.727070 4.682898 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827769 6.675357 0.000000 9 N 9.780784 11.995507 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830627 0.000000 11 C 2.202501 1.316399 5.756771 11.720956 2.080831 12 C 2.435732 3.585620 3.288216 9.919190 3.463119 13 C 3.210724 4.413599 2.959808 9.975291 4.228167 14 C 4.647831 5.820343 2.465270 10.012690 5.718017 15 C 5.699124 6.886754 3.135660 10.288713 6.730883 16 C 4.957205 6.459511 1.300712 8.866630 6.176394 17 C 6.431935 8.090081 2.300827 7.744169 7.689344 18 C 5.708335 7.603118 1.376160 6.844831 7.014867 19 C 8.852893 11.076997 6.466732 1.158931 9.957811 20 C 6.183380 8.269089 2.455416 5.378751 7.478789 21 C 7.159023 9.206722 3.726272 4.819549 8.411566 22 C 7.906177 10.033684 4.865288 3.500815 9.112257 23 C 7.797021 10.015915 5.071484 2.586650 8.973906 24 C 6.909355 9.160171 4.230318 3.503487 8.103005 25 C 6.047996 8.252778 2.851621 4.822716 7.314004 26 C 3.660008 4.168027 4.416994 11.331587 4.287131 27 C 4.040341 4.525595 5.179530 11.554467 4.492809 28 C 5.013261 4.953491 6.521649 12.881411 5.162894 29 C 5.607313 5.082420 7.185224 13.935884 5.627315 30 C 5.335907 4.756027 6.661275 13.759932 5.457771 31 C 4.413718 4.287569 5.338181 12.519260 4.809556 32 H 2.093536 2.144024 6.855710 10.843454 1.077154 33 H 3.225135 2.145373 6.092411 12.481187 3.138843 34 H 3.450934 5.364180 1.995171 8.158934 4.689768 35 H 5.073563 5.880970 3.315368 10.917510 6.018235 36 H 7.317952 8.950312 3.339809 7.701479 8.554798 37 H 7.529058 9.441178 4.069130 5.620882 8.761700 38 H 8.758664 10.837757 5.823071 3.479429 9.931105 39 H 7.113875 9.371734 4.865508 3.484928 8.241240 40 H 5.540875 7.723308 2.495563 5.635667 6.799203 41 H 3.976284 4.878666 4.934908 10.782841 4.541105 42 H 6.520387 5.769584 8.253939 14.945243 6.396457 43 H 6.091409 5.237913 7.413481 14.645945 6.122046 44 H 3.279005 3.905811 3.767053 10.645558 4.105402 45 H 2.599796 4.192899 2.687524 8.939261 3.800784 46 H 5.620794 7.057156 2.928837 9.535603 6.701925 47 H 6.657603 7.844540 3.443104 10.479350 7.722727 48 H 5.898797 6.796932 4.135809 11.232172 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368308 2.891598 2.505335 1.499263 2.477734 17 C 7.059621 4.642812 4.775272 3.903996 4.685482 18 C 6.701328 4.261533 4.243357 3.657515 4.328798 19 C 10.728997 8.843301 8.894512 8.885684 9.193773 20 C 7.539327 5.241581 5.256564 4.914255 5.440701 21 C 8.503588 6.289230 6.503696 6.129123 6.732225 22 C 9.460493 7.365727 7.566222 7.320382 7.834974 23 C 9.560190 7.552857 7.595952 7.511333 7.870759 24 C 8.714081 6.707615 6.562487 6.562982 6.804658 25 C 7.670213 5.508702 5.308927 5.204926 5.503897 26 C 3.274628 2.526941 1.516902 2.515738 3.005708 27 C 3.986441 3.631131 2.524537 3.557027 3.573423 28 C 4.569939 4.767812 3.792909 4.697815 4.577780 29 C 4.598192 5.104470 4.333103 5.071076 5.083690 30 C 3.985964 4.385458 3.832047 4.404096 4.703226 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827094 3.681035 4.707062 5.884523 34 H 4.661544 2.620550 1.920116 2.501497 3.035401 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929040 5.585193 5.825821 4.937392 5.690516 37 H 8.659544 6.449421 6.798018 6.300337 7.019212 38 H 10.274734 8.229332 8.528008 8.252151 8.814287 39 H 9.033169 7.165612 6.900393 7.033046 7.137514 40 H 7.147354 5.020292 4.586449 4.572756 4.724567 41 H 4.480695 3.884816 2.719075 3.784438 3.663655 42 H 5.421532 6.151421 5.412401 6.114783 6.040625 43 H 4.453680 5.044308 4.676125 5.091554 5.453684 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165349 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757451 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277353 6.743691 27 C 4.831657 7.194108 6.541545 10.561886 7.379019 28 C 6.074320 8.471407 7.885293 11.906751 8.755039 29 C 6.521302 8.908973 8.511964 12.922802 9.527378 30 C 5.825088 8.127476 7.909768 12.699388 9.051039 31 C 4.495732 6.774628 6.558643 11.440329 7.717161 32 H 7.043093 8.465479 7.693701 10.053697 7.990200 33 H 5.483045 7.204097 7.028723 11.452373 8.019247 34 H 2.498466 4.243898 3.233192 7.104564 3.827134 35 H 2.116813 4.256528 4.325155 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821041 2.725007 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665088 3.396883 39 H 6.158816 5.871963 4.619208 2.667281 3.396724 40 H 3.755355 4.025085 2.674279 4.583379 2.142896 41 H 4.854459 7.114043 6.284530 9.832551 6.940996 42 H 7.578770 9.968736 9.584196 13.946317 10.596233 43 H 6.468237 8.672348 8.596870 13.568340 9.808871 44 H 3.049297 4.665474 4.602082 9.545814 5.747065 45 H 2.623372 3.921534 3.446817 7.860633 4.308935 46 H 2.745621 4.789296 4.146993 8.477250 5.020538 47 H 2.700054 4.528912 4.396534 9.376479 5.559690 48 H 3.427317 5.715043 5.377688 10.154598 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012185 9.055087 9.015267 7.911978 6.700171 27 C 8.711408 9.628429 9.393113 8.173899 7.079453 28 C 10.088290 11.010341 10.757914 9.520408 8.445709 29 C 10.817748 11.836878 11.713374 10.535989 9.383845 30 C 10.270416 11.383230 11.420371 10.341315 9.107816 31 C 8.912939 10.044786 10.136570 9.106841 7.846123 32 H 8.879301 9.442917 9.191038 8.330469 7.694319 33 H 8.969964 10.022651 10.224542 9.403453 8.276923 34 H 5.160736 6.037916 5.861531 4.729856 3.552064 35 H 6.797322 8.060479 8.379222 7.515494 6.143625 36 H 2.914983 4.237332 5.264306 5.280511 4.285790 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296468 9.101412 8.733042 7.457240 6.460459 42 H 11.892827 12.903420 12.754393 11.557551 10.424650 43 H 10.976467 12.139611 12.262294 11.233673 9.970265 44 H 6.692552 7.867211 8.214282 7.467630 6.220843 45 H 5.283402 6.336343 6.570611 5.817268 4.652543 46 H 6.374906 7.348614 7.216845 6.058103 4.837726 47 H 6.758750 7.900345 8.039845 7.068825 5.767785 48 H 7.786846 8.873842 8.856168 7.736172 6.465991 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772236 6.334907 6.329209 33 H 3.348085 4.237517 4.660457 4.382064 3.515019 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235665 8.262803 9.533169 9.935398 9.105487 37 H 8.309202 9.146082 10.504731 11.118295 10.447993 38 H 10.029796 10.650154 12.032730 12.826641 12.324521 39 H 8.139345 8.219560 9.518602 10.628919 10.574020 40 H 5.883842 6.142798 7.490320 8.483753 8.304217 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359491 3.616193 4.721989 5.487681 5.324560 47 H 3.997925 4.616558 5.528319 5.915558 5.449095 48 H 2.664475 3.042592 3.799994 4.217545 3.951586 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331270 5.207683 0.000000 35 H 2.797023 7.017846 4.409608 3.507373 0.000000 36 H 7.756324 9.310273 8.046187 5.279223 5.197183 37 H 9.072842 9.301142 9.026105 5.700311 6.817852 38 H 10.971851 10.242451 10.818293 7.063382 8.931854 39 H 9.411389 8.364254 9.786920 4.994588 8.045875 40 H 7.099439 7.196806 7.761673 2.742006 5.591231 41 H 3.357700 5.078573 4.931272 3.150424 4.414838 42 H 3.376614 7.024970 5.155095 6.903202 5.941828 43 H 2.128704 7.013674 3.759007 6.533451 4.522014 44 H 2.962228 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718578 2.379848 3.252113 46 H 4.351668 7.432437 6.365635 2.576276 3.053653 47 H 4.501212 8.585662 6.689819 3.866922 2.513064 48 H 3.200023 7.616003 5.753002 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279489 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293857 4.941992 4.287730 0.000000 40 H 4.756014 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843052 10.147164 7.398591 5.472380 42 H 10.990456 12.196710 13.897855 11.612065 9.505238 43 H 9.597238 11.068596 13.046727 11.520561 9.212958 44 H 5.528229 6.684818 8.665948 8.017249 5.815003 45 H 4.820986 5.454445 7.177295 6.353751 4.313758 46 H 5.806225 6.818432 8.372642 6.278715 3.955062 47 H 5.431143 6.955527 8.830826 7.476232 5.102157 48 H 6.719083 8.079684 9.865096 7.988504 5.618472 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380586 6.440125 6.187562 4.648968 4.321500 47 H 4.729874 6.819841 6.074912 4.773850 4.900835 48 H 3.322963 5.107482 4.707072 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246496640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848225871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000016 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001172 -0.000000180 2 9 0.000001213 0.000001532 0.000000546 3 9 0.000000527 0.000000457 0.000000258 4 8 -0.000000003 -0.000000148 0.000000002 5 7 0.000001240 -0.000000338 0.000000734 6 7 0.000001104 -0.000000808 0.000000702 7 7 0.000002262 -0.000000540 0.000001193 8 7 -0.000000616 0.000000164 -0.000000470 9 7 -0.000002396 -0.000003025 -0.000001036 10 6 0.000001661 -0.000001020 0.000000935 11 6 0.000001801 -0.000000111 0.000001033 12 6 0.000000863 0.000000193 0.000000414 13 6 0.000000230 0.000000452 0.000000147 14 6 0.000000000 0.000000990 -0.000000135 15 6 -0.000000588 0.000001218 -0.000000401 16 6 -0.000000188 0.000000628 -0.000000121 17 6 -0.000000773 0.000000524 -0.000000348 18 6 -0.000000780 0.000000046 -0.000000538 19 6 -0.000002039 -0.000002574 -0.000000863 20 6 -0.000001086 -0.000000704 -0.000000481 21 6 -0.000001193 -0.000000919 -0.000000459 22 6 -0.000001479 -0.000001538 -0.000000728 23 6 -0.000001721 -0.000001939 -0.000000696 24 6 -0.000001640 -0.000001708 -0.000000634 25 6 -0.000001284 -0.000001096 -0.000000688 26 6 0.000000659 0.000000664 0.000000302 27 6 0.000000479 0.000000415 0.000000186 28 6 0.000000680 0.000000750 0.000000297 29 6 0.000001189 0.000001236 0.000000483 30 6 0.000001323 0.000001540 0.000000542 31 6 0.000001013 0.000001314 0.000000444 32 1 0.000001711 -0.000001580 0.000001065 33 1 0.000001955 0.000000545 0.000000991 34 1 -0.000000290 -0.000000299 -0.000000137 35 1 0.000000237 0.000001443 -0.000000003 36 1 -0.000000746 0.000000537 -0.000000445 37 1 -0.000001028 -0.000000593 -0.000000500 38 1 -0.000001589 -0.000001679 -0.000000712 39 1 -0.000001809 -0.000002021 -0.000000804 40 1 -0.000001262 -0.000000910 -0.000000604 41 1 0.000000114 0.000000028 0.000000066 42 1 0.000001332 0.000001464 0.000000595 43 1 0.000001640 0.000001968 0.000000710 44 1 0.000001044 0.000000652 0.000000506 45 1 0.000000607 -0.000000140 0.000000319 46 1 -0.000000868 0.000000759 -0.000000535 47 1 -0.000000846 0.000001578 -0.000000595 48 1 -0.000000393 0.000001423 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000036 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= 5.00D-12 DEPred=-1.95D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 1 Eigenvalues --- 0.00156 0.00177 0.00264 0.00356 0.00684 Eigenvalues --- 0.00863 0.01144 0.01384 0.01699 0.01746 Eigenvalues --- 0.01836 0.01874 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02240 Eigenvalues --- 0.02247 0.02256 0.02269 0.02282 0.02295 Eigenvalues --- 0.02310 0.02318 0.02326 0.02336 0.02440 Eigenvalues --- 0.02514 0.02621 0.02781 0.03759 0.04625 Eigenvalues --- 0.04904 0.05008 0.05365 0.05505 0.05585 Eigenvalues --- 0.05704 0.06000 0.06480 0.06760 0.07234 Eigenvalues --- 0.07685 0.08200 0.08314 0.09543 0.12792 Eigenvalues --- 0.14805 0.15597 0.15885 0.15922 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16015 Eigenvalues --- 0.16029 0.16132 0.16211 0.16927 0.17269 Eigenvalues --- 0.19099 0.19556 0.21054 0.22048 0.22309 Eigenvalues --- 0.22865 0.23055 0.23152 0.23868 0.24308 Eigenvalues --- 0.24474 0.24662 0.24932 0.25007 0.25037 Eigenvalues --- 0.25716 0.25813 0.25965 0.26454 0.27930 Eigenvalues --- 0.29651 0.29865 0.30676 0.31167 0.32232 Eigenvalues --- 0.33646 0.34386 0.34775 0.34990 0.35043 Eigenvalues --- 0.35140 0.35172 0.35436 0.35863 0.35953 Eigenvalues --- 0.35994 0.36030 0.36035 0.36060 0.36204 Eigenvalues --- 0.36505 0.36524 0.36602 0.37271 0.38595 Eigenvalues --- 0.39151 0.40754 0.41907 0.42788 0.42973 Eigenvalues --- 0.43585 0.44281 0.46150 0.46452 0.47262 Eigenvalues --- 0.47292 0.47610 0.47987 0.48215 0.48370 Eigenvalues --- 0.48875 0.50179 0.51125 0.52172 0.52871 Eigenvalues --- 0.53200 0.53684 0.55027 0.56258 0.61164 Eigenvalues --- 0.64490 0.69207 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.40437130D-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= 1.55516096D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000321 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.959316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090845 6.694013 2 9 0 -1.723569 11.016851 3.033702 3 9 0 2.311079 9.211215 -0.086311 4 8 0 1.182466 8.320951 4.470131 5 7 0 1.081537 11.278821 4.989411 6 7 0 2.355158 11.067798 5.378248 7 7 0 2.183468 13.004699 4.225255 8 7 0 -0.474357 7.323296 6.509530 9 7 0 3.564427 4.011023 12.041780 10 6 0 2.971854 12.129517 4.897516 11 6 0 1.001235 12.430684 4.301009 12 6 0 0.044780 10.309822 5.235366 13 6 0 0.064243 9.133174 4.230340 14 6 0 -1.252295 8.309449 4.388238 15 6 0 -1.246140 7.079335 3.480132 16 6 0 -1.420546 7.885676 5.816488 17 6 0 -2.169510 7.369003 8.064576 18 6 0 -0.874060 7.026977 7.792592 19 6 0 2.813724 4.524074 11.323209 20 6 0 0.071478 6.388579 8.713490 21 6 0 -0.191075 6.311940 10.084731 22 6 0 0.701812 5.700167 10.942718 23 6 0 1.886972 5.155127 10.439304 24 6 0 2.163000 5.231918 9.071958 25 6 0 1.260687 5.843361 8.221581 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216690 9.193189 1.985000 28 6 0 1.305862 9.653681 0.684411 29 6 0 0.399077 10.549141 0.148833 30 6 0 -0.633365 11.001698 0.958255 31 6 0 -0.719155 10.539120 2.255741 32 1 0 4.028211 12.281040 5.043839 33 1 0 0.073652 12.798904 3.895179 34 1 0 1.028590 7.882519 5.322467 35 1 0 -2.084133 8.959731 4.117384 36 1 0 -2.727621 7.220861 8.972582 37 1 0 -1.093680 6.747400 10.489820 38 1 0 0.493872 5.647021 12.001421 39 1 0 3.079497 4.811007 8.684757 40 1 0 1.467175 5.898168 7.163158 41 1 0 1.944553 8.498197 2.371684 42 1 0 0.505967 10.884634 -0.871752 43 1 0 -1.366772 11.708199 0.598868 44 1 0 -0.910048 10.827574 5.197703 45 1 0 0.190136 9.913123 6.237514 46 1 0 -0.388025 6.452614 3.714422 47 1 0 -2.155318 6.497327 3.620386 48 1 0 -1.183275 7.378034 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378465 3.429584 5.616914 3.004802 0.000000 6 N 6.182119 4.704839 5.771503 3.121706 1.348271 7 N 7.489361 4.542717 5.744249 4.795776 2.185598 8 N 2.551627 5.223433 7.404594 2.810609 4.514172 9 N 9.329669 12.577360 13.255319 9.032114 10.426962 10 C 7.350263 5.172893 5.813057 4.229626 2.074951 11 C 6.307659 3.321077 5.597254 4.117202 1.344296 12 C 3.965850 2.911060 5.887554 2.415682 1.440250 13 C 3.993448 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753677 3.991399 5.469757 2.901695 5.033059 16 C 1.733004 4.199997 7.108102 2.962737 4.296267 17 C 1.712975 6.230196 9.481898 5.006195 5.942443 18 C 2.538971 6.267997 8.774573 4.116116 5.455306 19 C 8.173561 11.465561 12.345003 8.002622 9.420408 20 C 3.976234 7.543413 9.508921 4.793166 6.229242 21 C 4.690851 8.614042 10.868149 6.119352 7.228537 22 C 6.061820 9.833724 11.685747 6.999565 8.167462 23 C 6.750438 10.111318 11.288060 6.793364 8.237092 24 C 6.282529 9.221247 9.986522 5.628532 7.375757 25 C 4.970175 7.911060 9.025898 4.496437 6.326393 26 C 5.198973 2.365698 3.614112 2.345787 2.878112 27 C 6.351669 3.615334 2.342722 2.633979 3.659865 28 C 7.500253 4.068766 1.341734 4.015355 4.606997 29 C 7.731223 3.612043 2.345440 4.924647 4.942609 30 C 6.820063 2.344409 3.600930 4.776706 4.389521 31 C 5.518324 1.357313 4.053500 3.666055 3.355980 32 H 8.263899 6.222685 6.220193 4.910164 3.112923 33 H 6.232710 2.673548 5.807741 4.648882 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413005 35 H 2.839178 2.352895 6.087051 3.347110 4.019961 36 H 2.445146 7.119547 10.555263 6.063914 6.844150 37 H 4.413466 8.615025 11.380568 6.625222 7.451165 38 H 6.757563 10.685134 12.732595 8.021495 9.012814 39 H 7.105235 9.670386 9.842964 5.803577 7.712331 40 H 4.909903 7.309868 8.015189 3.633638 5.815954 41 H 6.505838 4.498556 2.585435 2.239570 3.915247 42 H 8.755121 4.498988 2.583733 5.963710 5.902533 43 H 7.251848 2.556107 4.497887 5.740971 5.045339 44 H 3.700234 2.319599 6.396020 3.345315 2.052662 45 H 3.617041 3.891643 6.706850 2.577474 2.053653 46 H 4.227980 4.804094 5.416698 2.555039 5.203603 47 H 3.541501 4.577848 6.407300 3.897239 5.934151 48 H 4.647012 3.727063 4.682898 3.259816 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675349 0.000000 9 N 9.780749 11.995471 7.608463 0.000000 10 C 1.318584 1.356256 6.129822 10.830586 0.000000 11 C 2.202501 1.316399 5.756765 11.720929 2.080831 12 C 2.435731 3.585620 3.288211 9.919176 3.463119 13 C 3.210725 4.413598 2.959806 9.975284 4.228167 14 C 4.647830 5.820343 2.465272 10.012691 5.718016 15 C 5.699125 6.886752 3.135669 10.288727 6.730883 16 C 4.957206 6.459515 1.300712 8.866631 6.176396 17 C 6.431956 8.090110 2.300827 7.744173 7.689368 18 C 5.708339 7.603126 1.376160 6.844833 7.014872 19 C 8.852862 11.076966 6.466732 1.158931 9.957776 20 C 6.183374 8.269087 2.455417 5.378752 7.478784 21 C 7.159083 9.206788 3.726279 4.819549 8.411630 22 C 7.906221 10.033733 4.865293 3.500815 9.112305 23 C 7.796997 10.015892 5.071485 2.586650 8.973879 24 C 6.909263 9.160080 4.230313 3.503488 8.102906 25 C 6.047905 8.252691 2.851615 4.822717 7.313909 26 C 3.660012 4.168027 4.416993 11.331579 4.287135 27 C 4.040347 4.525595 5.179527 11.554459 4.492813 28 C 5.013268 4.953493 6.521647 12.881402 5.162901 29 C 5.607321 5.082424 7.185223 13.935875 5.627323 30 C 5.335914 4.756032 6.661274 13.759924 5.457778 31 C 4.413723 4.287573 5.338180 12.519252 4.809561 32 H 2.093536 2.144024 6.855698 10.843406 1.077154 33 H 3.225135 2.145373 6.092407 12.481165 3.138843 34 H 3.450927 5.364173 1.995168 8.158928 4.689760 35 H 5.073562 5.880972 3.315367 10.917508 6.018235 36 H 7.317978 8.950346 3.339809 7.701487 8.554828 37 H 7.529176 9.441307 4.069144 5.620881 8.761828 38 H 8.758746 10.837847 5.823077 3.479429 9.931194 39 H 7.113726 9.371586 4.865500 3.484929 8.241079 40 H 5.540712 7.723156 2.495549 5.635666 6.799037 41 H 3.976289 4.878664 4.934905 10.782833 4.541107 42 H 6.520396 5.769589 8.253938 14.945234 6.396466 43 H 6.091416 5.237919 7.413481 14.645937 6.122054 44 H 3.279005 3.905812 3.767052 10.645547 4.105402 45 H 2.599794 4.192899 2.687517 8.939247 3.800783 46 H 5.620791 7.057148 2.928851 9.535624 6.701919 47 H 6.657603 7.844540 3.443110 10.479364 7.722727 48 H 5.898802 6.796932 4.135818 11.232190 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059651 4.642836 4.775282 3.903996 4.685472 18 C 6.701338 4.261543 4.243361 3.657516 4.328799 19 C 10.728974 8.843289 8.894506 8.885685 9.193786 20 C 7.539328 5.241584 5.256565 4.914257 5.440707 21 C 8.503650 6.289279 6.503725 6.129132 6.732220 22 C 9.460540 7.365764 7.566243 7.320389 7.834973 23 C 9.560174 7.552849 7.595948 7.511334 7.870771 24 C 8.714005 6.707563 6.562456 6.562977 6.804682 25 C 7.670139 5.508647 5.308893 5.204920 5.503921 26 C 3.274627 2.526941 1.516902 2.515737 3.005704 27 C 3.986439 3.631132 2.524537 3.557026 3.573419 28 C 4.569938 4.767813 3.792909 4.697814 4.577775 29 C 4.598192 5.104471 4.333103 5.071075 5.083684 30 C 3.985966 4.385459 3.832047 4.404096 4.703221 31 C 3.274275 3.084532 2.547438 3.131008 3.707689 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661538 2.620547 1.920115 2.501497 3.035407 35 H 4.647659 2.757699 2.158324 1.090038 2.155043 36 H 7.929074 5.585220 5.825831 4.937391 5.690503 37 H 8.659663 6.449514 6.798073 6.300354 7.019199 38 H 10.274816 8.229392 8.528044 8.252162 8.814280 39 H 9.033045 7.165527 6.900341 7.033036 7.137546 40 H 7.147221 5.020187 4.586382 4.572743 4.724607 41 H 4.480692 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040619 43 H 4.453683 5.044309 4.676126 5.091555 5.453679 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206708 46 H 6.165343 4.168770 2.766969 2.156114 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803395 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277347 6.743692 27 C 4.831656 7.194112 6.541547 10.561879 7.379018 28 C 6.074319 8.471411 7.885295 11.906743 8.755038 29 C 6.521302 8.908979 8.511967 12.922795 9.527379 30 C 5.825090 8.127485 7.909773 12.699382 9.051040 31 C 4.495735 6.774639 6.558648 11.440323 7.717163 32 H 7.043093 8.465501 7.693704 10.053656 7.990192 33 H 5.483053 7.204129 7.028736 11.452356 8.019251 34 H 2.498466 4.243902 3.233194 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595803 2.931686 37 H 4.821053 2.724997 2.720558 4.572256 2.154460 38 H 6.850545 5.055450 4.635704 2.665088 3.396883 39 H 6.158810 5.871972 4.619209 2.667282 3.396724 40 H 3.755348 4.025096 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832544 6.940994 42 H 7.578770 9.968741 9.584198 13.946309 10.596233 43 H 6.468240 8.672359 8.596876 13.568334 9.808874 44 H 3.049306 4.665503 4.602096 9.545806 5.747071 45 H 2.623375 3.921560 3.446828 7.860621 4.308938 46 H 2.745624 4.789290 4.146999 8.477270 5.020550 47 H 2.700049 4.528890 4.396528 9.376491 5.559690 48 H 3.427317 5.715033 5.377690 10.154614 6.478365 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012212 9.055108 9.015262 7.911948 6.700140 27 C 8.711431 9.628447 9.393108 8.173869 7.079422 28 C 10.088313 11.010359 10.757909 9.520379 8.445680 29 C 10.817773 11.836898 11.713369 10.535959 9.383816 30 C 10.270444 11.383252 11.420367 10.341286 9.107787 31 C 8.912968 10.044809 10.136567 9.106812 7.846093 32 H 8.879365 9.442965 9.191006 8.330359 7.694215 33 H 8.970025 10.022698 10.224531 9.403388 8.276859 34 H 5.160761 6.037935 5.861527 4.729826 3.552027 35 H 6.797330 8.060486 8.379222 7.515486 6.143616 36 H 2.914975 4.237329 5.264314 5.280525 4.285804 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296489 9.101429 8.733037 7.457209 6.460428 42 H 11.892852 12.903440 12.754388 11.557522 10.424622 43 H 10.976496 12.139634 12.262291 11.233644 9.970237 44 H 6.692602 7.867248 8.214278 7.467586 6.220797 45 H 5.283458 6.336384 6.570603 5.817211 4.652480 46 H 6.374905 7.348618 7.216864 6.058136 4.837760 47 H 6.758726 7.900329 8.039854 7.068859 5.767821 48 H 7.786846 8.873845 8.856183 7.736196 6.466014 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176863 5.176483 5.772245 6.334918 6.329218 33 H 3.348081 4.237511 4.660451 4.382060 3.515016 34 H 3.182844 3.590532 4.972470 5.854370 5.615845 35 H 2.706001 3.936622 4.874314 4.943880 4.031681 36 H 7.235674 8.262806 9.533173 9.935404 9.105497 37 H 8.309254 9.146128 10.504776 11.118344 10.448046 38 H 10.029831 10.650185 12.032762 12.826676 12.324558 39 H 8.139294 8.219508 9.518551 10.628868 10.573970 40 H 5.883780 6.142737 7.490264 8.483698 8.304162 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252033 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359481 3.616180 4.721975 5.487667 5.324548 47 H 3.997925 4.616556 5.528316 5.915556 5.449095 48 H 2.664475 3.042594 3.799993 4.217540 3.951579 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331262 5.207677 0.000000 35 H 2.797025 7.017847 4.409611 3.507372 0.000000 36 H 7.756335 9.310301 8.046224 5.279228 5.197182 37 H 9.072898 9.301272 9.026221 5.700356 6.817870 38 H 10.971889 10.242544 10.818372 7.063412 8.931864 39 H 9.411338 8.364074 9.786811 4.994537 8.045861 40 H 7.099381 7.196629 7.761556 2.741924 5.591216 41 H 3.357700 5.078577 4.931267 3.150424 4.414838 42 H 3.376614 7.024982 5.155090 6.903201 5.941831 43 H 2.128704 7.013684 3.759006 6.533451 4.522017 44 H 2.962226 5.150014 2.559370 3.528063 2.456503 45 H 4.131972 4.665052 3.718580 2.379846 3.252108 46 H 4.351659 7.432432 6.365628 2.576283 3.053653 47 H 4.501212 8.585661 6.689820 3.866924 2.513066 48 H 3.200018 7.616008 5.752997 3.671872 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693491 2.452772 0.000000 39 H 6.293875 4.941991 4.287730 0.000000 40 H 4.756034 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843093 10.147193 7.398538 5.472318 42 H 10.990462 12.196758 13.897889 11.612014 9.505185 43 H 9.597250 11.068651 13.046765 11.520511 9.212905 44 H 5.528261 6.684912 8.666008 8.017175 5.814916 45 H 4.821015 5.454548 7.177361 6.353660 4.313643 46 H 5.806218 6.818422 8.372638 6.278759 3.955118 47 H 5.431117 6.955482 8.830797 7.476284 5.102223 48 H 6.719070 8.079677 9.865094 7.988535 5.618507 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704612 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380573 6.440110 6.187552 4.648968 4.321503 47 H 4.729871 6.819839 6.074912 4.773852 4.900833 48 H 3.322969 5.107476 4.707063 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244676994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846406261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000038 -0.000015 0.000022 Rot= 1.000000 0.000001 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 0.000001221 -0.000000294 2 9 0.000001248 0.000001530 0.000000515 3 9 0.000000565 0.000000440 0.000000225 4 8 -0.000000042 -0.000000155 0.000000035 5 7 0.000001264 -0.000000055 0.000000725 6 7 0.000001242 -0.000000962 0.000000673 7 7 0.000002015 -0.000000488 0.000001125 8 7 -0.000000633 0.000000059 -0.000000194 9 7 -0.000002307 -0.000003093 -0.000000951 10 6 0.000001650 -0.000001119 0.000001058 11 6 0.000001797 -0.000000083 0.000000964 12 6 0.000000809 0.000000104 0.000000404 13 6 0.000000354 0.000000548 0.000000138 14 6 -0.000000065 0.000000943 -0.000000130 15 6 -0.000000546 0.000001204 -0.000000380 16 6 -0.000000371 0.000000731 -0.000000248 17 6 -0.000000517 0.000000480 -0.000000415 18 6 -0.000000711 -0.000000045 -0.000000427 19 6 -0.000002009 -0.000002600 -0.000000828 20 6 -0.000001123 -0.000000654 -0.000000523 21 6 -0.000001193 -0.000000855 -0.000000656 22 6 -0.000001501 -0.000001489 -0.000000658 23 6 -0.000001802 -0.000001876 -0.000000795 24 6 -0.000001692 -0.000001702 -0.000000828 25 6 -0.000001355 -0.000001134 -0.000000573 26 6 0.000000632 0.000000685 0.000000231 27 6 0.000000449 0.000000444 0.000000211 28 6 0.000000661 0.000000751 0.000000360 29 6 0.000001159 0.000001262 0.000000482 30 6 0.000001308 0.000001532 0.000000583 31 6 0.000001024 0.000001267 0.000000441 32 1 0.000001758 -0.000001568 0.000001068 33 1 0.000002069 0.000000499 0.000001055 34 1 -0.000000281 -0.000000286 -0.000000150 35 1 0.000000234 0.000001419 0.000000012 36 1 -0.000000720 0.000000509 -0.000000423 37 1 -0.000001016 -0.000000536 -0.000000494 38 1 -0.000001569 -0.000001664 -0.000000676 39 1 -0.000001826 -0.000002051 -0.000000775 40 1 -0.000001282 -0.000000940 -0.000000578 41 1 0.000000108 0.000000033 0.000000059 42 1 0.000001337 0.000001468 0.000000583 43 1 0.000001647 0.000001962 0.000000711 44 1 0.000001055 0.000000622 0.000000506 45 1 0.000000604 -0.000000117 0.000000325 46 1 -0.000000895 0.000000752 -0.000000548 47 1 -0.000000862 0.000001580 -0.000000603 48 1 -0.000000379 0.000001425 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000035 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= -4.18D-11 DEPred=-1.96D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 -1 Eigenvalues --- 0.00150 0.00237 0.00252 0.00354 0.00681 Eigenvalues --- 0.00864 0.01141 0.01382 0.01700 0.01740 Eigenvalues --- 0.01834 0.01871 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02241 Eigenvalues --- 0.02245 0.02256 0.02269 0.02282 0.02295 Eigenvalues --- 0.02311 0.02318 0.02325 0.02336 0.02441 Eigenvalues --- 0.02514 0.02621 0.02778 0.03756 0.04626 Eigenvalues --- 0.04840 0.05012 0.05363 0.05493 0.05582 Eigenvalues --- 0.05705 0.05999 0.06471 0.06759 0.07210 Eigenvalues --- 0.07694 0.08197 0.08318 0.09540 0.12790 Eigenvalues --- 0.14682 0.15590 0.15891 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16016 Eigenvalues --- 0.16029 0.16132 0.16213 0.16920 0.17259 Eigenvalues --- 0.19083 0.19574 0.21016 0.22048 0.22306 Eigenvalues --- 0.22877 0.23021 0.23162 0.23834 0.24316 Eigenvalues --- 0.24458 0.24661 0.24927 0.25008 0.25039 Eigenvalues --- 0.25688 0.25783 0.25967 0.26465 0.27907 Eigenvalues --- 0.29644 0.29852 0.30682 0.31186 0.32225 Eigenvalues --- 0.33657 0.34381 0.34773 0.34989 0.35041 Eigenvalues --- 0.35143 0.35173 0.35437 0.35864 0.35953 Eigenvalues --- 0.35994 0.36029 0.36035 0.36057 0.36199 Eigenvalues --- 0.36505 0.36525 0.36610 0.37256 0.38579 Eigenvalues --- 0.39167 0.40771 0.41900 0.42796 0.42980 Eigenvalues --- 0.43565 0.44277 0.46150 0.46397 0.47227 Eigenvalues --- 0.47271 0.47605 0.47980 0.48240 0.48372 Eigenvalues --- 0.48878 0.50127 0.51123 0.52127 0.52880 Eigenvalues --- 0.53176 0.53678 0.55036 0.56261 0.61187 Eigenvalues --- 0.64417 0.68960 1.29373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.81846501D-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= 1.49994942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 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D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.168332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090852 6.694011 2 9 0 -1.723578 11.016836 3.033698 3 9 0 2.311100 9.211244 -0.086303 4 8 0 1.182474 8.320957 4.470133 5 7 0 1.081519 11.278828 4.989416 6 7 0 2.355141 11.067814 5.378252 7 7 0 2.183433 13.004719 4.225267 8 7 0 -0.474352 7.323283 6.509522 9 7 0 3.564411 4.010997 12.041780 10 6 0 2.971827 12.129541 4.897524 11 6 0 1.001206 12.430693 4.301020 12 6 0 0.044770 10.309818 5.235367 13 6 0 0.064246 9.133172 4.230339 14 6 0 -1.252287 8.309437 4.388231 15 6 0 -1.246117 7.079322 3.480126 16 6 0 -1.420540 7.885666 5.816481 17 6 0 -2.169499 7.369015 8.064576 18 6 0 -0.874052 7.026977 7.792588 19 6 0 2.813712 4.524054 11.323209 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191033 6.312016 10.084739 22 6 0 0.701849 5.700237 10.942727 23 6 0 1.886966 5.155114 10.439302 24 6 0 2.162957 5.231828 9.071944 25 6 0 1.260650 5.843277 8.221566 26 6 0 0.183188 9.635531 2.803987 27 6 0 1.216701 9.193202 1.985004 28 6 0 1.305875 9.653698 0.684416 29 6 0 0.399084 10.549151 0.148836 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028184 12.281073 5.043848 33 1 0 0.073619 12.798906 3.895191 34 1 0 1.028598 7.882521 5.322467 35 1 0 -2.084129 8.959712 4.117372 36 1 0 -2.727607 7.220877 8.972585 37 1 0 -1.093602 6.747546 10.489834 38 1 0 0.493939 5.647152 12.001439 39 1 0 3.079421 4.810853 8.684737 40 1 0 1.467108 5.898026 7.163134 41 1 0 1.944569 8.498216 2.371689 42 1 0 0.505976 10.884649 -0.871747 43 1 0 -1.366777 11.708193 0.598867 44 1 0 -0.910062 10.827562 5.197703 45 1 0 0.190127 9.913119 6.237514 46 1 0 -0.388002 6.452605 3.714425 47 1 0 -2.155294 6.497311 3.620372 48 1 0 -1.183243 7.378021 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831677 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378441 3.429583 5.616911 3.004804 0.000000 6 N 6.182099 4.704836 5.771494 3.121707 1.348271 7 N 7.489334 4.542715 5.744248 4.795780 2.185598 8 N 2.551627 5.223433 7.404596 2.810611 4.514177 9 N 9.329666 12.577366 13.255329 9.032121 10.426982 10 C 7.350239 5.172890 5.813050 4.229629 2.074951 11 C 6.307631 3.321076 5.597256 4.117206 1.344296 12 C 3.965827 2.911061 5.887553 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402721 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753690 3.991400 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296264 17 C 1.712975 6.230182 9.481898 5.006190 5.942421 18 C 2.538971 6.267990 8.774574 4.116114 5.455298 19 C 8.173559 11.465566 12.345012 8.002628 9.420424 20 C 3.976234 7.543409 9.508924 4.793166 6.229240 21 C 4.690851 8.614012 10.868131 6.119327 7.228480 22 C 6.061819 9.833700 11.685733 6.999546 8.167419 23 C 6.750435 10.111319 11.288067 6.793368 8.237104 24 C 6.282526 9.221273 9.986550 5.628564 7.375822 25 C 4.970172 7.911087 9.025926 4.496472 6.326460 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659863 28 C 7.500250 4.068766 1.341734 4.015355 4.606995 29 C 7.731217 3.612042 2.345440 4.924648 4.942606 30 C 6.820054 2.344409 3.600930 4.776706 4.389519 31 C 5.518312 1.357313 4.053500 3.666055 3.355978 32 H 8.263878 6.222681 6.220182 4.910166 3.112923 33 H 6.232678 2.673549 5.807748 4.648887 2.126929 34 H 4.167089 4.757821 5.715340 0.970761 3.413008 35 H 2.839176 2.352893 6.087051 3.347110 4.019961 36 H 2.445148 7.119533 10.555263 6.063908 6.844125 37 H 4.413465 8.614968 11.380530 6.625175 7.451058 38 H 6.757563 10.685095 12.732570 8.021464 9.012741 39 H 7.105232 9.670432 9.843012 5.803630 7.712439 40 H 4.909898 7.309920 8.015240 3.633712 5.816078 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902530 43 H 7.251836 2.556107 4.497887 5.740971 5.045337 44 H 3.700205 2.319601 6.396021 3.345315 2.052662 45 H 3.617018 3.891644 6.706848 2.577473 2.053653 46 H 4.227989 4.804098 5.416712 2.555040 5.203607 47 H 3.541525 4.577845 6.407304 3.897240 5.934151 48 H 4.647026 3.727068 4.682899 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675355 0.000000 9 N 9.780777 11.995499 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830619 0.000000 11 C 2.202501 1.316399 5.756770 11.720950 2.080831 12 C 2.435731 3.585620 3.288214 9.919187 3.463119 13 C 3.210723 4.413599 2.959808 9.975291 4.228167 14 C 4.647830 5.820344 2.465271 10.012691 5.718017 15 C 5.699124 6.886754 3.135662 10.288717 6.730883 16 C 4.957205 6.459511 1.300712 8.866631 6.176394 17 C 6.431938 8.090085 2.300827 7.744169 7.689348 18 C 5.708334 7.603118 1.376160 6.844831 7.014867 19 C 8.852887 11.076990 6.466732 1.158931 9.957804 20 C 6.183377 8.269086 2.455417 5.378751 7.478786 21 C 7.159025 9.206724 3.726272 4.819549 8.411568 22 C 7.906178 10.033684 4.865289 3.500815 9.112257 23 C 7.797015 10.015909 5.071484 2.586650 8.973899 24 C 6.909344 9.160160 4.230318 3.503487 8.102994 25 C 6.047986 8.252769 2.851621 4.822716 7.313994 26 C 3.660008 4.168027 4.416994 11.331586 4.287131 27 C 4.040340 4.525595 5.179529 11.554468 4.492808 28 C 5.013260 4.953491 6.521649 12.881411 5.162894 29 C 5.607313 5.082421 7.185224 13.935884 5.627315 30 C 5.335907 4.756029 6.661275 13.759932 5.457772 31 C 4.413718 4.287571 5.338181 12.519259 4.809557 32 H 2.093536 2.144024 6.855707 10.843445 1.077154 33 H 3.225135 2.145373 6.092409 12.481181 3.138843 34 H 3.450931 5.364178 1.995171 8.158934 4.689765 35 H 5.073563 5.880971 3.315368 10.917510 6.018235 36 H 7.317957 8.950317 3.339809 7.701478 8.554803 37 H 7.529065 9.441185 4.069131 5.620882 8.761708 38 H 8.758668 10.837759 5.823071 3.479429 9.931108 39 H 7.113859 9.371719 4.865508 3.484928 8.241223 40 H 5.540859 7.723294 2.495562 5.635667 6.799188 41 H 3.976282 4.878665 4.934908 10.782842 4.541104 42 H 6.520387 5.769586 8.253939 14.945243 6.396458 43 H 6.091410 5.237915 7.413481 14.645944 6.122048 44 H 3.279005 3.905811 3.767052 10.645555 4.105402 45 H 2.599796 4.192899 2.687522 8.939258 3.800784 46 H 5.620793 7.057156 2.928840 9.535610 6.701924 47 H 6.657603 7.844541 3.443107 10.479356 7.722727 48 H 5.898796 6.796932 4.135811 11.232178 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891599 2.505335 1.499263 2.477734 17 C 7.059626 4.642816 4.775273 3.903996 4.685481 18 C 6.701328 4.261533 4.243357 3.657515 4.328799 19 C 10.728992 8.843298 8.894511 8.885685 9.193778 20 C 7.539325 5.241580 5.256564 4.914256 5.440704 21 C 8.503591 6.289232 6.503698 6.129124 6.732226 22 C 9.460493 7.365728 7.566223 7.320382 7.834977 23 C 9.560185 7.552854 7.595951 7.511334 7.870763 24 C 8.714072 6.707610 6.562485 6.562983 6.804664 25 C 7.670205 5.508697 5.308925 5.204926 5.503902 26 C 3.274629 2.526941 1.516902 2.515738 3.005707 27 C 3.986441 3.631131 2.524537 3.557027 3.573423 28 C 4.569939 4.767812 3.792909 4.697815 4.577780 29 C 4.598193 5.104470 4.333103 5.071076 5.083689 30 C 3.985965 4.385458 3.832047 4.404096 4.703225 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827094 3.681035 4.707063 5.884524 34 H 4.661542 2.620549 1.920116 2.501498 3.035404 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929045 5.585198 5.825822 4.937392 5.690514 37 H 8.659550 6.449426 6.798022 6.300337 7.019212 38 H 10.274736 8.229334 8.528011 8.252152 8.814289 39 H 9.033157 7.165604 6.900390 7.033047 7.137521 40 H 7.147342 5.020283 4.586445 4.572756 4.724574 41 H 4.480695 3.884816 2.719075 3.784438 3.663656 42 H 5.421533 6.151421 5.412401 6.114783 6.040624 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841162 4.206708 46 H 6.165350 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831657 7.194109 6.541546 10.561887 7.379019 28 C 6.074320 8.471408 7.885294 11.906751 8.755039 29 C 6.521302 8.908974 8.511964 12.922802 9.527378 30 C 5.825088 8.127477 7.909769 12.699388 9.051039 31 C 4.495732 6.774630 6.558643 11.440328 7.717161 32 H 7.043093 8.465482 7.693700 10.053689 7.990197 33 H 5.483046 7.204101 7.028724 11.452368 8.019246 34 H 2.498467 4.243898 3.233192 7.104564 3.827134 35 H 2.116813 4.256527 4.325155 9.776911 5.690489 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821041 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665088 3.396883 39 H 6.158816 5.871964 4.619208 2.667281 3.396724 40 H 3.755356 4.025086 2.674280 4.583379 2.142896 41 H 4.854459 7.114044 6.284531 9.832552 6.940997 42 H 7.578770 9.968737 9.584196 13.946317 10.596233 43 H 6.468237 8.672349 8.596871 13.568340 9.808871 44 H 3.049299 4.665478 4.602084 9.545812 5.747065 45 H 2.623372 3.921537 3.446817 7.860630 4.308934 46 H 2.745622 4.789296 4.146995 8.477256 5.020542 47 H 2.700054 4.528909 4.396535 9.376485 5.559692 48 H 3.427317 5.715042 5.377689 10.154603 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015266 7.911976 6.700170 27 C 8.711410 9.628431 9.393113 8.173898 7.079452 28 C 10.088292 11.010343 10.757915 9.520407 8.445708 29 C 10.817750 11.836879 11.713374 10.535987 9.383844 30 C 10.270417 11.383231 11.420370 10.341313 9.107814 31 C 8.912941 10.044787 10.136570 9.106839 7.846121 32 H 8.879303 9.442917 9.191031 8.330456 7.694307 33 H 8.969966 10.022651 10.224538 9.403445 8.276916 34 H 5.160738 6.037918 5.861531 4.729854 3.552061 35 H 6.797321 8.060479 8.379222 7.515494 6.143625 36 H 2.914982 4.237331 5.264306 5.280512 4.285790 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296470 9.101414 8.733043 7.457239 6.460458 42 H 11.892829 12.903422 12.754393 11.557550 10.424649 43 H 10.976469 12.139612 12.262294 11.233671 9.970263 44 H 6.692554 7.867212 8.214280 7.467625 6.220839 45 H 5.283404 6.336344 6.570609 5.817262 4.652536 46 H 6.374909 7.348618 7.216851 6.058110 4.837732 47 H 6.758750 7.900347 8.039849 7.068832 5.767792 48 H 7.786848 8.873844 8.856173 7.736178 6.465996 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176859 5.176476 5.772236 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382066 3.515021 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105489 37 H 8.309205 9.146085 10.504734 11.118298 10.447996 38 H 10.029798 10.650156 12.032733 12.826644 12.324523 39 H 8.139342 8.219558 9.518600 10.628917 10.574018 40 H 5.883838 6.142794 7.490317 8.483750 8.304214 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359490 3.616192 4.721988 5.487679 5.324558 47 H 3.997925 4.616559 5.528319 5.915557 5.449095 48 H 2.664475 3.042593 3.799994 4.217544 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902231 4.150439 0.000000 34 H 4.417800 5.331267 5.207682 0.000000 35 H 2.797024 7.017846 4.409610 3.507373 0.000000 36 H 7.756326 9.310278 8.046192 5.279224 5.197182 37 H 9.072845 9.301150 9.026111 5.700314 6.817851 38 H 10.971853 10.242454 10.818295 7.063385 8.931854 39 H 9.411386 8.364234 9.786909 4.994585 8.045875 40 H 7.099435 7.196789 7.761663 2.742000 5.591232 41 H 3.357700 5.078571 4.931272 3.150425 4.414838 42 H 3.376614 7.024971 5.155096 6.903202 5.941829 43 H 2.128704 7.013675 3.759009 6.533451 4.522015 44 H 2.962227 5.150014 2.559368 3.528064 2.456504 45 H 4.131972 4.665054 3.718578 2.379847 3.252112 46 H 4.351666 7.432436 6.365635 2.576279 3.053653 47 H 4.501211 8.585662 6.689819 3.866924 2.513064 48 H 3.200021 7.616003 5.753002 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279486 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843055 10.147167 7.398589 5.472377 42 H 10.990457 12.196713 13.897858 11.612063 9.505235 43 H 9.597240 11.068598 13.046729 11.520558 9.212955 44 H 5.528235 6.684824 8.665950 8.017242 5.814996 45 H 4.820991 5.454451 7.177298 6.353742 4.313748 46 H 5.806224 6.818433 8.372645 6.278723 3.955071 47 H 5.431139 6.955524 8.830827 7.476241 5.102167 48 H 6.719081 8.079684 9.865098 7.988511 5.618479 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380585 6.440123 6.187561 4.648968 4.321501 47 H 4.729875 6.819840 6.074911 4.773850 4.900835 48 H 3.322965 5.107481 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245925725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847654978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000040 0.000013 -0.000020 Rot= 1.000000 -0.000001 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1343 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 0.000001155 -0.000000142 2 9 0.000001237 0.000001531 0.000000542 3 9 0.000000539 0.000000450 0.000000243 4 8 0.000000042 -0.000000153 0.000000021 5 7 0.000001146 -0.000000417 0.000000733 6 7 0.000001081 -0.000000771 0.000000742 7 7 0.000002350 -0.000000624 0.000001255 8 7 -0.000000598 0.000000174 -0.000000546 9 7 -0.000002423 -0.000002997 -0.000001059 10 6 0.000001688 -0.000000883 0.000000820 11 6 0.000001807 -0.000000150 0.000001079 12 6 0.000000892 0.000000198 0.000000363 13 6 0.000000153 0.000000437 0.000000124 14 6 0.000000069 0.000001027 -0.000000135 15 6 -0.000000629 0.000001242 -0.000000378 16 6 -0.000000252 0.000000623 -0.000000151 17 6 -0.000000858 0.000000530 -0.000000353 18 6 -0.000000792 0.000000054 -0.000000446 19 6 -0.000001968 -0.000002631 -0.000000808 20 6 -0.000001066 -0.000000723 -0.000000454 21 6 -0.000001207 -0.000000919 -0.000000492 22 6 -0.000001546 -0.000001513 -0.000000755 23 6 -0.000001701 -0.000001951 -0.000000671 24 6 -0.000001645 -0.000001684 -0.000000666 25 6 -0.000001320 -0.000001065 -0.000000705 26 6 0.000000627 0.000000686 0.000000285 27 6 0.000000476 0.000000389 0.000000232 28 6 0.000000661 0.000000772 0.000000274 29 6 0.000001207 0.000001239 0.000000466 30 6 0.000001316 0.000001520 0.000000604 31 6 0.000001007 0.000001334 0.000000424 32 1 0.000001694 -0.000001591 0.000001065 33 1 0.000001945 0.000000570 0.000000982 34 1 -0.000000285 -0.000000316 -0.000000147 35 1 0.000000236 0.000001437 -0.000000000 36 1 -0.000000731 0.000000535 -0.000000464 37 1 -0.000001017 -0.000000605 -0.000000496 38 1 -0.000001586 -0.000001687 -0.000000687 39 1 -0.000001781 -0.000002030 -0.000000805 40 1 -0.000001251 -0.000000908 -0.000000617 41 1 0.000000118 0.000000028 0.000000076 42 1 0.000001336 0.000001462 0.000000594 43 1 0.000001640 0.000001967 0.000000713 44 1 0.000001024 0.000000671 0.000000497 45 1 0.000000626 -0.000000159 0.000000334 46 1 -0.000000848 0.000000754 -0.000000533 47 1 -0.000000833 0.000001579 -0.000000595 48 1 -0.000000383 0.000001414 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002997 RMS 0.000001038 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 0.000000051 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= 1.36D-11 DEPred=-2.17D-11 R=-6.29D-01 Trust test=-6.29D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00149 0.00172 0.00264 0.00355 0.00687 Eigenvalues --- 0.00872 0.01145 0.01387 0.01700 0.01749 Eigenvalues --- 0.01833 0.01873 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02241 Eigenvalues --- 0.02248 0.02256 0.02269 0.02282 0.02296 Eigenvalues --- 0.02310 0.02318 0.02328 0.02337 0.02440 Eigenvalues --- 0.02515 0.02621 0.02785 0.03754 0.04625 Eigenvalues --- 0.04903 0.05007 0.05368 0.05513 0.05584 Eigenvalues --- 0.05705 0.06003 0.06480 0.06762 0.07231 Eigenvalues --- 0.07692 0.08205 0.08318 0.09546 0.12796 Eigenvalues --- 0.14817 0.15601 0.15890 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16016 Eigenvalues --- 0.16029 0.16134 0.16216 0.16930 0.17262 Eigenvalues --- 0.19088 0.19586 0.21115 0.22048 0.22316 Eigenvalues --- 0.22858 0.23072 0.23136 0.23902 0.24313 Eigenvalues --- 0.24489 0.24665 0.24936 0.25008 0.25039 Eigenvalues --- 0.25713 0.25816 0.25965 0.26486 0.27887 Eigenvalues --- 0.29659 0.29901 0.30680 0.31190 0.32225 Eigenvalues --- 0.33662 0.34425 0.34774 0.34992 0.35043 Eigenvalues --- 0.35145 0.35180 0.35437 0.35865 0.35953 Eigenvalues --- 0.35994 0.36032 0.36035 0.36066 0.36199 Eigenvalues --- 0.36505 0.36526 0.36610 0.37254 0.38628 Eigenvalues --- 0.39209 0.40777 0.41942 0.42828 0.42977 Eigenvalues --- 0.43583 0.44306 0.46150 0.46429 0.47269 Eigenvalues --- 0.47335 0.47611 0.47998 0.48234 0.48377 Eigenvalues --- 0.48874 0.50204 0.51130 0.52190 0.52892 Eigenvalues --- 0.53184 0.53681 0.55067 0.56260 0.61179 Eigenvalues --- 0.64510 0.69194 1.29480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.70053684D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47847 0.52153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 -0.00000 -0.00000 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-2.97703 0.00000 -0.00000 0.00000 0.00000 -2.97703 D8 0.00637 -0.00000 -0.00000 -0.00000 -0.00000 0.00636 D9 3.07665 -0.00000 -0.00000 -0.00000 -0.00000 3.07665 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37886 -0.00000 -0.00000 -0.00000 -0.00000 -1.37886 D15 2.76644 0.00000 -0.00000 -0.00000 -0.00000 2.76644 D16 0.71756 -0.00000 -0.00000 -0.00000 -0.00000 0.71755 D17 1.67709 -0.00000 -0.00000 -0.00000 -0.00000 1.67709 D18 -0.46080 -0.00000 -0.00000 -0.00000 -0.00000 -0.46080 D19 -2.50968 -0.00000 -0.00000 -0.00000 -0.00000 -2.50969 D20 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D21 3.13090 0.00000 0.00000 0.00000 0.00000 3.13090 D22 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00632 -0.00000 -0.00000 -0.00000 -0.00000 0.00631 D25 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0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 -0.00000 0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.174734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090851 6.694013 2 9 0 -1.723574 11.016844 3.033700 3 9 0 2.311089 9.211228 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081528 11.278826 4.989413 6 7 0 2.355149 11.067807 5.378251 7 7 0 2.183452 13.004709 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564419 4.011009 12.041778 10 6 0 2.971841 12.129530 4.897520 11 6 0 1.001221 12.430689 4.301013 12 6 0 0.044775 10.309821 5.235366 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246128 7.079329 3.480130 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169505 7.369011 8.064577 18 6 0 -0.874056 7.026977 7.792591 19 6 0 2.813718 4.524063 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191055 6.311975 10.084734 22 6 0 0.701830 5.700198 10.942722 23 6 0 1.886969 5.155120 10.439302 24 6 0 2.162980 5.231875 9.071951 25 6 0 1.260669 5.843321 8.221574 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216695 9.193195 1.985003 28 6 0 1.305868 9.653688 0.684414 29 6 0 0.399080 10.549144 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255740 32 1 0 4.028197 12.281057 5.043844 33 1 0 0.073636 12.798905 3.895182 34 1 0 1.028593 7.882520 5.322468 35 1 0 -2.084131 8.959721 4.117378 36 1 0 -2.727614 7.220871 8.972585 37 1 0 -1.093644 6.747468 10.489827 38 1 0 0.493904 5.647080 12.001429 39 1 0 3.079461 4.810934 8.684747 40 1 0 1.467143 5.898102 7.163146 41 1 0 1.944561 8.498206 2.371687 42 1 0 0.505972 10.884639 -0.871750 43 1 0 -1.366774 11.708195 0.598867 44 1 0 -0.910055 10.827569 5.197702 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388013 6.452609 3.714426 47 1 0 -2.155306 6.497320 3.620380 48 1 0 -1.183257 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378452 3.429584 5.616913 3.004802 0.000000 6 N 6.182108 4.704838 5.771501 3.121707 1.348271 7 N 7.489347 4.542716 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404594 2.810610 4.514175 9 N 9.329668 12.577363 13.255322 9.032116 10.426973 10 C 7.350250 5.172892 5.813055 4.229627 2.074951 11 C 6.307645 3.321076 5.597254 4.117203 1.344296 12 C 3.965838 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296265 17 C 1.712975 6.230190 9.481898 5.006192 5.942432 18 C 2.538971 6.267995 8.774573 4.116115 5.455302 19 C 8.173560 11.465564 12.345006 8.002624 9.420417 20 C 3.976234 7.543412 9.508921 4.793166 6.229242 21 C 4.690851 8.614029 10.868140 6.119340 7.228511 22 C 6.061819 9.833714 11.685739 6.999556 8.167443 23 C 6.750437 10.111319 11.288062 6.793365 8.237099 24 C 6.282527 9.221260 9.986534 5.628547 7.375788 25 C 4.970173 7.911073 9.025910 4.496453 6.326425 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389521 31 C 5.518318 1.357313 4.053500 3.666055 3.355979 32 H 8.263888 6.222683 6.220190 4.910165 3.112923 33 H 6.232695 2.673548 5.807743 4.648883 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413007 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555262 6.063910 6.844137 37 H 4.413466 8.615000 11.380550 6.625200 7.451116 38 H 6.757563 10.685117 12.732583 8.021480 9.012781 39 H 7.105234 9.670408 9.842985 5.803601 7.712382 40 H 4.909901 7.309892 8.015211 3.633672 5.816012 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251842 2.556107 4.497887 5.740971 5.045339 44 H 3.700219 2.319600 6.396021 3.345315 2.052662 45 H 3.617028 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804097 5.416705 2.555040 5.203605 47 H 3.541514 4.577847 6.407301 3.897240 5.934151 48 H 4.647020 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675352 0.000000 9 N 9.780763 11.995486 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830603 0.000000 11 C 2.202501 1.316399 5.756768 11.720940 2.080831 12 C 2.435731 3.585620 3.288214 9.919182 3.463119 13 C 3.210725 4.413598 2.959807 9.975287 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957205 6.459513 1.300712 8.866631 6.176395 17 C 6.431946 8.090098 2.300827 7.744172 7.689358 18 C 5.708337 7.603123 1.376160 6.844832 7.014870 19 C 8.852874 11.076979 6.466732 1.158931 9.957790 20 C 6.183376 8.269087 2.455417 5.378752 7.478785 21 C 7.159056 9.206759 3.726276 4.819549 8.411602 22 C 7.906201 10.033712 4.865291 3.500815 9.112284 23 C 7.797006 10.015901 5.071484 2.586650 8.973889 24 C 6.909301 9.160119 4.230315 3.503487 8.102948 25 C 6.047943 8.252728 2.851617 4.822717 7.313949 26 C 3.660011 4.168027 4.416993 11.331582 4.287134 27 C 4.040345 4.525594 5.179528 11.554462 4.492812 28 C 5.013266 4.953492 6.521647 12.881405 5.162899 29 C 5.607319 5.082423 7.185223 13.935878 5.627320 30 C 5.335912 4.756031 6.661274 13.759927 5.457776 31 C 4.413722 4.287572 5.338181 12.519256 4.809560 32 H 2.093536 2.144024 6.855703 10.843425 1.077154 33 H 3.225135 2.145373 6.092409 12.481174 3.138843 34 H 3.450930 5.364176 1.995169 8.158931 4.689763 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317966 8.950332 3.339809 7.701483 8.554815 37 H 7.529124 9.441251 4.069138 5.620882 8.761772 38 H 8.758710 10.837808 5.823075 3.479429 9.931155 39 H 7.113789 9.371648 4.865503 3.484929 8.241147 40 H 5.540781 7.723220 2.495555 5.635667 6.799108 41 H 3.976287 4.878664 4.934906 10.782836 4.541106 42 H 6.520393 5.769587 8.253938 14.945237 6.396463 43 H 6.091414 5.237917 7.413481 14.645940 6.122052 44 H 3.279005 3.905812 3.767053 10.645553 4.105402 45 H 2.599795 4.192899 2.687520 8.939253 3.800783 46 H 5.620793 7.057152 2.928844 9.535614 6.701922 47 H 6.657603 7.844540 3.443108 10.479358 7.722727 48 H 5.898799 6.796931 4.135813 11.232181 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477734 17 C 7.059639 4.642826 4.775277 3.903996 4.685476 18 C 6.701334 4.261539 4.243359 3.657516 4.328798 19 C 10.728984 8.843295 8.894508 8.885685 9.193780 20 C 7.539327 5.241583 5.256565 4.914256 5.440704 21 C 8.503624 6.289258 6.503712 6.129128 6.732221 22 C 9.460519 7.365748 7.566234 7.320386 7.834973 23 C 9.560180 7.552852 7.595950 7.511334 7.870766 24 C 8.714037 6.707586 6.562470 6.562979 6.804671 25 C 7.670170 5.508671 5.308908 5.204922 5.503910 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929060 5.585208 5.825827 4.937391 5.690509 37 H 8.659612 6.449474 6.798049 6.300346 7.019204 38 H 10.274781 8.229366 8.528029 8.252157 8.814282 39 H 9.033098 7.165564 6.900364 7.033040 7.137532 40 H 7.147278 5.020233 4.586411 4.572748 4.724589 41 H 4.480692 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792106 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699385 9.051040 31 C 4.495734 6.774635 6.558646 11.440326 7.717162 32 H 7.043093 8.465491 7.693702 10.053672 7.990195 33 H 5.483050 7.204116 7.028731 11.452364 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725001 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025091 2.674280 4.583379 2.142896 41 H 4.854457 7.114043 6.284530 9.832547 6.940994 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596874 13.568337 9.808873 44 H 3.049303 4.665491 4.602091 9.545810 5.747069 45 H 2.623374 3.921549 3.446823 7.860627 4.308937 46 H 2.745622 4.789292 4.146995 8.477260 5.020544 47 H 2.700051 4.528900 4.396531 9.376487 5.559690 48 H 3.427317 5.715037 5.377688 10.154606 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012200 9.055099 9.015264 7.911960 6.700153 27 C 8.711421 9.628439 9.393109 8.173881 7.079435 28 C 10.088303 11.010351 10.757911 9.520391 8.445692 29 C 10.817762 11.836889 11.713371 10.535972 9.383828 30 C 10.270432 11.383242 11.420368 10.341298 9.107799 31 C 8.912956 10.044799 10.136568 9.106824 7.846106 32 H 8.879336 9.442943 9.191018 8.330405 7.694259 33 H 8.969999 10.022678 10.224536 9.403416 8.276887 34 H 5.160750 6.037927 5.861529 4.729839 3.552042 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914979 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101421 8.733039 7.457222 6.460441 42 H 11.892841 12.903431 12.754390 11.557534 10.424634 43 H 10.976484 12.139624 12.262292 11.233656 9.970249 44 H 6.692581 7.867233 8.214280 7.467606 6.220817 45 H 5.283434 6.336367 6.570607 5.817236 4.652507 46 H 6.374904 7.348615 7.216854 6.058121 4.837744 47 H 6.758736 7.900336 8.039850 7.068845 5.767806 48 H 7.786845 8.873842 8.856176 7.736185 6.466003 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772242 6.334914 6.329215 33 H 3.348082 4.237513 4.660452 4.382061 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309231 9.146108 10.504756 11.118323 10.448023 38 H 10.029816 10.650171 12.032748 12.826661 12.324542 39 H 8.139316 8.219530 9.518572 10.628890 10.573991 40 H 5.883806 6.142763 7.490288 8.483721 8.304185 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997924 4.616557 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774533 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797025 7.017847 4.409611 3.507372 0.000000 36 H 7.756331 9.310288 8.046209 5.279226 5.197182 37 H 9.072874 9.301215 9.026172 5.700337 6.817862 38 H 10.971873 10.242503 10.818339 7.063399 8.931860 39 H 9.411360 8.364150 9.786858 4.994559 8.045867 40 H 7.099406 7.196704 7.761606 2.741959 5.591223 41 H 3.357700 5.078575 4.931268 3.150424 4.414838 42 H 3.376614 7.024978 5.155091 6.903201 5.941830 43 H 2.128704 7.013681 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252110 46 H 4.351663 7.432434 6.365631 2.576280 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513065 48 H 3.200020 7.616005 5.752999 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279472 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756025 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843075 10.147180 7.398560 5.472344 42 H 10.990460 12.196737 13.897874 11.612036 9.505207 43 H 9.597245 11.068627 13.046749 11.520532 9.212928 44 H 5.528248 6.684872 8.665983 8.017207 5.814954 45 H 4.821002 5.454504 7.177333 6.353699 4.313693 46 H 5.806220 6.818425 8.372638 6.278739 3.955092 47 H 5.431129 6.955502 8.830810 7.476262 5.102195 48 H 6.719076 8.079680 9.865094 7.988520 5.618491 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187557 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322965 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245442675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847171927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001180 -0.000000270 2 9 0.000001234 0.000001527 0.000000525 3 9 0.000000540 0.000000455 0.000000249 4 8 -0.000000045 -0.000000145 -0.000000021 5 7 0.000001229 -0.000000130 0.000000664 6 7 0.000001253 -0.000000951 0.000000736 7 7 0.000001960 -0.000000552 0.000001160 8 7 -0.000000564 0.000000074 -0.000000238 9 7 -0.000002281 -0.000003110 -0.000000925 10 6 0.000001682 -0.000001089 0.000001007 11 6 0.000001842 0.000000025 0.000000942 12 6 0.000000789 0.000000150 0.000000420 13 6 0.000000347 0.000000446 0.000000143 14 6 -0.000000047 0.000000978 -0.000000109 15 6 -0.000000582 0.000001193 -0.000000425 16 6 -0.000000414 0.000000769 -0.000000294 17 6 -0.000000540 0.000000489 -0.000000409 18 6 -0.000000780 -0.000000052 -0.000000328 19 6 -0.000002121 -0.000002519 -0.000000928 20 6 -0.000001129 -0.000000648 -0.000000586 21 6 -0.000001179 -0.000000884 -0.000000595 22 6 -0.000001490 -0.000001505 -0.000000666 23 6 -0.000001743 -0.000001914 -0.000000789 24 6 -0.000001673 -0.000001711 -0.000000740 25 6 -0.000001331 -0.000001121 -0.000000552 26 6 0.000000624 0.000000716 0.000000239 27 6 0.000000439 0.000000450 0.000000205 28 6 0.000000710 0.000000722 0.000000322 29 6 0.000001139 0.000001266 0.000000500 30 6 0.000001309 0.000001537 0.000000576 31 6 0.000001055 0.000001261 0.000000442 32 1 0.000001745 -0.000001579 0.000001074 33 1 0.000002059 0.000000481 0.000001059 34 1 -0.000000289 -0.000000284 -0.000000125 35 1 0.000000255 0.000001426 0.000000010 36 1 -0.000000738 0.000000531 -0.000000442 37 1 -0.000001016 -0.000000561 -0.000000485 38 1 -0.000001573 -0.000001660 -0.000000698 39 1 -0.000001843 -0.000002040 -0.000000784 40 1 -0.000001269 -0.000000942 -0.000000600 41 1 0.000000112 0.000000025 0.000000061 42 1 0.000001337 0.000001468 0.000000582 43 1 0.000001651 0.000001960 0.000000708 44 1 0.000001068 0.000000630 0.000000511 45 1 0.000000604 -0.000000128 0.000000344 46 1 -0.000000868 0.000000752 -0.000000535 47 1 -0.000000845 0.000001587 -0.000000596 48 1 -0.000000393 0.000001428 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= 4.64D-11 DEPred=-2.17D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00150 0.00233 0.00252 0.00354 0.00685 Eigenvalues --- 0.00866 0.01142 0.01383 0.01700 0.01739 Eigenvalues --- 0.01832 0.01869 0.01957 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02240 Eigenvalues --- 0.02246 0.02256 0.02269 0.02282 0.02295 Eigenvalues --- 0.02311 0.02318 0.02326 0.02336 0.02441 Eigenvalues --- 0.02514 0.02621 0.02780 0.03750 0.04630 Eigenvalues --- 0.04811 0.05011 0.05361 0.05496 0.05581 Eigenvalues --- 0.05705 0.06001 0.06468 0.06755 0.07199 Eigenvalues --- 0.07699 0.08219 0.08307 0.09540 0.12793 Eigenvalues --- 0.14665 0.15588 0.15893 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16016 Eigenvalues --- 0.16029 0.16133 0.16213 0.16928 0.17265 Eigenvalues --- 0.19082 0.19587 0.21023 0.22047 0.22307 Eigenvalues --- 0.22864 0.23013 0.23149 0.23848 0.24314 Eigenvalues --- 0.24475 0.24665 0.24927 0.25009 0.25043 Eigenvalues --- 0.25656 0.25780 0.25958 0.26491 0.27878 Eigenvalues --- 0.29636 0.29863 0.30676 0.31199 0.32211 Eigenvalues --- 0.33669 0.34433 0.34766 0.34989 0.35042 Eigenvalues --- 0.35142 0.35179 0.35440 0.35864 0.35953 Eigenvalues --- 0.35994 0.36028 0.36035 0.36060 0.36195 Eigenvalues --- 0.36504 0.36523 0.36622 0.37253 0.38527 Eigenvalues --- 0.39214 0.40772 0.41888 0.42777 0.42978 Eigenvalues --- 0.43567 0.44277 0.46151 0.46395 0.47237 Eigenvalues --- 0.47270 0.47608 0.47989 0.48247 0.48383 Eigenvalues --- 0.48879 0.50101 0.51067 0.52159 0.52899 Eigenvalues --- 0.53187 0.53673 0.55032 0.56267 0.61183 Eigenvalues --- 0.64385 0.68965 1.29346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.52095715D-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= 1.49856451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.770032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900789 8.090856 6.694012 2 9 0 -1.723578 11.016835 3.033698 3 9 0 2.311101 9.211244 -0.086302 4 8 0 1.182475 8.320958 4.470134 5 7 0 1.081517 11.278829 4.989416 6 7 0 2.355140 11.067817 5.378251 7 7 0 2.183430 13.004721 4.225266 8 7 0 -0.474352 7.323282 6.509522 9 7 0 3.564409 4.010994 12.041778 10 6 0 2.971825 12.129544 4.897522 11 6 0 1.001203 12.430694 4.301019 12 6 0 0.044770 10.309819 5.235367 13 6 0 0.064246 9.133172 4.230340 14 6 0 -1.252286 8.309437 4.388231 15 6 0 -1.246115 7.079321 3.480127 16 6 0 -1.420540 7.885667 5.816481 17 6 0 -2.169498 7.369018 8.064577 18 6 0 -0.874052 7.026978 7.792589 19 6 0 2.813711 4.524051 11.323207 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191032 6.312018 10.084739 22 6 0 0.701850 5.700238 10.942727 23 6 0 1.886965 5.155112 10.439302 24 6 0 2.162955 5.231824 9.071943 25 6 0 1.260648 5.843274 8.221566 26 6 0 0.183188 9.635530 2.803988 27 6 0 1.216702 9.193202 1.985005 28 6 0 1.305876 9.653698 0.684417 29 6 0 0.399085 10.549151 0.148836 30 6 0 -0.633364 11.001697 0.958256 31 6 0 -0.719156 10.539116 2.255740 32 1 0 4.028181 12.281077 5.043845 33 1 0 0.073616 12.798907 3.895191 34 1 0 1.028598 7.882521 5.322467 35 1 0 -2.084129 8.959711 4.117371 36 1 0 -2.727606 7.220881 8.972586 37 1 0 -1.093600 6.747550 10.489835 38 1 0 0.493941 5.647154 12.001440 39 1 0 3.079418 4.810847 8.684735 40 1 0 1.467105 5.898022 7.163133 41 1 0 1.944570 8.498217 2.371690 42 1 0 0.505977 10.884648 -0.871747 43 1 0 -1.366776 11.708192 0.598867 44 1 0 -0.910063 10.827561 5.197703 45 1 0 0.190128 9.913119 6.237514 46 1 0 -0.388000 6.452604 3.714427 47 1 0 -2.155292 6.497310 3.620372 48 1 0 -1.183240 7.378019 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378438 3.429582 5.616911 3.004804 0.000000 6 N 6.182097 4.704835 5.771494 3.121707 1.348271 7 N 7.489331 4.542712 5.744248 4.795781 2.185598 8 N 2.551627 5.223433 7.404596 2.810612 4.514179 9 N 9.329666 12.577366 13.255328 9.032121 10.426985 10 C 7.350237 5.172888 5.813049 4.229630 2.074951 11 C 6.307627 3.321074 5.597256 4.117207 1.344296 12 C 3.965824 2.911061 5.887553 2.415682 1.440250 13 C 3.993437 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753692 3.991401 5.469762 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296264 17 C 1.712975 6.230181 9.481898 5.006189 5.942419 18 C 2.538971 6.267990 8.774574 4.116114 5.455298 19 C 8.173559 11.465566 12.345011 8.002628 9.420427 20 C 3.976234 7.543409 9.508923 4.793167 6.229242 21 C 4.690851 8.614011 10.868131 6.119327 7.228480 22 C 6.061819 9.833700 11.685732 6.999546 8.167420 23 C 6.750435 10.111320 11.288066 6.793368 8.237107 24 C 6.282525 9.221274 9.986550 5.628565 7.375826 25 C 4.970171 7.911088 9.025926 4.496473 6.326464 26 C 5.198964 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659863 28 C 7.500249 4.068766 1.341734 4.015355 4.606995 29 C 7.731216 3.612043 2.345440 4.924648 4.942606 30 C 6.820053 2.344409 3.600930 4.776706 4.389518 31 C 5.518311 1.357313 4.053500 3.666055 3.355977 32 H 8.263876 6.222679 6.220181 4.910167 3.112923 33 H 6.232674 2.673547 5.807749 4.648887 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119532 10.555262 6.063908 6.844123 37 H 4.413466 8.614967 11.380530 6.625174 7.451057 38 H 6.757563 10.685095 12.732569 8.021463 9.012741 39 H 7.105232 9.670433 9.843013 5.803631 7.712444 40 H 4.909898 7.309921 8.015241 3.633714 5.816083 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902529 43 H 7.251835 2.556107 4.497887 5.740971 5.045336 44 H 3.700201 2.319601 6.396021 3.345315 2.052662 45 H 3.617016 3.891644 6.706848 2.577473 2.053653 46 H 4.227990 4.804099 5.416713 2.555040 5.203607 47 H 3.541527 4.577846 6.407304 3.897239 5.934151 48 H 4.647027 3.727070 4.682898 3.259808 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675356 0.000000 9 N 9.780782 11.995504 7.608463 0.000000 10 C 1.318584 1.356256 6.129832 10.830624 0.000000 11 C 2.202501 1.316399 5.756771 11.720953 2.080831 12 C 2.435732 3.585620 3.288215 9.919188 3.463119 13 C 3.210724 4.413599 2.959808 9.975291 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886754 3.135661 10.288715 6.730883 16 C 4.957205 6.459511 1.300712 8.866630 6.176395 17 C 6.431937 8.090083 2.300827 7.744169 7.689347 18 C 5.708336 7.603119 1.376160 6.844831 7.014868 19 C 8.852891 11.076994 6.466732 1.158931 9.957809 20 C 6.183380 8.269088 2.455417 5.378751 7.478789 21 C 7.159026 9.206725 3.726272 4.819549 8.411570 22 C 7.906180 10.033686 4.865289 3.500815 9.112260 23 C 7.797019 10.015913 5.071484 2.586650 8.973904 24 C 6.909350 9.160166 4.230318 3.503487 8.103000 25 C 6.047992 8.252773 2.851621 4.822716 7.313999 26 C 3.660007 4.168027 4.416994 11.331586 4.287131 27 C 4.040339 4.525595 5.179530 11.554467 4.492808 28 C 5.013259 4.953491 6.521649 12.881411 5.162893 29 C 5.607312 5.082420 7.185224 13.935884 5.627313 30 C 5.335906 4.756027 6.661275 13.759932 5.457770 31 C 4.413717 4.287569 5.338181 12.519259 4.809555 32 H 2.093536 2.144024 6.855709 10.843451 1.077154 33 H 3.225135 2.145373 6.092410 12.481184 3.138843 34 H 3.450933 5.364180 1.995171 8.158934 4.689768 35 H 5.073563 5.880970 3.315368 10.917510 6.018235 36 H 7.317955 8.950315 3.339809 7.701479 8.554802 37 H 7.529065 9.441184 4.069131 5.620882 8.761707 38 H 8.758669 10.837760 5.823071 3.479429 9.931109 39 H 7.113866 9.371726 4.865508 3.484928 8.241231 40 H 5.540866 7.723300 2.495562 5.635667 6.799195 41 H 3.976283 4.878666 4.934908 10.782841 4.541104 42 H 6.520386 5.769584 8.253939 14.945243 6.396456 43 H 6.091408 5.237912 7.413481 14.645944 6.122046 44 H 3.279005 3.905811 3.767052 10.645556 4.105402 45 H 2.599796 4.192899 2.687523 8.939259 3.800784 46 H 5.620793 7.057156 2.928838 9.535606 6.701924 47 H 6.657603 7.844540 3.443106 10.479353 7.722727 48 H 5.898796 6.796932 4.135810 11.232174 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059623 4.642814 4.775273 3.903996 4.685482 18 C 6.701328 4.261533 4.243357 3.657515 4.328798 19 C 10.728995 8.843299 8.894511 8.885684 9.193775 20 C 7.539326 5.241581 5.256564 4.914256 5.440702 21 C 8.503591 6.289231 6.503697 6.129124 6.732225 22 C 9.460494 7.365728 7.566223 7.320382 7.834975 23 C 9.560188 7.552855 7.595951 7.511333 7.870761 24 C 8.714076 6.707612 6.562486 6.562982 6.804661 25 C 7.670209 5.508699 5.308926 5.204926 5.503900 26 C 3.274629 2.526941 1.516902 2.515738 3.005707 27 C 3.986442 3.631131 2.524537 3.557027 3.573423 28 C 4.569939 4.767812 3.792909 4.697815 4.577780 29 C 4.598192 5.104470 4.333103 5.071076 5.083689 30 C 3.985964 4.385458 3.832047 4.404096 4.703226 31 C 3.274274 3.084532 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827094 3.681035 4.707063 5.884524 34 H 4.661544 2.620550 1.920116 2.501497 3.035402 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929042 5.585196 5.825822 4.937392 5.690515 37 H 8.659548 6.449425 6.798021 6.300337 7.019212 38 H 10.274736 8.229334 8.528010 8.252152 8.814287 39 H 9.033162 7.165607 6.900391 7.033046 7.137517 40 H 7.147347 5.020286 4.586446 4.572756 4.724570 41 H 4.480696 3.884816 2.719075 3.784438 3.663655 42 H 5.421533 6.151421 5.412401 6.114783 6.040625 43 H 4.453680 5.044308 4.676125 5.091554 5.453684 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157061 2.841163 4.206707 46 H 6.165350 4.168771 2.766973 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812253 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195728 4.258190 1.427720 2.792105 24 C 5.521082 4.934829 3.752697 2.447982 2.416780 25 C 4.140600 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831657 7.194109 6.541546 10.561887 7.379019 28 C 6.074320 8.471408 7.885294 11.906751 8.755039 29 C 6.521302 8.908974 8.511964 12.922802 9.527378 30 C 5.825088 8.127476 7.909769 12.699388 9.051039 31 C 4.495732 6.774629 6.558643 11.440329 7.717161 32 H 7.043093 8.465482 7.693702 10.053695 7.990200 33 H 5.483045 7.204098 7.028723 11.452371 8.019246 34 H 2.498467 4.243898 3.233192 7.104564 3.827134 35 H 2.116813 4.256528 4.325155 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821041 2.725006 2.720555 4.572257 2.154459 38 H 6.850539 5.055454 4.635703 2.665088 3.396883 39 H 6.158816 5.871964 4.619208 2.667281 3.396724 40 H 3.755355 4.025085 2.674280 4.583379 2.142896 41 H 4.854459 7.114044 6.284531 9.832552 6.940996 42 H 7.578770 9.968737 9.584196 13.946317 10.596233 43 H 6.468237 8.672348 8.596871 13.568340 9.808871 44 H 3.049297 4.665476 4.602082 9.545813 5.747064 45 H 2.623372 3.921536 3.446817 7.860631 4.308935 46 H 2.745621 4.789295 4.146993 8.477252 5.020540 47 H 2.700054 4.528911 4.396534 9.376482 5.559691 48 H 3.427317 5.715042 5.377688 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012186 9.055088 9.015266 7.911977 6.700170 27 C 8.711409 9.628430 9.393113 8.173898 7.079452 28 C 10.088292 11.010342 10.757915 9.520407 8.445708 29 C 10.817750 11.836879 11.713374 10.535988 9.383844 30 C 10.270417 11.383231 11.420370 10.341314 9.107815 31 C 8.912940 10.044787 10.136570 9.106840 7.846122 32 H 8.879304 9.442920 9.191036 8.330463 7.694313 33 H 8.969966 10.022652 10.224540 9.403449 8.276919 34 H 5.160738 6.037917 5.861531 4.729855 3.552062 35 H 6.797322 8.060480 8.379222 7.515494 6.143624 36 H 2.914983 4.237332 5.264306 5.280512 4.285790 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101414 8.733043 7.457239 6.460458 42 H 11.892828 12.903421 12.754393 11.557551 10.424650 43 H 10.976468 12.139612 12.262294 11.233671 9.970264 44 H 6.692553 7.867211 8.214280 7.467627 6.220840 45 H 5.283404 6.336344 6.570610 5.817264 4.652538 46 H 6.374907 7.348615 7.216847 6.058106 4.837729 47 H 6.758750 7.900346 8.039847 7.068829 5.767789 48 H 7.786847 8.873842 8.856170 7.736175 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176858 5.176475 5.772234 6.334905 6.329207 33 H 3.348086 4.237518 4.660458 4.382066 3.515021 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262803 9.533170 9.935398 9.105488 37 H 8.309204 9.146084 10.504733 11.118297 10.447995 38 H 10.029797 10.650156 12.032732 12.826643 12.324523 39 H 8.139343 8.219558 9.518600 10.628917 10.574018 40 H 5.883839 6.142795 7.490318 8.483751 8.304215 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359491 3.616193 4.721989 5.487681 5.324560 47 H 3.997925 4.616558 5.528319 5.915557 5.449095 48 H 2.664475 3.042592 3.799994 4.217544 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331269 5.207683 0.000000 35 H 2.797023 7.017846 4.409609 3.507373 0.000000 36 H 7.756325 9.310277 8.046189 5.279224 5.197183 37 H 9.072844 9.301149 9.026109 5.700314 6.817852 38 H 10.971853 10.242456 10.818295 7.063384 8.931854 39 H 9.411387 8.364244 9.786914 4.994586 8.045875 40 H 7.099436 7.196797 7.761667 2.742002 5.591231 41 H 3.357700 5.078571 4.931274 3.150425 4.414838 42 H 3.376614 7.024968 5.155096 6.903202 5.941829 43 H 2.128704 7.013673 3.759008 6.533451 4.522014 44 H 2.962228 5.150014 2.559368 3.528064 2.456504 45 H 4.131972 4.665054 3.718578 2.379848 3.252113 46 H 4.351668 7.432437 6.365636 2.576277 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200022 7.616002 5.753002 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293858 4.941992 4.287730 0.000000 40 H 4.756014 4.283206 4.941578 2.469165 0.000000 41 H 8.187347 8.843054 10.147166 7.398589 5.472378 42 H 10.990457 12.196712 13.897857 11.612063 9.505236 43 H 9.597239 11.068598 13.046728 11.520559 9.212956 44 H 5.528232 6.684822 8.665949 8.017244 5.814998 45 H 4.820989 5.454450 7.177297 6.353745 4.313751 46 H 5.806224 6.818432 8.372642 6.278719 3.955066 47 H 5.431141 6.955525 8.830826 7.476237 5.102163 48 H 6.719082 8.079684 9.865097 7.988507 5.618475 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380586 6.440125 6.187562 4.648968 4.321501 47 H 4.729874 6.819841 6.074911 4.773850 4.900835 48 H 3.322963 5.107481 4.707071 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246352237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848081471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000022 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2926 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 0.000001161 -0.000000165 2 9 0.000001229 0.000001531 0.000000540 3 9 0.000000537 0.000000452 0.000000247 4 8 0.000000004 -0.000000149 0.000000015 5 7 0.000001197 -0.000000397 0.000000757 6 7 0.000001061 -0.000000789 0.000000698 7 7 0.000002324 -0.000000570 0.000001230 8 7 -0.000000616 0.000000168 -0.000000510 9 7 -0.000002415 -0.000003009 -0.000001053 10 6 0.000001669 -0.000000944 0.000000877 11 6 0.000001819 -0.000000144 0.000001057 12 6 0.000000889 0.000000217 0.000000395 13 6 0.000000200 0.000000436 0.000000123 14 6 0.000000031 0.000001013 -0.000000131 15 6 -0.000000604 0.000001226 -0.000000392 16 6 -0.000000212 0.000000618 -0.000000120 17 6 -0.000000808 0.000000523 -0.000000358 18 6 -0.000000781 0.000000051 -0.000000497 19 6 -0.000001960 -0.000002629 -0.000000791 20 6 -0.000001068 -0.000000715 -0.000000461 21 6 -0.000001203 -0.000000912 -0.000000499 22 6 -0.000001549 -0.000001504 -0.000000731 23 6 -0.000001716 -0.000001943 -0.000000686 24 6 -0.000001639 -0.000001694 -0.000000692 25 6 -0.000001327 -0.000001068 -0.000000705 26 6 0.000000625 0.000000692 0.000000289 27 6 0.000000466 0.000000408 0.000000222 28 6 0.000000681 0.000000757 0.000000280 29 6 0.000001184 0.000001247 0.000000478 30 6 0.000001316 0.000001528 0.000000584 31 6 0.000001029 0.000001306 0.000000430 32 1 0.000001700 -0.000001585 0.000001064 33 1 0.000001943 0.000000557 0.000000984 34 1 -0.000000281 -0.000000306 -0.000000138 35 1 0.000000240 0.000001439 -0.000000001 36 1 -0.000000739 0.000000539 -0.000000454 37 1 -0.000001019 -0.000000602 -0.000000498 38 1 -0.000001585 -0.000001685 -0.000000691 39 1 -0.000001786 -0.000002031 -0.000000805 40 1 -0.000001257 -0.000000911 -0.000000600 41 1 0.000000119 0.000000025 0.000000069 42 1 0.000001335 0.000001464 0.000000591 43 1 0.000001643 0.000001966 0.000000710 44 1 0.000001039 0.000000653 0.000000503 45 1 0.000000614 -0.000000144 0.000000319 46 1 -0.000000862 0.000000760 -0.000000535 47 1 -0.000000842 0.000001575 -0.000000595 48 1 -0.000000390 0.000001420 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003009 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000042 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= 1.36D-12 DEPred=-6.77D-12 R=-2.02D-01 Trust test=-2.02D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00160 0.00170 0.00260 0.00350 0.00683 Eigenvalues --- 0.00872 0.01145 0.01387 0.01700 0.01746 Eigenvalues --- 0.01831 0.01870 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02241 Eigenvalues --- 0.02247 0.02256 0.02269 0.02282 0.02296 Eigenvalues --- 0.02311 0.02318 0.02328 0.02337 0.02440 Eigenvalues --- 0.02514 0.02620 0.02784 0.03753 0.04628 Eigenvalues --- 0.04900 0.05009 0.05369 0.05511 0.05582 Eigenvalues --- 0.05705 0.06006 0.06479 0.06759 0.07224 Eigenvalues --- 0.07696 0.08287 0.08339 0.09542 0.12793 Eigenvalues --- 0.14760 0.15600 0.15889 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16016 Eigenvalues --- 0.16029 0.16136 0.16215 0.16930 0.17263 Eigenvalues --- 0.19083 0.19578 0.21079 0.22047 0.22307 Eigenvalues --- 0.22857 0.23057 0.23141 0.23898 0.24322 Eigenvalues --- 0.24489 0.24666 0.24936 0.25008 0.25042 Eigenvalues --- 0.25726 0.25813 0.25948 0.26493 0.27876 Eigenvalues --- 0.29658 0.29902 0.30691 0.31219 0.32217 Eigenvalues --- 0.33658 0.34391 0.34767 0.34992 0.35042 Eigenvalues --- 0.35146 0.35184 0.35432 0.35866 0.35953 Eigenvalues --- 0.35994 0.36030 0.36035 0.36065 0.36196 Eigenvalues --- 0.36505 0.36525 0.36611 0.37250 0.38606 Eigenvalues --- 0.39234 0.40783 0.41941 0.42816 0.42977 Eigenvalues --- 0.43575 0.44292 0.46151 0.46404 0.47270 Eigenvalues --- 0.47310 0.47611 0.47998 0.48246 0.48392 Eigenvalues --- 0.48877 0.50168 0.51081 0.52212 0.52912 Eigenvalues --- 0.53194 0.53674 0.55064 0.56263 0.61187 Eigenvalues --- 0.64501 0.69112 1.29469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.13048460D-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= 1.59615740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13789 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 0.00000 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2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13941 D85 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 0.00000 0.00000 -0.00001 -0.00001 -3.11947 D88 0.01369 -0.00000 0.00000 -0.00000 -0.00000 0.01368 D89 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13285 -0.00000 0.00000 -0.00000 -0.00000 -3.13285 D93 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D95 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.565443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900808 8.090831 6.694009 2 9 0 -1.723565 11.016856 3.033707 3 9 0 2.311072 9.211211 -0.086315 4 8 0 1.182463 8.320945 4.470128 5 7 0 1.081545 11.278815 4.989410 6 7 0 2.355166 11.067787 5.378241 7 7 0 2.183478 13.004692 4.225256 8 7 0 -0.474358 7.323299 6.509531 9 7 0 3.564433 4.011042 12.041786 10 6 0 2.971863 12.129505 4.897510 11 6 0 1.001243 12.430681 4.301014 12 6 0 0.044785 10.309819 5.235367 13 6 0 0.064243 9.133171 4.230340 14 6 0 -1.252298 8.309452 4.388238 15 6 0 -1.246149 7.079339 3.480130 16 6 0 -1.420548 7.885675 5.816488 17 6 0 -2.169516 7.368991 8.064572 18 6 0 -0.874062 7.026973 7.792591 19 6 0 2.813728 4.524089 11.323214 20 6 0 0.071477 6.388579 8.713490 21 6 0 -0.191085 6.311925 10.084728 22 6 0 0.701804 5.700157 10.942717 23 6 0 1.886975 5.155137 10.439307 24 6 0 2.163011 5.231942 9.071963 25 6 0 1.260696 5.843380 8.221585 26 6 0 0.183182 9.635528 2.803987 27 6 0 1.216686 9.193186 1.984998 28 6 0 1.305857 9.653679 0.684409 29 6 0 0.399075 10.549143 0.148834 30 6 0 -0.633364 11.001703 0.958259 31 6 0 -0.719154 10.539124 2.255744 32 1 0 4.028222 12.281024 5.043828 33 1 0 0.073659 12.798906 3.895189 34 1 0 1.028588 7.882515 5.322465 35 1 0 -2.084134 8.959736 4.117387 36 1 0 -2.727629 7.220843 8.972576 37 1 0 -1.093699 6.747369 10.489815 38 1 0 0.493857 5.646999 12.001418 39 1 0 3.079516 4.811047 8.684766 40 1 0 1.467192 5.898199 7.163164 41 1 0 1.944547 8.498191 2.371679 42 1 0 0.505965 10.884638 -0.871751 43 1 0 -1.366769 11.708207 0.598873 44 1 0 -0.910041 10.827574 5.197706 45 1 0 0.190142 9.913118 6.237514 46 1 0 -0.388035 6.452615 3.714415 47 1 0 -2.155328 6.497334 3.620385 48 1 0 -1.183287 7.378040 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831701 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655288 4.216188 4.777814 0.000000 5 N 5.378479 3.429583 5.616913 3.004802 0.000000 6 N 6.182133 4.704836 5.771498 3.121705 1.348271 7 N 7.489375 4.542715 5.744251 4.795778 2.185598 8 N 2.551627 5.223431 7.404594 2.810608 4.514167 9 N 9.329670 12.577354 13.255320 9.032112 10.426949 10 C 7.350277 5.172890 5.813054 4.229627 2.074951 11 C 6.307672 3.321076 5.597258 4.117205 1.344296 12 C 3.965862 2.911060 5.887554 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753670 3.991398 5.469756 2.901695 5.033059 16 C 1.733004 4.199998 7.108102 2.962737 4.296269 17 C 1.712975 6.230200 9.481899 5.006197 5.942453 18 C 2.538971 6.267998 8.774574 4.116117 5.455308 19 C 8.173562 11.465556 12.345004 8.002620 9.420396 20 C 3.976235 7.543411 9.508922 4.793167 6.229239 21 C 4.690851 8.614045 10.868154 6.119357 7.228544 22 C 6.061819 9.833724 11.685752 6.999569 8.167466 23 C 6.750439 10.111313 11.288061 6.793363 8.237083 24 C 6.282529 9.221238 9.986519 5.628525 7.375736 25 C 4.970175 7.911052 9.025895 4.496429 6.326374 26 C 5.198976 2.365698 3.614112 2.345787 2.878111 27 C 6.351671 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015355 4.606996 29 C 7.731225 3.612043 2.345440 4.924647 4.942607 30 C 6.820067 2.344409 3.600930 4.776706 4.389520 31 C 5.518329 1.357313 4.053500 3.666055 3.355978 32 H 8.263914 6.222681 6.220187 4.910163 3.112923 33 H 6.232721 2.673549 5.807749 4.648886 2.126930 34 H 4.167095 4.757820 5.715339 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119552 10.555263 6.063917 6.844162 37 H 4.413465 8.615033 11.380576 6.625231 7.451184 38 H 6.757562 10.685137 12.732602 8.021502 9.012823 39 H 7.105236 9.670374 9.842958 5.803565 7.712300 40 H 4.909905 7.309856 8.015181 3.633622 5.815923 41 H 6.505839 4.498556 2.585435 2.239570 3.915247 42 H 8.755123 4.498988 2.583733 5.963710 5.902531 43 H 7.251852 2.556108 4.497887 5.740971 5.045337 44 H 3.700248 2.319599 6.396021 3.345315 2.052662 45 H 3.617055 3.891643 6.706850 2.577474 2.053653 46 H 4.227974 4.804092 5.416695 2.555038 5.203603 47 H 3.541488 4.577848 6.407300 3.897239 5.934150 48 H 4.647005 3.727062 4.682899 3.259818 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675345 0.000000 9 N 9.780736 11.995454 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830571 0.000000 11 C 2.202501 1.316399 5.756761 11.720914 2.080831 12 C 2.435731 3.585620 3.288207 9.919166 3.463119 13 C 3.210723 4.413599 2.959804 9.975281 4.228166 14 C 4.647829 5.820344 2.465272 10.012692 5.718016 15 C 5.699123 6.886752 3.135674 10.288737 6.730882 16 C 4.957208 6.459517 1.300712 8.866631 6.176398 17 C 6.431968 8.090120 2.300827 7.744174 7.689380 18 C 5.708343 7.603128 1.376160 6.844833 7.014875 19 C 8.852851 11.076952 6.466733 1.158931 9.957763 20 C 6.183373 8.269084 2.455417 5.378753 7.478782 21 C 7.159095 9.206797 3.726280 4.819549 8.411642 22 C 7.906228 10.033737 4.865294 3.500815 9.112312 23 C 7.796988 10.015881 5.071485 2.586650 8.973869 24 C 6.909239 9.160057 4.230313 3.503488 8.102881 25 C 6.047883 8.252670 2.851614 4.822717 7.313887 26 C 3.660009 4.168028 4.416991 11.331576 4.287132 27 C 4.040342 4.525596 5.179527 11.554458 4.492810 28 C 5.013263 4.953494 6.521647 12.881402 5.162897 29 C 5.607315 5.082424 7.185222 13.935873 5.627318 30 C 5.335909 4.756031 6.661273 13.759921 5.457774 31 C 4.413719 4.287572 5.338179 12.519248 4.809558 32 H 2.093536 2.144024 6.855694 10.843390 1.077154 33 H 3.225135 2.145373 6.092403 12.481150 3.138843 34 H 3.450924 5.364172 1.995167 8.158926 4.689759 35 H 5.073561 5.880971 3.315367 10.917508 6.018234 36 H 7.317993 8.950359 3.339809 7.701488 8.554843 37 H 7.529201 9.441329 4.069145 5.620880 8.761853 38 H 8.758760 10.837858 5.823078 3.479429 9.931209 39 H 7.113690 9.371550 4.865499 3.484929 8.241040 40 H 5.540676 7.723122 2.495548 5.635666 6.799000 41 H 3.976285 4.878667 4.934905 10.782833 4.541106 42 H 6.520390 5.769589 8.253937 14.945232 6.396461 43 H 6.091412 5.237917 7.413480 14.645933 6.122050 44 H 3.279005 3.905811 3.767047 10.645536 4.105402 45 H 2.599796 4.192899 2.687511 8.939235 3.800784 46 H 5.620790 7.057149 2.928859 9.535637 6.701918 47 H 6.657601 7.844541 3.443115 10.479375 7.722726 48 H 5.898800 6.796933 4.135823 11.232200 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368316 2.891604 2.505337 1.499263 2.477733 17 C 7.059660 4.642844 4.775285 3.903996 4.685469 18 C 6.701339 4.261543 4.243362 3.657517 4.328801 19 C 10.728961 8.843280 8.894503 8.885686 9.193796 20 C 7.539324 5.241581 5.256564 4.914258 5.440712 21 C 8.503657 6.289284 6.503729 6.129134 6.732222 22 C 9.460541 7.365765 7.566246 7.320390 7.834977 23 C 9.560163 7.552841 7.595945 7.511336 7.870779 24 C 8.713983 6.707547 6.562449 6.562978 6.804693 25 C 7.670119 5.508631 5.308885 5.204920 5.503932 26 C 3.274629 2.526941 1.516902 2.515737 3.005704 27 C 3.986442 3.631132 2.524537 3.557025 3.573418 28 C 4.569941 4.767813 3.792909 4.697814 4.577774 29 C 4.598194 5.104470 4.333103 5.071075 5.083683 30 C 3.985966 4.385458 3.832047 4.404096 4.703220 31 C 3.274276 3.084532 2.547438 3.131008 3.707688 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681036 4.707065 5.884523 34 H 4.661537 2.620546 1.920115 2.501498 3.035411 35 H 4.647659 2.757699 2.158324 1.090038 2.155043 36 H 7.929085 5.585229 5.825835 4.937390 5.690499 37 H 8.659681 6.449529 6.798081 6.300356 7.019198 38 H 10.274824 8.229398 8.528049 8.252164 8.814282 39 H 9.033014 7.165504 6.900330 7.033036 7.137561 40 H 7.147191 5.020163 4.586368 4.572742 4.724622 41 H 4.480696 3.884816 2.719074 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040618 43 H 4.453683 5.044308 4.676126 5.091555 5.453678 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157062 2.841162 4.206709 46 H 6.165344 4.168771 2.766969 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165372 1.088582 48 H 5.812253 4.236027 2.803395 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219826 0.000000 21 C 4.712340 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934836 3.752698 2.447983 2.416780 25 C 4.140596 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727870 10.277344 6.743691 27 C 4.831656 7.194114 6.541547 10.561879 7.379019 28 C 6.074319 8.471412 7.885295 11.906743 8.755039 29 C 6.521303 8.908981 8.511967 12.922794 9.527379 30 C 5.825091 8.127488 7.909773 12.699379 9.051040 31 C 4.495736 6.774642 6.558649 11.440320 7.717162 32 H 7.043095 8.465514 7.693708 10.053642 7.990191 33 H 5.483054 7.204136 7.028736 11.452342 8.019247 34 H 2.498466 4.243905 3.233195 7.104557 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595803 2.931686 37 H 4.821054 2.724995 2.720558 4.572256 2.154460 38 H 6.850545 5.055449 4.635704 2.665088 3.396883 39 H 6.158810 5.871973 4.619209 2.667282 3.396724 40 H 3.755348 4.025098 2.674282 4.583378 2.142896 41 H 4.854456 7.114045 6.284531 9.832545 6.940995 42 H 7.578771 9.968743 9.584199 13.946308 10.596233 43 H 6.468241 8.672362 8.596876 13.568330 9.808873 44 H 3.049307 4.665511 4.602096 9.545796 5.747067 45 H 2.623378 3.921571 3.446829 7.860610 4.308934 46 H 2.745624 4.789288 4.147002 8.477282 5.020557 47 H 2.700048 4.528883 4.396528 9.376502 5.559694 48 H 3.427316 5.715030 5.377691 10.154624 6.478370 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012216 9.055111 9.015261 7.911941 6.700133 27 C 8.711436 9.628451 9.393107 8.173864 7.079417 28 C 10.088318 11.010363 10.757909 9.520374 8.445675 29 C 10.817777 11.836901 11.713368 10.535954 9.383811 30 C 10.270447 11.383254 11.420364 10.341279 9.107781 31 C 8.912972 10.044810 10.136564 9.106805 7.846086 32 H 8.879379 9.442974 9.190996 8.330332 7.694192 33 H 8.970028 10.022697 10.224520 9.403368 8.276841 34 H 5.160766 6.037938 5.861526 4.729819 3.552019 35 H 6.797330 8.060486 8.379222 7.515485 6.143615 36 H 2.914974 4.237328 5.264315 5.280527 4.285806 37 H 1.080935 2.127347 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101433 8.733038 7.457205 6.460423 42 H 11.892856 12.903443 12.754388 11.557518 10.424618 43 H 10.976499 12.139636 12.262288 11.233637 9.970231 44 H 6.692605 7.867248 8.214269 7.467570 6.220782 45 H 5.283464 6.336385 6.570593 5.817192 4.652461 46 H 6.374910 7.348624 7.216875 6.058151 4.837774 47 H 6.758725 7.900331 8.039863 7.068874 5.767835 48 H 7.786848 8.873849 8.856191 7.736207 6.466024 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772239 6.334911 6.329212 33 H 3.348086 4.237518 4.660458 4.382066 3.515022 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706001 3.936622 4.874314 4.943881 4.031682 36 H 7.235677 8.262808 9.533174 9.935406 9.105500 37 H 8.309262 9.146136 10.504784 11.118352 10.448054 38 H 10.029836 10.650192 12.032768 12.826681 12.324563 39 H 8.139283 8.219499 9.518543 10.628860 10.573960 40 H 5.883768 6.142727 7.490255 8.483689 8.304152 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252033 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359479 3.616177 4.721972 5.487664 5.324546 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664475 3.042594 3.799993 4.217539 3.951577 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902231 4.150439 0.000000 34 H 4.417799 5.331260 5.207678 0.000000 35 H 2.797026 7.017845 4.409611 3.507372 0.000000 36 H 7.756339 9.310318 8.046233 5.279232 5.197181 37 H 9.072905 9.301300 9.026235 5.700365 6.817871 38 H 10.971893 10.242562 10.818377 7.063418 8.931864 39 H 9.411328 8.364032 9.786783 4.994526 8.045860 40 H 7.099371 7.196591 7.761530 2.741907 5.591215 41 H 3.357700 5.078574 4.931273 3.150425 4.414838 42 H 3.376614 7.024975 5.155097 6.903201 5.941831 43 H 2.128704 7.013678 3.759009 6.533450 4.522018 44 H 2.962226 5.150014 2.559369 3.528062 2.456502 45 H 4.131972 4.665053 3.718578 2.379844 3.252108 46 H 4.351657 7.432430 6.365630 2.576287 3.053653 47 H 4.501212 8.585660 6.689822 3.866927 2.513067 48 H 3.200016 7.616007 5.753000 3.671876 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.279456 0.000000 38 H 4.693489 2.452772 0.000000 39 H 6.293877 4.941991 4.287730 0.000000 40 H 4.756036 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843102 10.147200 7.398531 5.472308 42 H 10.990464 12.196766 13.897895 11.612006 9.505177 43 H 9.597253 11.068659 13.046769 11.520501 9.212895 44 H 5.528270 6.684924 8.666012 8.017154 5.814894 45 H 4.821027 5.454565 7.177368 6.353634 4.313614 46 H 5.806215 6.818422 8.372643 6.278777 3.955137 47 H 5.431109 6.955476 8.830796 7.476304 5.102244 48 H 6.719066 8.079677 9.865098 7.988549 5.618521 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768567 0.000000 46 H 3.380571 6.440107 6.187549 4.648968 4.321504 47 H 4.729870 6.819839 6.074912 4.773852 4.900834 48 H 3.322970 5.107475 4.707061 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244647318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846376604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000035 -0.000019 0.000027 Rot= 1.000000 0.000001 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3015 1523. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 0.000001207 -0.000000260 2 9 0.000001241 0.000001535 0.000000526 3 9 0.000000544 0.000000448 0.000000238 4 8 -0.000000032 -0.000000156 0.000000047 5 7 0.000001173 -0.000000123 0.000000767 6 7 0.000001235 -0.000000916 0.000000673 7 7 0.000002103 -0.000000560 0.000001185 8 7 -0.000000609 0.000000076 -0.000000301 9 7 -0.000002335 -0.000003077 -0.000000965 10 6 0.000001684 -0.000001025 0.000000993 11 6 0.000001784 -0.000000108 0.000000951 12 6 0.000000852 0.000000115 0.000000377 13 6 0.000000322 0.000000562 0.000000151 14 6 -0.000000027 0.000000939 -0.000000130 15 6 -0.000000557 0.000001214 -0.000000361 16 6 -0.000000398 0.000000726 -0.000000222 17 6 -0.000000620 0.000000528 -0.000000419 18 6 -0.000000763 -0.000000029 -0.000000432 19 6 -0.000002134 -0.000002510 -0.000000982 20 6 -0.000001098 -0.000000672 -0.000000472 21 6 -0.000001172 -0.000000891 -0.000000552 22 6 -0.000001372 -0.000001548 -0.000000742 23 6 -0.000001764 -0.000001908 -0.000000706 24 6 -0.000001717 -0.000001709 -0.000000658 25 6 -0.000001262 -0.000001174 -0.000000598 26 6 0.000000645 0.000000671 0.000000234 27 6 0.000000467 0.000000426 0.000000213 28 6 0.000000662 0.000000763 0.000000325 29 6 0.000001176 0.000001252 0.000000480 30 6 0.000001314 0.000001525 0.000000585 31 6 0.000001004 0.000001297 0.000000429 32 1 0.000001752 -0.000001575 0.000001073 33 1 0.000002043 0.000000517 0.000001037 34 1 -0.000000279 -0.000000288 -0.000000162 35 1 0.000000225 0.000001416 0.000000010 36 1 -0.000000707 0.000000498 -0.000000422 37 1 -0.000001031 -0.000000531 -0.000000503 38 1 -0.000001576 -0.000001660 -0.000000715 39 1 -0.000001846 -0.000002034 -0.000000782 40 1 -0.000001288 -0.000000928 -0.000000603 41 1 0.000000108 0.000000039 0.000000067 42 1 0.000001340 0.000001465 0.000000589 43 1 0.000001643 0.000001963 0.000000713 44 1 0.000001039 0.000000628 0.000000499 45 1 0.000000608 -0.000000131 0.000000331 46 1 -0.000000893 0.000000752 -0.000000551 47 1 -0.000000861 0.000001578 -0.000000604 48 1 -0.000000369 0.000001418 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000031 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= -4.18D-11 DEPred=-2.57D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00156 0.00212 0.00257 0.00351 0.00686 Eigenvalues --- 0.00869 0.01143 0.01383 0.01700 0.01741 Eigenvalues --- 0.01830 0.01868 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02241 Eigenvalues --- 0.02246 0.02256 0.02269 0.02282 0.02295 Eigenvalues --- 0.02311 0.02318 0.02327 0.02336 0.02441 Eigenvalues --- 0.02514 0.02620 0.02781 0.03751 0.04627 Eigenvalues --- 0.04834 0.05008 0.05366 0.05499 0.05580 Eigenvalues --- 0.05705 0.06003 0.06475 0.06755 0.07206 Eigenvalues --- 0.07702 0.08287 0.08306 0.09540 0.12787 Eigenvalues --- 0.14672 0.15588 0.15896 0.15922 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16017 Eigenvalues --- 0.16030 0.16136 0.16216 0.16932 0.17260 Eigenvalues --- 0.19077 0.19582 0.21032 0.22047 0.22304 Eigenvalues --- 0.22873 0.23025 0.23142 0.23866 0.24327 Eigenvalues --- 0.24481 0.24666 0.24930 0.25009 0.25045 Eigenvalues --- 0.25693 0.25781 0.25958 0.26511 0.27892 Eigenvalues --- 0.29641 0.29876 0.30684 0.31216 0.32213 Eigenvalues --- 0.33670 0.34428 0.34761 0.34992 0.35042 Eigenvalues --- 0.35146 0.35184 0.35438 0.35867 0.35953 Eigenvalues --- 0.35994 0.36028 0.36035 0.36064 0.36196 Eigenvalues --- 0.36504 0.36525 0.36628 0.37245 0.38591 Eigenvalues --- 0.39242 0.40777 0.41885 0.42756 0.42975 Eigenvalues --- 0.43570 0.44300 0.46151 0.46409 0.47269 Eigenvalues --- 0.47297 0.47608 0.47987 0.48253 0.48397 Eigenvalues --- 0.48881 0.50129 0.51094 0.52176 0.52921 Eigenvalues --- 0.53192 0.53674 0.55058 0.56263 0.61188 Eigenvalues --- 0.64430 0.68986 1.29413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.97683209D-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= 1.55515673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91629 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10800 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20813 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20134 -0.00000 0.00000 0.00001 0.00001 1.20135 D6 -0.89673 0.00000 0.00000 0.00001 0.00001 -0.89672 D7 -2.97703 0.00000 0.00000 0.00001 0.00001 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 -0.00000 0.00000 0.00000 0.00000 -3.07261 D13 0.07971 0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37886 -0.00000 0.00000 -0.00000 -0.00000 -1.37886 D15 2.76644 0.00000 0.00000 -0.00000 -0.00000 2.76644 D16 0.71756 0.00000 0.00000 -0.00000 -0.00000 0.71755 D17 1.67709 -0.00000 0.00000 -0.00000 -0.00000 1.67709 D18 -0.46080 -0.00000 0.00000 -0.00000 -0.00000 -0.46080 D19 -2.50968 -0.00000 0.00000 -0.00000 -0.00000 -2.50969 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 -0.00000 0.00000 -0.00000 -0.00000 -3.13556 D24 0.00631 0.00000 0.00000 0.00000 0.00000 0.00632 D25 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 0.00000 0.00000 0.00000 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-0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.601610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090852 6.694013 2 9 0 -1.723576 11.016840 3.033699 3 9 0 2.311093 9.211234 -0.086305 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081524 11.278827 4.989415 6 7 0 2.355145 11.067810 5.378254 7 7 0 2.183446 13.004712 4.225262 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564416 4.011004 12.041778 10 6 0 2.971836 12.129534 4.897523 11 6 0 1.001216 12.430690 4.301014 12 6 0 0.044773 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309442 4.388233 15 6 0 -1.246123 7.079326 3.480129 16 6 0 -1.420542 7.885670 5.816484 17 6 0 -2.169502 7.369013 8.064577 18 6 0 -0.874055 7.026977 7.792590 19 6 0 2.813716 4.524059 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191047 6.311990 10.084736 22 6 0 0.701837 5.700212 10.942723 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162971 5.231858 9.071948 25 6 0 1.260662 5.843305 8.221571 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216697 9.193198 1.985003 28 6 0 1.305870 9.653692 0.684415 29 6 0 0.399081 10.549146 0.148835 30 6 0 -0.633366 11.001697 0.958255 31 6 0 -0.719157 10.539117 2.255740 32 1 0 4.028192 12.281062 5.043848 33 1 0 0.073632 12.798905 3.895183 34 1 0 1.028595 7.882521 5.322468 35 1 0 -2.084131 8.959717 4.117375 36 1 0 -2.727611 7.220874 8.972585 37 1 0 -1.093628 6.747496 10.489830 38 1 0 0.493917 5.647106 12.001432 39 1 0 3.079446 4.810904 8.684743 40 1 0 1.467130 5.898074 7.163142 41 1 0 1.944564 8.498211 2.371688 42 1 0 0.505973 10.884642 -0.871750 43 1 0 -1.366776 11.708193 0.598866 44 1 0 -0.910059 10.827567 5.197702 45 1 0 0.190128 9.913122 6.237514 46 1 0 -0.388009 6.452607 3.714427 47 1 0 -2.155302 6.497317 3.620377 48 1 0 -1.183251 7.378024 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831682 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378447 3.429585 5.616913 3.004802 0.000000 6 N 6.182103 4.704838 5.771500 3.121706 1.348271 7 N 7.489342 4.542717 5.744248 4.795776 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514176 9 N 9.329667 12.577365 13.255324 9.032118 10.426976 10 C 7.350245 5.172893 5.813054 4.229627 2.074951 11 C 6.307640 3.321077 5.597253 4.117203 1.344296 12 C 3.965833 2.911061 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991400 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481898 5.006191 5.942427 18 C 2.538971 6.267993 8.774573 4.116114 5.455301 19 C 8.173560 11.465565 12.345008 8.002625 9.420420 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614023 10.868137 6.119335 7.228500 22 C 6.061819 9.833709 11.685737 6.999552 8.167435 23 C 6.750436 10.111320 11.288063 6.793367 8.237101 24 C 6.282527 9.221265 9.986540 5.628553 7.375801 25 C 4.970173 7.911078 9.025915 4.496460 6.326438 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518316 1.357313 4.053500 3.666056 3.355980 32 H 8.263883 6.222684 6.220189 4.910164 3.112923 33 H 6.232690 2.673549 5.807741 4.648883 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413007 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063909 6.844132 37 H 4.413465 8.614988 11.380543 6.625191 7.451095 38 H 6.757563 10.685110 12.732578 8.021474 9.012766 39 H 7.105233 9.670417 9.842995 5.803612 7.712403 40 H 4.909900 7.309902 8.015222 3.633687 5.816036 41 H 6.505838 4.498556 2.585435 2.239571 3.915246 42 H 8.755117 4.498987 2.583733 5.963711 5.902532 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700214 2.319600 6.396020 3.345315 2.052662 45 H 3.617023 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804098 5.416709 2.555040 5.203606 47 H 3.541519 4.577846 6.407302 3.897240 5.934151 48 H 4.647023 3.727067 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780767 11.995490 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830607 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435731 3.585620 3.288214 9.919185 3.463119 13 C 3.210724 4.413598 2.959807 9.975289 4.228167 14 C 4.647830 5.820344 2.465271 10.012690 5.718017 15 C 5.699124 6.886753 3.135663 10.288718 6.730882 16 C 4.957204 6.459512 1.300712 8.866630 6.176394 17 C 6.431942 8.090093 2.300827 7.744170 7.689353 18 C 5.708335 7.603121 1.376160 6.844831 7.014867 19 C 8.852878 11.076982 6.466732 1.158931 9.957794 20 C 6.183375 8.269087 2.455417 5.378751 7.478784 21 C 7.159043 9.206746 3.726275 4.819549 8.411588 22 C 7.906192 10.033701 4.865290 3.500815 9.112273 23 C 7.797009 10.015904 5.071484 2.586650 8.973892 24 C 6.909316 9.160133 4.230316 3.503487 8.102963 25 C 6.047958 8.252742 2.851619 4.822716 7.313964 26 C 3.660011 4.168027 4.416994 11.331584 4.287134 27 C 4.040344 4.525594 5.179528 11.554464 4.492811 28 C 5.013266 4.953491 6.521648 12.881407 5.162898 29 C 5.607319 5.082423 7.185223 13.935880 5.627320 30 C 5.335912 4.756031 6.661275 13.759929 5.457777 31 C 4.413722 4.287572 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855703 10.843430 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450930 5.364175 1.995170 8.158932 4.689763 35 H 5.073563 5.880972 3.315368 10.917509 6.018236 36 H 7.317961 8.950326 3.339809 7.701481 8.554809 37 H 7.529101 9.441227 4.069136 5.620882 8.761747 38 H 8.758693 10.837790 5.823073 3.479429 9.931137 39 H 7.113814 9.371673 4.865505 3.484928 8.241174 40 H 5.540809 7.723246 2.495558 5.635666 6.799136 41 H 3.976286 4.878663 4.934907 10.782838 4.541105 42 H 6.520393 5.769588 8.253938 14.945239 6.396463 43 H 6.091415 5.237918 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767054 10.645555 4.105402 45 H 2.599795 4.192899 2.687521 8.939256 3.800783 46 H 5.620793 7.057153 2.928841 9.535611 6.701923 47 H 6.657603 7.844540 3.443108 10.479357 7.722727 48 H 5.898798 6.796931 4.135812 11.232178 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059634 4.642822 4.775276 3.903996 4.685478 18 C 6.701332 4.261537 4.243359 3.657515 4.328798 19 C 10.728987 8.843297 8.894509 8.885684 9.193778 20 C 7.539327 5.241583 5.256565 4.914256 5.440704 21 C 8.503612 6.289249 6.503707 6.129127 6.732223 22 C 9.460511 7.365742 7.566230 7.320385 7.834974 23 C 9.560183 7.552854 7.595950 7.511334 7.870764 24 C 8.714050 6.707595 6.562476 6.562981 6.804668 25 C 7.670183 5.508681 5.308914 5.204924 5.503907 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986439 3.631132 2.524537 3.557027 3.573422 28 C 4.569937 4.767812 3.792909 4.697815 4.577778 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929055 5.585204 5.825825 4.937391 5.690511 37 H 8.659590 6.449457 6.798039 6.300343 7.019207 38 H 10.274765 8.229355 8.528022 8.252155 8.814284 39 H 9.033119 7.165579 6.900374 7.033043 7.137527 40 H 7.147301 5.020252 4.586423 4.572751 4.724583 41 H 4.480691 3.884816 2.719075 3.784437 3.663654 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453683 5.044309 4.676126 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752698 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277351 6.743691 27 C 4.831656 7.194110 6.541546 10.561884 7.379019 28 C 6.074319 8.471409 7.885294 11.906748 8.755038 29 C 6.521302 8.908976 8.511965 12.922800 9.527378 30 C 5.825089 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774633 6.558645 11.440327 7.717162 32 H 7.043092 8.465486 7.693700 10.053676 7.990194 33 H 5.483049 7.204112 7.028730 11.452366 8.019250 34 H 2.498466 4.243899 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055452 4.635703 2.665087 3.396883 39 H 6.158814 5.871966 4.619209 2.667281 3.396724 40 H 3.755353 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946314 10.596233 43 H 6.468238 8.672352 8.596873 13.568338 9.808873 44 H 3.049302 4.665487 4.602089 9.545812 5.747069 45 H 2.623373 3.921544 3.446821 7.860629 4.308937 46 H 2.745622 4.789293 4.146994 8.477257 5.020542 47 H 2.700053 4.528904 4.396533 9.376486 5.559691 48 H 3.427317 5.715039 5.377688 10.154604 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055095 9.015265 7.911966 6.700159 27 C 8.711417 9.628436 9.393111 8.173888 7.079441 28 C 10.088299 11.010348 10.757912 9.520397 8.445698 29 C 10.817758 11.836886 11.713372 10.535978 9.383834 30 C 10.270427 11.383239 11.420369 10.341304 9.107805 31 C 8.912951 10.044795 10.136569 9.106830 7.846112 32 H 8.879322 9.442932 9.191021 8.330422 7.694274 33 H 8.969989 10.022670 10.224538 9.403427 8.276898 34 H 5.160746 6.037923 5.861530 4.729845 3.552050 35 H 6.797325 8.060482 8.379222 7.515491 6.143622 36 H 2.914980 4.237330 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733040 7.457228 6.460447 42 H 11.892837 12.903428 12.754391 11.557540 10.424639 43 H 10.976479 12.139620 12.262293 11.233662 9.970254 44 H 6.692572 7.867226 8.214281 7.467614 6.220826 45 H 5.283424 6.336359 6.570608 5.817247 4.652519 46 H 6.374905 7.348615 7.216852 6.058116 4.837739 47 H 6.758742 7.900340 8.039850 7.068840 5.767801 48 H 7.786846 8.873842 8.856174 7.736181 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772242 6.334915 6.329216 33 H 3.348081 4.237512 4.660451 4.382060 3.515017 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309222 9.146099 10.504748 11.118314 10.448014 38 H 10.029809 10.650166 12.032742 12.826655 12.324536 39 H 8.139326 8.219540 9.518582 10.628900 10.574001 40 H 5.883818 6.142774 7.490298 8.483732 8.304196 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324556 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664474 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409611 3.507372 0.000000 36 H 7.756329 9.310282 8.046204 5.279225 5.197183 37 H 9.072864 9.301189 9.026152 5.700328 6.817858 38 H 10.971866 10.242483 10.818325 7.063394 8.931858 39 H 9.411370 8.364179 9.786877 4.994569 8.045870 40 H 7.099417 7.196734 7.761627 2.741974 5.591226 41 H 3.357700 5.078574 4.931267 3.150424 4.414838 42 H 3.376614 7.024978 5.155091 6.903201 5.941830 43 H 2.128704 7.013682 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252110 46 H 4.351665 7.432435 6.365633 2.576279 3.053653 47 H 4.501211 8.585662 6.689819 3.866924 2.513064 48 H 3.200020 7.616004 5.752999 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843067 10.147175 7.398570 5.472356 42 H 10.990459 12.196728 13.897868 11.612045 9.505217 43 H 9.597243 11.068617 13.046742 11.520542 9.212938 44 H 5.528244 6.684856 8.665972 8.017221 5.814970 45 H 4.820997 5.454485 7.177321 6.353716 4.313714 46 H 5.806221 6.818427 8.372639 6.278732 3.955083 47 H 5.431133 6.955510 8.830816 7.476254 5.102185 48 H 6.719078 8.079681 9.865095 7.988516 5.618485 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768567 0.000000 46 H 3.380583 6.440120 6.187559 4.648969 4.321501 47 H 4.729873 6.819839 6.074910 4.773851 4.900834 48 H 3.322964 5.107479 4.707068 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245570891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847300144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000021 0.000015 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 0.000001190 -0.000000210 2 9 0.000001225 0.000001541 0.000000536 3 9 0.000000510 0.000000462 0.000000266 4 8 -0.000000029 -0.000000148 0.000000012 5 7 0.000001342 -0.000000369 0.000000741 6 7 0.000001062 -0.000000798 0.000000677 7 7 0.000002227 -0.000000531 0.000001168 8 7 -0.000000660 0.000000114 -0.000000241 9 7 -0.000002379 -0.000003023 -0.000001018 10 6 0.000001668 -0.000001070 0.000000965 11 6 0.000001751 -0.000000076 0.000001055 12 6 0.000000880 0.000000244 0.000000404 13 6 0.000000280 0.000000349 0.000000142 14 6 -0.000000001 0.000001030 -0.000000157 15 6 -0.000000600 0.000001218 -0.000000396 16 6 -0.000000167 0.000000622 -0.000000145 17 6 -0.000000632 0.000000458 -0.000000349 18 6 -0.000000640 0.000000009 -0.000000545 19 6 -0.000001684 -0.000002827 -0.000000526 20 6 -0.000001109 -0.000000693 -0.000000515 21 6 -0.000001267 -0.000000849 -0.000000763 22 6 -0.000001856 -0.000001373 -0.000000602 23 6 -0.000001744 -0.000001911 -0.000000796 24 6 -0.000001610 -0.000001637 -0.000001063 25 6 -0.000001522 -0.000000963 -0.000000666 26 6 0.000000634 0.000000696 0.000000280 27 6 0.000000467 0.000000415 0.000000204 28 6 0.000000731 0.000000716 0.000000287 29 6 0.000001170 0.000001255 0.000000484 30 6 0.000001313 0.000001545 0.000000564 31 6 0.000001014 0.000001304 0.000000444 32 1 0.000001721 -0.000001576 0.000001059 33 1 0.000001965 0.000000543 0.000001003 34 1 -0.000000289 -0.000000281 -0.000000158 35 1 0.000000234 0.000001446 -0.000000005 36 1 -0.000000749 0.000000540 -0.000000461 37 1 -0.000000992 -0.000000635 -0.000000480 38 1 -0.000001575 -0.000001720 -0.000000594 39 1 -0.000001724 -0.000002051 -0.000000780 40 1 -0.000001237 -0.000000918 -0.000000533 41 1 0.000000105 0.000000027 0.000000067 42 1 0.000001336 0.000001468 0.000000583 43 1 0.000001645 0.000001969 0.000000711 44 1 0.000001017 0.000000654 0.000000502 45 1 0.000000605 -0.000000140 0.000000328 46 1 -0.000000858 0.000000760 -0.000000531 47 1 -0.000000841 0.000001582 -0.000000594 48 1 -0.000000394 0.000001428 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000070 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= 9.55D-12 DEPred=-1.60D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00185 0.00273 0.00352 0.00698 Eigenvalues --- 0.00879 0.01152 0.01396 0.01699 0.01756 Eigenvalues --- 0.01831 0.01874 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02241 Eigenvalues --- 0.02249 0.02256 0.02269 0.02282 0.02296 Eigenvalues --- 0.02311 0.02318 0.02333 0.02338 0.02441 Eigenvalues --- 0.02514 0.02621 0.02789 0.03755 0.04626 Eigenvalues --- 0.04929 0.05006 0.05374 0.05521 0.05587 Eigenvalues --- 0.05705 0.06013 0.06490 0.06763 0.07244 Eigenvalues --- 0.07701 0.08282 0.08300 0.09555 0.12798 Eigenvalues --- 0.14887 0.15604 0.15893 0.15928 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16017 Eigenvalues --- 0.16029 0.16138 0.16215 0.16946 0.17259 Eigenvalues --- 0.19086 0.19594 0.21210 0.22046 0.22312 Eigenvalues --- 0.22845 0.23067 0.23128 0.23925 0.24323 Eigenvalues --- 0.24509 0.24662 0.24933 0.25010 0.25045 Eigenvalues --- 0.25706 0.25790 0.25955 0.26513 0.27917 Eigenvalues --- 0.29650 0.29922 0.30703 0.31221 0.32216 Eigenvalues --- 0.33689 0.34435 0.34770 0.34995 0.35042 Eigenvalues --- 0.35149 0.35187 0.35438 0.35866 0.35953 Eigenvalues --- 0.35994 0.36034 0.36049 0.36063 0.36199 Eigenvalues --- 0.36505 0.36525 0.36627 0.37260 0.38633 Eigenvalues --- 0.39272 0.40799 0.42030 0.42929 0.43236 Eigenvalues --- 0.43571 0.44261 0.46150 0.46362 0.47270 Eigenvalues --- 0.47310 0.47605 0.48069 0.48253 0.48390 Eigenvalues --- 0.48876 0.50155 0.51109 0.52267 0.52924 Eigenvalues --- 0.53199 0.53673 0.55089 0.56272 0.61189 Eigenvalues --- 0.64527 0.69225 1.29525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.35909018D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35732 0.64268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.428636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900803 8.090839 6.694011 2 9 0 -1.723569 11.016851 3.033705 3 9 0 2.311078 9.211219 -0.086312 4 8 0 1.182466 8.320949 4.470130 5 7 0 1.081538 11.278819 4.989412 6 7 0 2.355159 11.067795 5.378245 7 7 0 2.183467 13.004699 4.225257 8 7 0 -0.474356 7.323295 6.509529 9 7 0 3.564427 4.011029 12.041783 10 6 0 2.971854 12.129515 4.897513 11 6 0 1.001234 12.430684 4.301014 12 6 0 0.044781 10.309820 5.235367 13 6 0 0.064243 9.133172 4.230340 14 6 0 -1.252295 8.309448 4.388237 15 6 0 -1.246139 7.079334 3.480130 16 6 0 -1.420546 7.885674 5.816486 17 6 0 -2.169512 7.368998 8.064573 18 6 0 -0.874060 7.026975 7.792591 19 6 0 2.813724 4.524078 11.323212 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191072 6.311947 10.084731 22 6 0 0.701815 5.700175 10.942719 23 6 0 1.886972 5.155130 10.439306 24 6 0 2.162998 5.231914 9.071958 25 6 0 1.260685 5.843355 8.221580 26 6 0 0.183183 9.635529 2.803987 27 6 0 1.216689 9.193190 1.985000 28 6 0 1.305861 9.653684 0.684411 29 6 0 0.399076 10.549145 0.148834 30 6 0 -0.633365 11.001702 0.958258 31 6 0 -0.719155 10.539122 2.255743 32 1 0 4.028212 12.281037 5.043834 33 1 0 0.073649 12.798906 3.895187 34 1 0 1.028590 7.882517 5.322466 35 1 0 -2.084133 8.959729 4.117383 36 1 0 -2.727623 7.220854 8.972579 37 1 0 -1.093676 6.747412 10.489820 38 1 0 0.493876 5.647035 12.001423 39 1 0 3.079493 4.810999 8.684759 40 1 0 1.467171 5.898157 7.163156 41 1 0 1.944553 8.498198 2.371682 42 1 0 0.505967 10.884640 -0.871750 43 1 0 -1.366772 11.708203 0.598871 44 1 0 -0.910047 10.827571 5.197705 45 1 0 0.190138 9.913119 6.237514 46 1 0 -0.388026 6.452611 3.714421 47 1 0 -2.155319 6.497328 3.620382 48 1 0 -1.183272 7.378034 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655286 4.216188 4.777814 0.000000 5 N 5.378468 3.429583 5.616913 3.004802 0.000000 6 N 6.182123 4.704836 5.771499 3.121705 1.348271 7 N 7.489363 4.542715 5.744250 4.795777 2.185598 8 N 2.551627 5.223432 7.404594 2.810609 4.514171 9 N 9.329669 12.577358 13.255322 9.032114 10.426958 10 C 7.350266 5.172891 5.813054 4.229626 2.074951 11 C 6.307660 3.321076 5.597256 4.117204 1.344296 12 C 3.965852 2.911060 5.887554 2.415682 1.440250 13 C 3.993449 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824311 15 C 3.753676 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962737 4.296267 17 C 1.712975 6.230195 9.481899 5.006195 5.942444 18 C 2.538971 6.267996 8.774573 4.116117 5.455305 19 C 8.173561 11.465559 12.345006 8.002622 9.420404 20 C 3.976234 7.543411 9.508922 4.793167 6.229239 21 C 4.690851 8.614037 10.868149 6.119350 7.228529 22 C 6.061819 9.833719 11.685747 6.999564 8.167455 23 C 6.750438 10.111315 11.288062 6.793364 8.237089 24 C 6.282529 9.221247 9.986527 5.628535 7.375758 25 C 4.970175 7.911061 9.025902 4.496440 6.326396 26 C 5.198973 2.365698 3.614112 2.345787 2.878111 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606997 29 C 7.731223 3.612043 2.345440 4.924647 4.942608 30 C 6.820063 2.344409 3.600930 4.776706 4.389520 31 C 5.518324 1.357313 4.053500 3.666056 3.355979 32 H 8.263903 6.222682 6.220187 4.910163 3.112923 33 H 6.232710 2.673549 5.807747 4.648885 2.126930 34 H 4.167093 4.757821 5.715339 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445146 7.119547 10.555263 6.063914 6.844152 37 H 4.413465 8.615017 11.380565 6.625217 7.451154 38 H 6.757562 10.685128 12.732595 8.021493 9.012804 39 H 7.105235 9.670388 9.842971 5.803581 7.712335 40 H 4.909903 7.309872 8.015195 3.633644 5.815962 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755121 4.498988 2.583733 5.963711 5.902532 43 H 7.251848 2.556107 4.497887 5.740971 5.045338 44 H 3.700236 2.319599 6.396021 3.345315 2.052662 45 H 3.617044 3.891643 6.706849 2.577473 2.053653 46 H 4.227977 4.804096 5.416701 2.555040 5.203605 47 H 3.541500 4.577848 6.407299 3.897239 5.934151 48 H 4.647012 3.727065 4.682896 3.259814 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827757 6.675348 0.000000 9 N 9.780747 11.995467 7.608464 0.000000 10 C 1.318584 1.356256 6.129821 10.830584 0.000000 11 C 2.202501 1.316399 5.756764 11.720924 2.080831 12 C 2.435731 3.585620 3.288209 9.919172 3.463119 13 C 3.210723 4.413598 2.959805 9.975284 4.228166 14 C 4.647829 5.820344 2.465272 10.012691 5.718016 15 C 5.699123 6.886752 3.135669 10.288729 6.730881 16 C 4.957207 6.459515 1.300712 8.866631 6.176397 17 C 6.431959 8.090110 2.300827 7.744173 7.689371 18 C 5.708340 7.603126 1.376160 6.844832 7.014873 19 C 8.852860 11.076963 6.466733 1.158931 9.957774 20 C 6.183374 8.269085 2.455417 5.378752 7.478783 21 C 7.159078 9.206780 3.726278 4.819549 8.411624 22 C 7.906216 10.033725 4.865293 3.500815 9.112299 23 C 7.796995 10.015889 5.071485 2.586650 8.973877 24 C 6.909266 9.160083 4.230314 3.503488 8.102909 25 C 6.047909 8.252695 2.851616 4.822717 7.313913 26 C 3.660009 4.168027 4.416992 11.331579 4.287132 27 C 4.040343 4.525595 5.179528 11.554461 4.492810 28 C 5.013264 4.953492 6.521647 12.881404 5.162897 29 C 5.607316 5.082423 7.185223 13.935876 5.627318 30 C 5.335910 4.756030 6.661274 13.759924 5.457774 31 C 4.413720 4.287571 5.338180 12.519252 4.809558 32 H 2.093536 2.144024 6.855698 10.843405 1.077154 33 H 3.225135 2.145373 6.092406 12.481159 3.138843 34 H 3.450926 5.364173 1.995168 8.158929 4.689760 35 H 5.073562 5.880972 3.315367 10.917508 6.018235 36 H 7.317982 8.950348 3.339809 7.701485 8.554832 37 H 7.529168 9.441294 4.069142 5.620881 8.761818 38 H 8.758738 10.837836 5.823077 3.479429 9.931185 39 H 7.113732 9.371592 4.865501 3.484929 8.241085 40 H 5.540721 7.723165 2.495551 5.635666 6.799046 41 H 3.976285 4.878665 4.934906 10.782836 4.541105 42 H 6.520391 5.769588 8.253938 14.945235 6.396461 43 H 6.091412 5.237917 7.413480 14.645936 6.122050 44 H 3.279005 3.905812 3.767049 10.645542 4.105402 45 H 2.599796 4.192899 2.687515 8.939242 3.800784 46 H 5.620791 7.057151 2.928851 9.535626 6.701920 47 H 6.657602 7.844540 3.443113 10.479369 7.722726 48 H 5.898798 6.796931 4.135818 11.232191 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059651 4.642836 4.775282 3.903996 4.685472 18 C 6.701337 4.261541 4.243361 3.657516 4.328799 19 C 10.728970 8.843286 8.894505 8.885686 9.193789 20 C 7.539325 5.241581 5.256565 4.914257 5.440708 21 C 8.503642 6.289272 6.503721 6.129131 6.732221 22 C 9.460531 7.365757 7.566241 7.320388 7.834975 23 C 9.560170 7.552845 7.595947 7.511335 7.870773 24 C 8.714006 6.707563 6.562458 6.562978 6.804684 25 C 7.670141 5.508648 5.308895 5.204921 5.503922 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986441 3.631132 2.524537 3.557025 3.573419 28 C 4.569939 4.767813 3.792909 4.697814 4.577775 29 C 4.598193 5.104471 4.333103 5.071075 5.083685 30 C 3.985966 4.385459 3.832047 4.404096 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707065 5.884523 34 H 4.661538 2.620547 1.920115 2.501498 3.035407 35 H 4.647660 2.757700 2.158324 1.090038 2.155043 36 H 7.929075 5.585220 5.825831 4.937391 5.690503 37 H 8.659650 6.449504 6.798067 6.300352 7.019200 38 H 10.274804 8.229384 8.528040 8.252161 8.814282 39 H 9.033049 7.165529 6.900345 7.033038 7.137548 40 H 7.147228 5.020193 4.586387 4.572745 4.724608 41 H 4.480694 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040620 43 H 4.453683 5.044309 4.676126 5.091555 5.453680 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192423 5.727869 10.277347 6.743691 27 C 4.831656 7.194112 6.541547 10.561881 7.379019 28 C 6.074319 8.471411 7.885295 11.906745 8.755039 29 C 6.521302 8.908979 8.511966 12.922796 9.527379 30 C 5.825090 8.127484 7.909772 12.699382 9.051040 31 C 4.495735 6.774639 6.558648 11.440322 7.717162 32 H 7.043094 8.465505 7.693706 10.053655 7.990193 33 H 5.483052 7.204127 7.028734 11.452350 8.019248 34 H 2.498466 4.243903 3.233195 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832547 6.940995 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468240 8.672358 8.596875 13.568333 9.808873 44 H 3.049305 4.665502 4.602093 9.545801 5.747067 45 H 2.623376 3.921561 3.446826 7.860616 4.308935 46 H 2.745622 4.789288 4.146997 8.477272 5.020550 47 H 2.700050 4.528891 4.396530 9.376497 5.559694 48 H 3.427317 5.715033 5.377689 10.154616 6.478366 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015262 7.911950 6.700142 27 C 8.711429 9.628446 9.393109 8.173872 7.079426 28 C 10.088311 11.010358 10.757911 9.520382 8.445683 29 C 10.817771 11.836896 11.713370 10.535963 9.383819 30 C 10.270440 11.383249 11.420366 10.341288 9.107789 31 C 8.912964 10.044805 10.136566 9.106814 7.846095 32 H 8.879360 9.442961 9.191005 8.330363 7.694221 33 H 8.970015 10.022688 10.224526 9.403388 8.276861 34 H 5.160759 6.037934 5.861528 4.729828 3.552030 35 H 6.797329 8.060485 8.379222 7.515487 6.143617 36 H 2.914975 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296488 9.101429 8.733039 7.457214 6.460432 42 H 11.892849 12.903438 12.754389 11.557526 10.424625 43 H 10.976492 12.139630 12.262290 11.233646 9.970239 44 H 6.692594 7.867240 8.214273 7.467585 6.220797 45 H 5.283450 6.336376 6.570598 5.817210 4.652480 46 H 6.374906 7.348619 7.216865 6.058137 4.837760 47 H 6.758731 7.900335 8.039859 7.068863 5.767824 48 H 7.786846 8.873846 8.856184 7.736197 6.466014 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772239 6.334911 6.329213 33 H 3.348084 4.237516 4.660456 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235674 8.262807 9.533173 9.935404 9.105497 37 H 8.309248 9.146124 10.504772 11.118339 10.448040 38 H 10.029827 10.650183 12.032760 12.826672 12.324554 39 H 8.139298 8.219514 9.518557 10.628874 10.573974 40 H 5.883785 6.142743 7.490270 8.483704 8.304167 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359484 3.616183 4.721978 5.487670 5.324552 47 H 3.997924 4.616556 5.528315 5.915555 5.449094 48 H 2.664474 3.042592 3.799991 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331262 5.207679 0.000000 35 H 2.797025 7.017846 4.409612 3.507372 0.000000 36 H 7.756335 9.310306 8.046223 5.279229 5.197182 37 H 9.072891 9.301263 9.026206 5.700353 6.817867 38 H 10.971884 10.242536 10.818360 7.063410 8.931862 39 H 9.411342 8.364082 9.786815 4.994541 8.045863 40 H 7.099386 7.196639 7.761563 2.741930 5.591219 41 H 3.357700 5.078573 4.931271 3.150425 4.414838 42 H 3.376614 7.024975 5.155095 6.903201 5.941830 43 H 2.128704 7.013678 3.759008 6.533451 4.522017 44 H 2.962226 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665053 3.718579 2.379845 3.252110 46 H 4.351661 7.432432 6.365632 2.576284 3.053653 47 H 4.501211 8.585660 6.689821 3.866926 2.513065 48 H 3.200019 7.616004 5.753000 3.671870 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843090 10.147192 7.398545 5.472325 42 H 10.990462 12.196753 13.897886 11.612020 9.505191 43 H 9.597250 11.068644 13.046760 11.520515 9.212910 44 H 5.528261 6.684900 8.665998 8.017176 5.814920 45 H 4.821017 5.454538 7.177352 6.353661 4.313647 46 H 5.806215 6.818422 8.372640 6.278760 3.955117 47 H 5.431118 6.955488 8.830803 7.476287 5.102224 48 H 6.719070 8.079678 9.865096 7.988536 5.618507 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380576 6.440114 6.187555 4.648969 4.321503 47 H 4.729871 6.819838 6.074911 4.773852 4.900834 48 H 3.322965 5.107476 4.707065 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245101971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846831239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000015 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2009 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2924 940. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000001145 -0.000000268 2 9 0.000001247 0.000001519 0.000000516 3 9 0.000000564 0.000000447 0.000000232 4 8 -0.000000045 -0.000000137 -0.000000042 5 7 0.000001097 -0.000000096 0.000000614 6 7 0.000001299 -0.000000990 0.000000803 7 7 0.000001903 -0.000000616 0.000001163 8 7 -0.000000508 0.000000080 -0.000000358 9 7 -0.000002297 -0.000003104 -0.000000940 10 6 0.000001716 -0.000000994 0.000000958 11 6 0.000001906 0.000000052 0.000000949 12 6 0.000000769 0.000000117 0.000000401 13 6 0.000000326 0.000000497 0.000000125 14 6 -0.000000032 0.000000981 -0.000000078 15 6 -0.000000591 0.000001194 -0.000000430 16 6 -0.000000548 0.000000831 -0.000000376 17 6 -0.000000594 0.000000523 -0.000000416 18 6 -0.000000879 -0.000000062 -0.000000189 19 6 -0.000002145 -0.000002497 -0.000000960 20 6 -0.000001134 -0.000000640 -0.000000602 21 6 -0.000001157 -0.000000907 -0.000000490 22 6 -0.000001404 -0.000001539 -0.000000693 23 6 -0.000001785 -0.000001895 -0.000000785 24 6 -0.000001678 -0.000001734 -0.000000650 25 6 -0.000001248 -0.000001167 -0.000000549 26 6 0.000000601 0.000000738 0.000000219 27 6 0.000000405 0.000000464 0.000000238 28 6 0.000000688 0.000000741 0.000000317 29 6 0.000001131 0.000001270 0.000000504 30 6 0.000001303 0.000001522 0.000000617 31 6 0.000001099 0.000001231 0.000000438 32 1 0.000001743 -0.000001588 0.000001081 33 1 0.000002094 0.000000461 0.000001078 34 1 -0.000000279 -0.000000303 -0.000000104 35 1 0.000000270 0.000001407 0.000000018 36 1 -0.000000726 0.000000526 -0.000000441 37 1 -0.000001027 -0.000000540 -0.000000490 38 1 -0.000001571 -0.000001647 -0.000000728 39 1 -0.000001857 -0.000002042 -0.000000791 40 1 -0.000001273 -0.000000940 -0.000000649 41 1 0.000000126 0.000000018 0.000000066 42 1 0.000001340 0.000001466 0.000000581 43 1 0.000001653 0.000001957 0.000000705 44 1 0.000001098 0.000000622 0.000000515 45 1 0.000000610 -0.000000125 0.000000353 46 1 -0.000000865 0.000000745 -0.000000536 47 1 -0.000000841 0.000001588 -0.000000597 48 1 -0.000000389 0.000001422 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000041 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= 2.68D-11 DEPred=-3.43D-11 R=-7.83D-01 Trust test=-7.83D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00144 0.00236 0.00262 0.00352 0.00683 Eigenvalues --- 0.00869 0.01145 0.01384 0.01700 0.01731 Eigenvalues --- 0.01830 0.01866 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02241 Eigenvalues --- 0.02246 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02329 0.02337 0.02442 Eigenvalues --- 0.02515 0.02620 0.02781 0.03749 0.04627 Eigenvalues --- 0.04782 0.05011 0.05379 0.05496 0.05579 Eigenvalues --- 0.05705 0.06006 0.06473 0.06755 0.07143 Eigenvalues --- 0.07721 0.08296 0.08300 0.09533 0.12787 Eigenvalues --- 0.14615 0.15555 0.15893 0.15921 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16017 Eigenvalues --- 0.16030 0.16138 0.16212 0.16943 0.17272 Eigenvalues --- 0.19074 0.19609 0.21018 0.22046 0.22283 Eigenvalues --- 0.22877 0.22978 0.23154 0.23864 0.24347 Eigenvalues --- 0.24487 0.24672 0.24934 0.25009 0.25051 Eigenvalues --- 0.25677 0.25801 0.25960 0.26536 0.28077 Eigenvalues --- 0.29625 0.29864 0.30687 0.31225 0.32219 Eigenvalues --- 0.33676 0.34407 0.34758 0.34990 0.35043 Eigenvalues --- 0.35145 0.35188 0.35435 0.35867 0.35953 Eigenvalues --- 0.35993 0.36029 0.36036 0.36068 0.36194 Eigenvalues --- 0.36502 0.36524 0.36627 0.37244 0.38464 Eigenvalues --- 0.39256 0.40774 0.41850 0.42727 0.42981 Eigenvalues --- 0.43570 0.44276 0.46151 0.46393 0.47263 Eigenvalues --- 0.47273 0.47608 0.48046 0.48254 0.48431 Eigenvalues --- 0.48898 0.50070 0.51097 0.52124 0.52929 Eigenvalues --- 0.53214 0.53681 0.55062 0.56254 0.61173 Eigenvalues --- 0.64366 0.68869 1.29384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.12473378D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61858 0.38142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 -0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 -0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.575079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090847 6.694012 2 9 0 -1.723571 11.016847 3.033702 3 9 0 2.311084 9.211224 -0.086309 4 8 0 1.182469 8.320953 4.470132 5 7 0 1.081532 11.278823 4.989412 6 7 0 2.355154 11.067803 5.378247 7 7 0 2.183456 13.004705 4.225257 8 7 0 -0.474356 7.323292 6.509527 9 7 0 3.564422 4.011016 12.041780 10 6 0 2.971846 12.129525 4.897515 11 6 0 1.001225 12.430687 4.301013 12 6 0 0.044778 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252292 8.309446 4.388236 15 6 0 -1.246132 7.079331 3.480131 16 6 0 -1.420544 7.885673 5.816486 17 6 0 -2.169508 7.369006 8.064576 18 6 0 -0.874058 7.026977 7.792591 19 6 0 2.813720 4.524068 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191063 6.311963 10.084733 22 6 0 0.701823 5.700188 10.942721 23 6 0 1.886970 5.155123 10.439304 24 6 0 2.162987 5.231891 9.071954 25 6 0 1.260676 5.843336 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305865 9.653686 0.684413 29 6 0 0.399079 10.549145 0.148834 30 6 0 -0.633365 11.001699 0.958256 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028203 12.281050 5.043836 33 1 0 0.073640 12.798906 3.895185 34 1 0 1.028592 7.882518 5.322467 35 1 0 -2.084132 8.959724 4.117380 36 1 0 -2.727617 7.220865 8.972583 37 1 0 -1.093658 6.747444 10.489824 38 1 0 0.493891 5.647060 12.001426 39 1 0 3.079474 4.810961 8.684752 40 1 0 1.467155 5.898125 7.163151 41 1 0 1.944558 8.498203 2.371685 42 1 0 0.505969 10.884640 -0.871750 43 1 0 -1.366773 11.708199 0.598869 44 1 0 -0.910052 10.827569 5.197704 45 1 0 0.190135 9.913121 6.237514 46 1 0 -0.388018 6.452609 3.714425 47 1 0 -2.155311 6.497323 3.620380 48 1 0 -1.183262 7.378029 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378458 3.429582 5.616913 3.004803 0.000000 6 N 6.182115 4.704836 5.771499 3.121706 1.348271 7 N 7.489353 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514174 9 N 9.329669 12.577361 13.255323 9.032116 10.426968 10 C 7.350257 5.172890 5.813053 4.229627 2.074951 11 C 6.307650 3.321075 5.597256 4.117204 1.344296 12 C 3.965843 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753681 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296266 17 C 1.712975 6.230191 9.481898 5.006194 5.942437 18 C 2.538971 6.267995 8.774573 4.116116 5.455304 19 C 8.173561 11.465562 12.345007 8.002624 9.420413 20 C 3.976234 7.543411 9.508922 4.793167 6.229242 21 C 4.690851 8.614032 10.868144 6.119345 7.228520 22 C 6.061819 9.833716 11.685743 6.999560 8.167450 23 C 6.750437 10.111317 11.288063 6.793365 8.237096 24 C 6.282528 9.221254 9.986531 5.628542 7.375777 25 C 4.970174 7.911067 9.025907 4.496448 6.326413 26 C 5.198970 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924647 4.942608 30 C 6.820060 2.344409 3.600930 4.776706 4.389520 31 C 5.518320 1.357313 4.053500 3.666055 3.355978 32 H 8.263895 6.222681 6.220187 4.910164 3.112923 33 H 6.232699 2.673547 5.807746 4.648885 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119543 10.555263 6.063912 6.844143 37 H 4.413465 8.615007 11.380557 6.625208 7.451133 38 H 6.757563 10.685121 12.732588 8.021486 9.012792 39 H 7.105234 9.670399 9.842980 5.803593 7.712363 40 H 4.909902 7.309883 8.015205 3.633661 5.815991 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396021 3.345315 2.052662 45 H 3.617035 3.891644 6.706849 2.577473 2.053653 46 H 4.227981 4.804097 5.416705 2.555040 5.203606 47 H 3.541508 4.577847 6.407300 3.897240 5.934151 48 H 4.647017 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780759 11.995481 7.608464 0.000000 10 C 1.318584 1.356256 6.129825 10.830598 0.000000 11 C 2.202501 1.316399 5.756766 11.720935 2.080831 12 C 2.435732 3.585620 3.288212 9.919178 3.463119 13 C 3.210724 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699124 6.886752 3.135666 10.288723 6.730882 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431953 8.090103 2.300827 7.744172 7.689364 18 C 5.708340 7.603125 1.376160 6.844832 7.014872 19 C 8.852871 11.076975 6.466733 1.158931 9.957787 20 C 6.183377 8.269088 2.455417 5.378752 7.478787 21 C 7.159068 9.206770 3.726277 4.819549 8.411614 22 C 7.906210 10.033720 4.865292 3.500815 9.112293 23 C 7.797004 10.015898 5.071485 2.586650 8.973887 24 C 6.909288 9.160105 4.230315 3.503488 8.102934 25 C 6.047931 8.252715 2.851617 4.822717 7.313936 26 C 3.660009 4.168026 4.416993 11.331581 4.287132 27 C 4.040343 4.525595 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881406 5.162896 29 C 5.607316 5.082421 7.185223 13.935878 5.627317 30 C 5.335909 4.756029 6.661274 13.759926 5.457773 31 C 4.413719 4.287570 5.338180 12.519254 4.809557 32 H 2.093536 2.144024 6.855702 10.843421 1.077154 33 H 3.225135 2.145373 6.092408 12.481169 3.138843 34 H 3.450930 5.364176 1.995169 8.158930 4.689763 35 H 5.073563 5.880971 3.315367 10.917509 6.018235 36 H 7.317974 8.950338 3.339809 7.701484 8.554823 37 H 7.529145 9.441271 4.069140 5.620881 8.761794 38 H 8.758725 10.837822 5.823076 3.479429 9.931171 39 H 7.113767 9.371627 4.865502 3.484929 8.241123 40 H 5.540757 7.723198 2.495553 5.635667 6.799083 41 H 3.976286 4.878665 4.934906 10.782836 4.541105 42 H 6.520391 5.769586 8.253938 14.945237 6.396460 43 H 6.091412 5.237915 7.413481 14.645939 6.122049 44 H 3.279005 3.905812 3.767051 10.645548 4.105402 45 H 2.599795 4.192899 2.687518 8.939248 3.800784 46 H 5.620792 7.057152 2.928846 9.535618 6.701922 47 H 6.657603 7.844540 3.443110 10.479363 7.722726 48 H 5.898798 6.796931 4.135815 11.232184 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059643 4.642830 4.775279 3.903996 4.685474 18 C 6.701335 4.261539 4.243360 3.657516 4.328798 19 C 10.728980 8.843291 8.894507 8.885685 9.193783 20 C 7.539327 5.241582 5.256565 4.914256 5.440705 21 C 8.503632 6.289264 6.503716 6.129130 6.732221 22 C 9.460525 7.365752 7.566237 7.320387 7.834973 23 C 9.560177 7.552849 7.595949 7.511334 7.870768 24 C 8.714025 6.707576 6.562465 6.562979 6.804676 25 C 7.670159 5.508661 5.308903 5.204922 5.503915 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707064 5.884523 34 H 4.661540 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929065 5.585213 5.825829 4.937391 5.690506 37 H 8.659629 6.449487 6.798057 6.300349 7.019202 38 H 10.274792 8.229374 8.528034 8.252159 8.814282 39 H 9.033079 7.165549 6.900356 7.033039 7.137538 40 H 7.147257 5.020215 4.586400 4.572747 4.724596 41 H 4.480694 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447983 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922798 9.527378 30 C 5.825089 8.127482 7.909771 12.699384 9.051040 31 C 4.495734 6.774636 6.558647 11.440324 7.717162 32 H 7.043094 8.465498 7.693706 10.053669 7.990196 33 H 5.483050 7.204119 7.028732 11.452359 8.019249 34 H 2.498466 4.243901 3.233194 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583379 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568335 9.808873 44 H 3.049303 4.665495 4.602091 9.545806 5.747068 45 H 2.623375 3.921554 3.446825 7.860622 4.308936 46 H 2.745622 4.789290 4.146995 8.477263 5.020545 47 H 2.700051 4.528897 4.396531 9.376491 5.559692 48 H 3.427317 5.715036 5.377688 10.154609 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012204 9.055102 9.015264 7.911956 6.700149 27 C 8.711425 9.628443 9.393110 8.173878 7.079431 28 C 10.088307 11.010354 10.757911 9.520387 8.445688 29 C 10.817766 11.836892 11.713371 10.535968 9.383824 30 C 10.270435 11.383245 11.420368 10.341294 9.107795 31 C 8.912959 10.044802 10.136567 9.106820 7.846101 32 H 8.879350 9.442955 9.191016 8.330390 7.694245 33 H 8.970006 10.022683 10.224532 9.403404 8.276876 34 H 5.160754 6.037930 5.861529 4.729834 3.552037 35 H 6.797328 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296483 9.101425 8.733039 7.457219 6.460437 42 H 11.892845 12.903434 12.754390 11.557531 10.424630 43 H 10.976487 12.139627 12.262291 11.233652 9.970244 44 H 6.692585 7.867235 8.214276 7.467596 6.220808 45 H 5.283441 6.336371 6.570603 5.817225 4.652495 46 H 6.374903 7.348615 7.216857 6.058126 4.837749 47 H 6.758734 7.900336 8.039854 7.068852 5.767813 48 H 7.786845 8.873843 8.856178 7.736188 6.466006 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772239 6.334910 6.329211 33 H 3.348084 4.237516 4.660456 4.382064 3.515019 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105494 37 H 8.309239 9.146115 10.504763 11.118330 10.448030 38 H 10.029821 10.650177 12.032753 12.826666 12.324547 39 H 8.139308 8.219523 9.518566 10.628883 10.573984 40 H 5.883797 6.142754 7.490280 8.483714 8.304177 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310297 8.046213 5.279228 5.197182 37 H 9.072881 9.301239 9.026186 5.700344 6.817864 38 H 10.971878 10.242521 10.818348 7.063404 8.931861 39 H 9.411352 8.364125 9.786840 4.994551 8.045865 40 H 7.099397 7.196679 7.761588 2.741946 5.591221 41 H 3.357700 5.078573 4.931271 3.150424 4.414837 42 H 3.376614 7.024974 5.155094 6.903201 5.941829 43 H 2.128704 7.013677 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379846 3.252111 46 H 4.351664 7.432434 6.365633 2.576280 3.053653 47 H 4.501211 8.585661 6.689819 3.866924 2.513065 48 H 3.200020 7.616003 5.753000 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279468 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843082 10.147185 7.398554 5.472336 42 H 10.990460 12.196744 13.897880 11.612029 9.505200 43 H 9.597246 11.068634 13.046754 11.520525 9.212920 44 H 5.528252 6.684883 8.665989 8.017193 5.814938 45 H 4.821009 5.454519 7.177341 6.353683 4.313673 46 H 5.806217 6.818422 8.372638 6.278747 3.955101 47 H 5.431125 6.955496 8.830807 7.476272 5.102207 48 H 6.719073 8.079679 9.865094 7.988526 5.618496 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187557 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900835 48 H 3.322964 5.107477 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245404719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847133967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 2550 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2369 2172. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 0.000001185 -0.000000255 2 9 0.000001219 0.000001536 0.000000537 3 9 0.000000527 0.000000458 0.000000259 4 8 -0.000000059 -0.000000146 -0.000000008 5 7 0.000001281 -0.000000211 0.000000737 6 7 0.000001171 -0.000000900 0.000000667 7 7 0.000002064 -0.000000493 0.000001163 8 7 -0.000000605 0.000000111 -0.000000271 9 7 -0.000002283 -0.000003104 -0.000000928 10 6 0.000001664 -0.000001124 0.000001027 11 6 0.000001828 -0.000000040 0.000000951 12 6 0.000000821 0.000000193 0.000000440 13 6 0.000000353 0.000000435 0.000000151 14 6 -0.000000046 0.000000985 -0.000000123 15 6 -0.000000564 0.000001186 -0.000000424 16 6 -0.000000276 0.000000692 -0.000000188 17 6 -0.000000597 0.000000487 -0.000000377 18 6 -0.000000746 -0.000000011 -0.000000496 19 6 -0.000002291 -0.000002403 -0.000001091 20 6 -0.000001109 -0.000000667 -0.000000552 21 6 -0.000001163 -0.000000923 -0.000000518 22 6 -0.000001370 -0.000001582 -0.000000715 23 6 -0.000001689 -0.000001951 -0.000000716 24 6 -0.000001673 -0.000001715 -0.000000577 25 6 -0.000001285 -0.000001123 -0.000000582 26 6 0.000000630 0.000000703 0.000000271 27 6 0.000000450 0.000000446 0.000000190 28 6 0.000000716 0.000000723 0.000000306 29 6 0.000001144 0.000001260 0.000000504 30 6 0.000001318 0.000001545 0.000000548 31 6 0.000001058 0.000001262 0.000000441 32 1 0.000001734 -0.000001575 0.000001067 33 1 0.000002008 0.000000503 0.000001033 34 1 -0.000000288 -0.000000275 -0.000000137 35 1 0.000000243 0.000001435 0.000000002 36 1 -0.000000753 0.000000533 -0.000000434 37 1 -0.000001034 -0.000000581 -0.000000495 38 1 -0.000001592 -0.000001670 -0.000000741 39 1 -0.000001858 -0.000002003 -0.000000789 40 1 -0.000001268 -0.000000919 -0.000000584 41 1 0.000000109 0.000000023 0.000000058 42 1 0.000001335 0.000001467 0.000000587 43 1 0.000001650 0.000001964 0.000000708 44 1 0.000001063 0.000000628 0.000000512 45 1 0.000000594 -0.000000122 0.000000317 46 1 -0.000000880 0.000000763 -0.000000536 47 1 -0.000000853 0.000001582 -0.000000595 48 1 -0.000000398 0.000001432 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000031 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 DE= -2.23D-11 DEPred=-8.58D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00152 0.00177 0.00263 0.00351 0.00694 Eigenvalues --- 0.00872 0.01146 0.01386 0.01700 0.01750 Eigenvalues --- 0.01830 0.01869 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02241 Eigenvalues --- 0.02247 0.02256 0.02270 0.02282 0.02296 Eigenvalues --- 0.02312 0.02318 0.02329 0.02337 0.02443 Eigenvalues --- 0.02514 0.02620 0.02785 0.03752 0.04628 Eigenvalues --- 0.04896 0.05010 0.05371 0.05512 0.05583 Eigenvalues --- 0.05705 0.06004 0.06497 0.06760 0.07269 Eigenvalues --- 0.07712 0.08277 0.08298 0.09546 0.12794 Eigenvalues --- 0.14752 0.15602 0.15892 0.15926 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16011 0.16017 Eigenvalues --- 0.16030 0.16138 0.16214 0.16961 0.17281 Eigenvalues --- 0.19086 0.19572 0.21116 0.22046 0.22313 Eigenvalues --- 0.22857 0.23049 0.23131 0.23884 0.24330 Eigenvalues --- 0.24496 0.24669 0.24933 0.25009 0.25049 Eigenvalues --- 0.25684 0.25782 0.25956 0.26529 0.28023 Eigenvalues --- 0.29657 0.29902 0.30701 0.31231 0.32212 Eigenvalues --- 0.33686 0.34403 0.34765 0.34993 0.35042 Eigenvalues --- 0.35149 0.35188 0.35435 0.35869 0.35953 Eigenvalues --- 0.35995 0.36029 0.36037 0.36064 0.36196 Eigenvalues --- 0.36505 0.36529 0.36619 0.37237 0.38590 Eigenvalues --- 0.39253 0.40812 0.41885 0.42764 0.42975 Eigenvalues --- 0.43583 0.44322 0.46152 0.46458 0.47269 Eigenvalues --- 0.47338 0.47609 0.48011 0.48267 0.48443 Eigenvalues --- 0.48896 0.50129 0.51086 0.52203 0.52959 Eigenvalues --- 0.53214 0.53673 0.55076 0.56276 0.61198 Eigenvalues --- 0.64464 0.69002 1.29417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.19839514D-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= 1.52135751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91629 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10800 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20813 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D3 0.00570 0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 0.00000 0.00000 -0.00000 -0.00000 -3.11532 D5 1.20135 0.00000 0.00000 -0.00001 -0.00001 1.20134 D6 -0.89672 -0.00000 0.00000 -0.00001 -0.00001 -0.89673 D7 -2.97703 0.00000 0.00000 -0.00001 -0.00001 -2.97704 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 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D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.612873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900813 8.090821 6.694005 2 9 0 -1.723560 11.016862 3.033714 3 9 0 2.311064 9.211208 -0.086320 4 8 0 1.182462 8.320939 4.470124 5 7 0 1.081552 11.278811 4.989409 6 7 0 2.355175 11.067777 5.378230 7 7 0 2.183483 13.004688 4.225254 8 7 0 -0.474358 7.323302 6.509532 9 7 0 3.564435 4.011057 12.041792 10 6 0 2.971872 12.129497 4.897499 11 6 0 1.001248 12.430680 4.301018 12 6 0 0.044792 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252299 8.309453 4.388239 15 6 0 -1.246154 7.079342 3.480128 16 6 0 -1.420549 7.885675 5.816488 17 6 0 -2.169521 7.368980 8.064568 18 6 0 -0.874065 7.026970 7.792590 19 6 0 2.813730 4.524100 11.323219 20 6 0 0.071475 6.388579 8.713490 21 6 0 -0.191095 6.311911 10.084726 22 6 0 0.701795 5.700147 10.942716 23 6 0 1.886975 5.155144 10.439311 24 6 0 2.163020 5.231964 9.071970 25 6 0 1.260704 5.843397 8.221590 26 6 0 0.183182 9.635528 2.803987 27 6 0 1.216682 9.193183 1.984995 28 6 0 1.305852 9.653678 0.684407 29 6 0 0.399072 10.549146 0.148835 30 6 0 -0.633363 11.001709 0.958263 31 6 0 -0.719152 10.539128 2.255748 32 1 0 4.028232 12.281012 5.043811 33 1 0 0.073662 12.798909 3.895201 34 1 0 1.028588 7.882510 5.322462 35 1 0 -2.084134 8.959740 4.117389 36 1 0 -2.727636 7.220827 8.972571 37 1 0 -1.093717 6.747342 10.489810 38 1 0 0.493840 5.646978 12.001415 39 1 0 3.079533 4.811082 8.684776 40 1 0 1.467207 5.898226 7.163170 41 1 0 1.944542 8.498185 2.371674 42 1 0 0.505961 10.884642 -0.871749 43 1 0 -1.366767 11.708216 0.598880 44 1 0 -0.910034 10.827572 5.197711 45 1 0 0.190151 9.913114 6.237514 46 1 0 -0.388043 6.452614 3.714413 47 1 0 -2.155336 6.497339 3.620384 48 1 0 -1.183292 7.378044 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831706 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655291 4.216188 4.777814 0.000000 5 N 5.378490 3.429579 5.616913 3.004804 0.000000 6 N 6.182147 4.704831 5.771491 3.121703 1.348271 7 N 7.489386 4.542710 5.744254 4.795781 2.185598 8 N 2.551627 5.223429 7.404595 2.810608 4.514165 9 N 9.329669 12.577348 13.255324 9.032111 10.426940 10 C 7.350290 5.172884 5.813049 4.229627 2.074951 11 C 6.307681 3.321072 5.597263 4.117208 1.344296 12 C 3.965873 2.911059 5.887555 2.415683 1.440250 13 C 3.993457 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790716 2.436165 3.824310 15 C 3.753664 3.991399 5.469754 2.901695 5.033059 16 C 1.733004 4.199998 7.108102 2.962738 4.296271 17 C 1.712975 6.230202 9.481900 5.006201 5.942462 18 C 2.538971 6.267997 8.774575 4.116119 5.455310 19 C 8.173562 11.465551 12.345008 8.002620 9.420388 20 C 3.976235 7.543409 9.508925 4.793168 6.229237 21 C 4.690850 8.614046 10.868160 6.119363 7.228553 22 C 6.061819 9.833724 11.685758 6.999574 8.167471 23 C 6.750439 10.111309 11.288065 6.793363 8.237076 24 C 6.282530 9.221231 9.986520 5.628520 7.375719 25 C 4.970176 7.911045 9.025894 4.496424 6.326358 26 C 5.198979 2.365698 3.614112 2.345787 2.878110 27 C 6.351672 3.615334 2.342722 2.633979 3.659864 28 C 7.500255 4.068766 1.341734 4.015355 4.606996 29 C 7.731226 3.612043 2.345440 4.924647 4.942605 30 C 6.820069 2.344410 3.600930 4.776706 4.389517 31 C 5.518332 1.357313 4.053500 3.666055 3.355975 32 H 8.263928 6.222675 6.220178 4.910163 3.112923 33 H 6.232728 2.673547 5.807760 4.648891 2.126930 34 H 4.167099 4.757820 5.715340 0.970761 3.413003 35 H 2.839179 2.352896 6.087050 3.347109 4.019960 36 H 2.445146 7.119555 10.555265 6.063921 6.844174 37 H 4.413464 8.615038 11.380585 6.625241 7.451203 38 H 6.757561 10.685139 12.732611 8.021509 9.012834 39 H 7.105237 9.670363 9.842956 5.803556 7.712275 40 H 4.909906 7.309845 8.015177 3.633609 5.815897 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755124 4.498988 2.583733 5.963711 5.902529 43 H 7.251855 2.556108 4.497887 5.740971 5.045334 44 H 3.700258 2.319599 6.396022 3.345315 2.052662 45 H 3.617069 3.891643 6.706849 2.577473 2.053653 46 H 4.227967 4.804094 5.416695 2.555038 5.203604 47 H 3.541478 4.577849 6.407298 3.897239 5.934150 48 H 4.647000 3.727064 4.682896 3.259816 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827753 6.675343 0.000000 9 N 9.780730 11.995445 7.608464 0.000000 10 C 1.318584 1.356256 6.129817 10.830564 0.000000 11 C 2.202501 1.316399 5.756758 11.720903 2.080831 12 C 2.435731 3.585620 3.288202 9.919156 3.463119 13 C 3.210721 4.413600 2.959802 9.975278 4.228165 14 C 4.647828 5.820343 2.465273 10.012693 5.718015 15 C 5.699121 6.886752 3.135677 10.288743 6.730880 16 C 4.957211 6.459518 1.300712 8.866631 6.176401 17 C 6.431982 8.090129 2.300827 7.744173 7.689393 18 C 5.708349 7.603131 1.376160 6.844832 7.014881 19 C 8.852845 11.076944 6.466733 1.158931 9.957758 20 C 6.183376 8.269083 2.455417 5.378752 7.478784 21 C 7.159110 9.206807 3.726280 4.819548 8.411658 22 C 7.906240 10.033744 4.865294 3.500815 9.112323 23 C 7.796985 10.015875 5.071485 2.586650 8.973866 24 C 6.909222 9.160039 4.230313 3.503487 8.102864 25 C 6.047868 8.252654 2.851614 4.822717 7.313871 26 C 3.660003 4.168027 4.416991 11.331575 4.287128 27 C 4.040336 4.525598 5.179527 11.554460 4.492806 28 C 5.013255 4.953494 6.521647 12.881404 5.162891 29 C 5.607307 5.082422 7.185222 13.935874 5.627310 30 C 5.335901 4.756026 6.661273 13.759918 5.457766 31 C 4.413712 4.287568 5.338178 12.519245 4.809551 32 H 2.093536 2.144024 6.855694 10.843385 1.077154 33 H 3.225135 2.145373 6.092399 12.481137 3.138843 34 H 3.450923 5.364174 1.995168 8.158926 4.689759 35 H 5.073560 5.880970 3.315367 10.917507 6.018233 36 H 7.318010 8.950371 3.339809 7.701487 8.554860 37 H 7.529228 9.441350 4.069146 5.620880 8.761880 38 H 8.758779 10.837872 5.823079 3.479428 9.931229 39 H 7.113661 9.371522 4.865498 3.484929 8.241010 40 H 5.540646 7.723096 2.495547 5.635666 6.798972 41 H 3.976280 4.878671 4.934906 10.782837 4.541104 42 H 6.520381 5.769586 8.253937 14.945233 6.396453 43 H 6.091404 5.237910 7.413479 14.645929 6.122041 44 H 3.279006 3.905811 3.767041 10.645525 4.105402 45 H 2.599798 4.192899 2.687507 8.939223 3.800785 46 H 5.620788 7.057151 2.928863 9.535645 6.701918 47 H 6.657600 7.844540 3.443120 10.479385 7.722725 48 H 5.898796 6.796932 4.135826 11.232206 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368316 2.891606 2.505338 1.499263 2.477733 17 C 7.059667 4.642851 4.775288 3.903996 4.685465 18 C 6.701340 4.261544 4.243363 3.657517 4.328801 19 C 10.728951 8.843271 8.894500 8.885687 9.193801 20 C 7.539321 5.241578 5.256564 4.914258 5.440715 21 C 8.503663 6.289289 6.503733 6.129135 6.732222 22 C 9.460545 7.365767 7.566248 7.320391 7.834979 23 C 9.560155 7.552833 7.595943 7.511336 7.870785 24 C 8.713966 6.707532 6.562443 6.562978 6.804702 25 C 7.670104 5.508616 5.308879 5.204920 5.503940 26 C 3.274631 2.526941 1.516902 2.515737 3.005704 27 C 3.986447 3.631132 2.524537 3.557025 3.573417 28 C 4.569945 4.767813 3.792909 4.697813 4.577773 29 C 4.598196 5.104470 4.333103 5.071075 5.083682 30 C 3.985966 4.385458 3.832047 4.404096 4.703220 31 C 3.274275 3.084531 2.547438 3.131008 3.707689 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707066 5.884526 34 H 4.661539 2.620544 1.920115 2.501499 3.035412 35 H 4.647658 2.757699 2.158324 1.090038 2.155043 36 H 7.929094 5.585238 5.825839 4.937390 5.690494 37 H 8.659698 6.449541 6.798089 6.300358 7.019195 38 H 10.274833 8.229404 8.528054 8.252165 8.814282 39 H 9.032988 7.165483 6.900320 7.033036 7.137572 40 H 7.147166 5.020140 4.586356 4.572742 4.724633 41 H 4.480702 3.884817 2.719074 3.784434 3.663650 42 H 5.421537 6.151422 5.412401 6.114782 6.040617 43 H 4.453681 5.044308 4.676126 5.091555 5.453679 44 H 2.650851 1.086822 2.180831 2.667080 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206710 46 H 6.165347 4.168771 2.766969 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165372 1.088582 48 H 5.812254 4.236027 2.803395 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712340 3.018709 2.496326 3.709327 1.398252 22 C 5.963145 4.394678 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521079 4.934837 3.752698 2.447982 2.416780 25 C 4.140596 3.757460 2.478331 3.711137 1.397661 26 C 3.835244 6.192428 5.727871 10.277343 6.743692 27 C 4.831656 7.194115 6.541549 10.561880 7.379020 28 C 6.074319 8.471413 7.885297 11.906745 8.755040 29 C 6.521303 8.908982 8.511968 12.922794 9.527379 30 C 5.825091 8.127489 7.909774 12.699377 9.051039 31 C 4.495736 6.774644 6.558649 11.440317 7.717162 32 H 7.043098 8.465529 7.693716 10.053639 7.990196 33 H 5.483054 7.204139 7.028734 11.452331 8.019242 34 H 2.498468 4.243908 3.233198 7.104557 3.827135 35 H 2.116813 4.256528 4.325155 9.776909 5.690489 36 H 3.480137 1.076062 2.205824 6.595803 2.931686 37 H 4.821054 2.724993 2.720558 4.572255 2.154460 38 H 6.850546 5.055448 4.635704 2.665087 3.396883 39 H 6.158810 5.871973 4.619209 2.667282 3.396724 40 H 3.755348 4.025099 2.674282 4.583377 2.142896 41 H 4.854457 7.114047 6.284533 9.832548 6.940998 42 H 7.578770 9.968744 9.584200 13.946309 10.596234 43 H 6.468241 8.672363 8.596876 13.568327 9.808872 44 H 3.049307 4.665516 4.602094 9.545785 5.747062 45 H 2.623381 3.921581 3.446831 7.860600 4.308931 46 H 2.745624 4.789284 4.147003 8.477290 5.020561 47 H 2.700048 4.528878 4.396530 9.376511 5.559699 48 H 3.427316 5.715027 5.377692 10.154630 6.478373 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012220 9.055114 9.015260 7.911936 6.700129 27 C 8.711441 9.628456 9.393109 8.173862 7.079415 28 C 10.088323 11.010368 10.757911 9.520373 8.445673 29 C 10.817782 11.836905 11.713369 10.535952 9.383808 30 C 10.270450 11.383256 11.420363 10.341275 9.107776 31 C 8.912974 10.044812 10.136562 9.106799 7.846081 32 H 8.879398 9.442990 9.190995 8.330316 7.694178 33 H 8.970031 10.022696 10.224510 9.403351 8.276826 34 H 5.160772 6.037943 5.861526 4.729814 3.552013 35 H 6.797331 8.060486 8.379221 7.515484 6.143614 36 H 2.914971 4.237327 5.264314 5.280528 4.285807 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138125 1.079769 41 H 8.296500 9.101440 8.733041 7.457205 6.460422 42 H 11.892860 12.903447 12.754388 11.557516 10.424615 43 H 10.976501 12.139637 12.262286 11.233632 9.970226 44 H 6.692607 7.867246 8.214260 7.467555 6.220767 45 H 5.283469 6.336387 6.570584 5.817174 4.652444 46 H 6.374910 7.348627 7.216882 6.058162 4.837784 47 H 6.758724 7.900333 8.039871 7.068887 5.767848 48 H 7.786849 8.873851 8.856196 7.736215 6.466031 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176853 5.176472 5.772230 6.334900 6.329202 33 H 3.348092 4.237527 4.660468 4.382075 3.515027 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235679 8.262810 9.533176 9.935407 9.105502 37 H 8.309270 9.146145 10.504792 11.118359 10.448060 38 H 10.029841 10.650199 12.032775 12.826687 12.324567 39 H 8.139275 8.219494 9.518539 10.628854 10.573952 40 H 5.883759 6.142719 7.490249 8.483683 8.304144 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359481 3.616178 4.721972 5.487665 5.324548 47 H 3.997924 4.616554 5.528314 5.915555 5.449095 48 H 2.664474 3.042592 3.799991 4.217538 3.951578 31 32 33 34 35 31 C 0.000000 32 H 5.774523 0.000000 33 H 2.902236 4.150439 0.000000 34 H 4.417799 5.331260 5.207680 0.000000 35 H 2.797026 7.017844 4.409611 3.507373 0.000000 36 H 7.756342 9.310337 8.046238 5.279236 5.197181 37 H 9.072912 9.301332 9.026245 5.700375 6.817872 38 H 10.971897 10.242587 10.818381 7.063425 8.931865 39 H 9.411319 8.364001 9.786760 4.994517 8.045859 40 H 7.099361 7.196561 7.761508 2.741893 5.591214 41 H 3.357700 5.078569 4.931283 3.150426 4.414837 42 H 3.376614 7.024963 5.155105 6.903202 5.941830 43 H 2.128704 7.013667 3.759013 6.533450 4.522018 44 H 2.962227 5.150014 2.559367 3.528060 2.456502 45 H 4.131972 4.665055 3.718577 2.379842 3.252110 46 H 4.351658 7.432429 6.365635 2.576289 3.053653 47 H 4.501212 8.585658 6.689823 3.866929 2.513066 48 H 3.200017 7.616001 5.753004 3.671876 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279450 0.000000 38 H 4.693486 2.452772 0.000000 39 H 6.293879 4.941991 4.287730 0.000000 40 H 4.756039 4.283207 4.941577 2.469162 0.000000 41 H 8.187351 8.843111 10.147208 7.398526 5.472301 42 H 10.990465 12.196773 13.897900 11.612002 9.505171 43 H 9.597255 11.068664 13.046772 11.520492 9.212887 44 H 5.528277 6.684933 8.666014 8.017133 5.814874 45 H 4.821039 5.454581 7.177374 6.353609 4.313587 46 H 5.806209 6.818420 8.372644 6.278791 3.955152 47 H 5.431102 6.955470 8.830795 7.476321 5.102263 48 H 6.719062 8.079675 9.865098 7.988559 5.618530 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118870 1.768567 0.000000 46 H 3.380571 6.440109 6.187551 4.648968 4.321505 47 H 4.729869 6.819838 6.074912 4.773851 4.900836 48 H 3.322966 5.107474 4.707063 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703511 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245028591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846757871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 -0.000014 0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3019 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2829 1457. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 0.000001157 -0.000000221 2 9 0.000001253 0.000001512 0.000000511 3 9 0.000000561 0.000000447 0.000000233 4 8 -0.000000018 -0.000000157 0.000000007 5 7 0.000001102 -0.000000183 0.000000688 6 7 0.000001231 -0.000000883 0.000000783 7 7 0.000002127 -0.000000601 0.000001180 8 7 -0.000000536 0.000000105 -0.000000466 9 7 -0.000002348 -0.000003072 -0.000000990 10 6 0.000001669 -0.000000975 0.000000913 11 6 0.000001877 -0.000000051 0.000001004 12 6 0.000000836 0.000000123 0.000000373 13 6 0.000000270 0.000000527 0.000000134 14 6 -0.000000037 0.000000962 -0.000000108 15 6 -0.000000573 0.000001213 -0.000000387 16 6 -0.000000461 0.000000766 -0.000000291 17 6 -0.000000725 0.000000565 -0.000000393 18 6 -0.000000849 -0.000000040 -0.000000302 19 6 -0.000002023 -0.000002582 -0.000000847 20 6 -0.000001089 -0.000000684 -0.000000474 21 6 -0.000001217 -0.000000866 -0.000000533 22 6 -0.000001499 -0.000001485 -0.000000683 23 6 -0.000001730 -0.000001937 -0.000000694 24 6 -0.000001664 -0.000001729 -0.000000763 25 6 -0.000001285 -0.000001138 -0.000000647 26 6 0.000000625 0.000000698 0.000000240 27 6 0.000000438 0.000000439 0.000000234 28 6 0.000000688 0.000000748 0.000000306 29 6 0.000001146 0.000001265 0.000000487 30 6 0.000001295 0.000001525 0.000000611 31 6 0.000001032 0.000001283 0.000000441 32 1 0.000001715 -0.000001587 0.000001076 33 1 0.000002022 0.000000511 0.000001039 34 1 -0.000000278 -0.000000294 -0.000000138 35 1 0.000000258 0.000001408 0.000000017 36 1 -0.000000703 0.000000518 -0.000000449 37 1 -0.000001002 -0.000000543 -0.000000503 38 1 -0.000001572 -0.000001652 -0.000000688 39 1 -0.000001819 -0.000002063 -0.000000800 40 1 -0.000001283 -0.000000940 -0.000000627 41 1 0.000000128 0.000000025 0.000000072 42 1 0.000001342 0.000001466 0.000000581 43 1 0.000001649 0.000001958 0.000000708 44 1 0.000001073 0.000000629 0.000000514 45 1 0.000000611 -0.000000136 0.000000343 46 1 -0.000000878 0.000000744 -0.000000545 47 1 -0.000000850 0.000001584 -0.000000602 48 1 -0.000000378 0.000001416 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000041 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= -3.18D-12 DEPred=-8.61D-12 R= 3.70D-01 Trust test= 3.70D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00230 0.00257 0.00348 0.00684 Eigenvalues --- 0.00872 0.01146 0.01386 0.01699 0.01737 Eigenvalues --- 0.01829 0.01866 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02241 Eigenvalues --- 0.02246 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02330 0.02337 0.02442 Eigenvalues --- 0.02515 0.02620 0.02784 0.03748 0.04628 Eigenvalues --- 0.04823 0.05009 0.05374 0.05498 0.05579 Eigenvalues --- 0.05705 0.06006 0.06486 0.06752 0.07198 Eigenvalues --- 0.07708 0.08287 0.08299 0.09540 0.12787 Eigenvalues --- 0.14614 0.15585 0.15893 0.15923 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16011 0.16017 Eigenvalues --- 0.16030 0.16141 0.16214 0.16950 0.17269 Eigenvalues --- 0.19079 0.19587 0.21051 0.22046 0.22295 Eigenvalues --- 0.22874 0.23000 0.23153 0.23874 0.24340 Eigenvalues --- 0.24488 0.24670 0.24933 0.25009 0.25048 Eigenvalues --- 0.25670 0.25782 0.25956 0.26526 0.28045 Eigenvalues --- 0.29642 0.29877 0.30680 0.31226 0.32226 Eigenvalues --- 0.33679 0.34392 0.34756 0.34991 0.35043 Eigenvalues --- 0.35147 0.35188 0.35431 0.35866 0.35953 Eigenvalues --- 0.35993 0.36030 0.36034 0.36066 0.36194 Eigenvalues --- 0.36504 0.36526 0.36615 0.37232 0.38506 Eigenvalues --- 0.39232 0.40853 0.41895 0.42763 0.42977 Eigenvalues --- 0.43562 0.44281 0.46151 0.46384 0.47264 Eigenvalues --- 0.47277 0.47610 0.48018 0.48253 0.48398 Eigenvalues --- 0.48879 0.50118 0.51084 0.52116 0.52917 Eigenvalues --- 0.53186 0.53673 0.55065 0.56275 0.61191 Eigenvalues --- 0.64399 0.68904 1.29390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.35912790D-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= 1.56921833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000363 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.173217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090858 6.694015 2 9 0 -1.723577 11.016838 3.033697 3 9 0 2.311096 9.211234 -0.086303 4 8 0 1.182473 8.320960 4.470135 5 7 0 1.081521 11.278830 4.989414 6 7 0 2.355143 11.067816 5.378254 7 7 0 2.183441 13.004716 4.225259 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564413 4.010994 12.041775 10 6 0 2.971831 12.129540 4.897522 11 6 0 1.001212 12.430692 4.301012 12 6 0 0.044771 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252288 8.309441 4.388234 15 6 0 -1.246119 7.079325 3.480131 16 6 0 -1.420541 7.885671 5.816484 17 6 0 -2.169500 7.369018 8.064579 18 6 0 -0.874054 7.026979 7.792591 19 6 0 2.813713 4.524052 11.323206 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191043 6.311994 10.084737 22 6 0 0.701839 5.700214 10.942724 23 6 0 1.886966 5.155112 10.439301 24 6 0 2.162967 5.231848 9.071946 25 6 0 1.260659 5.843298 8.221569 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216699 9.193199 1.985004 28 6 0 1.305872 9.653692 0.684416 29 6 0 0.399082 10.549145 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028188 12.281070 5.043847 33 1 0 0.073626 12.798905 3.895180 34 1 0 1.028595 7.882523 5.322469 35 1 0 -2.084130 8.959716 4.117374 36 1 0 -2.727608 7.220881 8.972588 37 1 0 -1.093622 6.747506 10.489832 38 1 0 0.493922 5.647112 12.001434 39 1 0 3.079439 4.810890 8.684740 40 1 0 1.467125 5.898064 7.163140 41 1 0 1.944567 8.498213 2.371690 42 1 0 0.505974 10.884640 -0.871750 43 1 0 -1.366776 11.708190 0.598864 44 1 0 -0.910061 10.827567 5.197701 45 1 0 0.190127 9.913124 6.237514 46 1 0 -0.388005 6.452607 3.714431 47 1 0 -2.155297 6.497315 3.620377 48 1 0 -1.183245 7.378021 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378443 3.429584 5.616913 3.004803 0.000000 6 N 6.182099 4.704838 5.771501 3.121707 1.348271 7 N 7.489337 4.542715 5.744247 4.795777 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514178 9 N 9.329667 12.577367 13.255323 9.032119 10.426984 10 C 7.350241 5.172892 5.813054 4.229627 2.074951 11 C 6.307635 3.321076 5.597253 4.117203 1.344296 12 C 3.965829 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753690 3.991401 5.469760 2.901693 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296264 17 C 1.712975 6.230186 9.481897 5.006190 5.942424 18 C 2.538971 6.267993 8.774572 4.116114 5.455301 19 C 8.173559 11.465567 12.345007 8.002626 9.420426 20 C 3.976234 7.543412 9.508922 4.793166 6.229244 21 C 4.690851 8.614023 10.868135 6.119333 7.228499 22 C 6.061819 9.833710 11.685735 6.999551 8.167436 23 C 6.750436 10.111322 11.288063 6.793367 8.237107 24 C 6.282526 9.221268 9.986540 5.628556 7.375811 25 C 4.970172 7.911081 9.025916 4.496463 6.326447 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942608 30 C 6.820055 2.344409 3.600930 4.776706 4.389521 31 C 5.518314 1.357313 4.053500 3.666055 3.355979 32 H 8.263879 6.222683 6.220188 4.910165 3.112923 33 H 6.232684 2.673547 5.807742 4.648883 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119536 10.555262 6.063908 6.844128 37 H 4.413466 8.614986 11.380540 6.625187 7.451090 38 H 6.757563 10.685109 12.732575 8.021472 9.012765 39 H 7.105233 9.670421 9.842996 5.803616 7.712416 40 H 4.909899 7.309906 8.015224 3.633693 5.816048 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498987 2.583733 5.963711 5.902532 43 H 7.251838 2.556107 4.497887 5.740971 5.045339 44 H 3.700209 2.319600 6.396021 3.345315 2.052662 45 H 3.617019 3.891644 6.706849 2.577473 2.053653 46 H 4.227988 4.804099 5.416710 2.555041 5.203607 47 H 3.541523 4.577846 6.407301 3.897240 5.934151 48 H 4.647026 3.727069 4.682896 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675356 0.000000 9 N 9.780777 11.995500 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830618 0.000000 11 C 2.202501 1.316399 5.756771 11.720952 2.080831 12 C 2.435732 3.585620 3.288216 9.919190 3.463119 13 C 3.210725 4.413598 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288714 6.730882 16 C 4.957205 6.459512 1.300712 8.866630 6.176394 17 C 6.431939 8.090090 2.300827 7.744170 7.689350 18 C 5.708336 7.603122 1.376160 6.844831 7.014869 19 C 8.852886 11.076992 6.466732 1.158931 9.957804 20 C 6.183379 8.269090 2.455417 5.378751 7.478788 21 C 7.159043 9.206746 3.726274 4.819549 8.411588 22 C 7.906193 10.033704 4.865290 3.500815 9.112275 23 C 7.797016 10.015911 5.071484 2.586650 8.973900 24 C 6.909328 9.160145 4.230316 3.503487 8.102976 25 C 6.047969 8.252752 2.851619 4.822716 7.313976 26 C 3.660011 4.168026 4.416994 11.331585 4.287133 27 C 4.040344 4.525593 5.179528 11.554464 4.492810 28 C 5.013266 4.953490 6.521648 12.881408 5.162897 29 C 5.607318 5.082421 7.185223 13.935881 5.627319 30 C 5.335911 4.756029 6.661275 13.759930 5.457775 31 C 4.413721 4.287571 5.338181 12.519259 4.809559 32 H 2.093536 2.144024 6.855706 10.843443 1.077154 33 H 3.225135 2.145373 6.092412 12.481185 3.138843 34 H 3.450932 5.364177 1.995170 8.158933 4.689766 35 H 5.073564 5.880971 3.315368 10.917510 6.018236 36 H 7.317958 8.950322 3.339809 7.701481 8.554806 37 H 7.529096 9.441222 4.069135 5.620882 8.761742 38 H 8.758692 10.837790 5.823073 3.479429 9.931136 39 H 7.113831 9.371689 4.865505 3.484928 8.241192 40 H 5.540824 7.723260 2.495558 5.635666 6.799151 41 H 3.976287 4.878663 4.934906 10.782837 4.541105 42 H 6.520393 5.769586 8.253938 14.945240 6.396462 43 H 6.091414 5.237916 7.413481 14.645944 6.122051 44 H 3.279005 3.905812 3.767055 10.645560 4.105402 45 H 2.599795 4.192899 2.687524 8.939261 3.800784 46 H 5.620794 7.057153 2.928838 9.535604 6.701923 47 H 6.657603 7.844539 3.443105 10.479352 7.722727 48 H 5.898798 6.796930 4.135810 11.232173 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505336 1.499263 2.477734 17 C 7.059631 4.642819 4.775275 3.903996 4.685479 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728995 8.843301 8.894511 8.885684 9.193774 20 C 7.539330 5.241585 5.256565 4.914256 5.440701 21 C 8.503612 6.289248 6.503706 6.129126 6.732221 22 C 9.460512 7.365742 7.566230 7.320384 7.834972 23 C 9.560189 7.552858 7.595952 7.511333 7.870760 24 C 8.714060 6.707602 6.562478 6.562980 6.804663 25 C 7.670192 5.508687 5.308917 5.204924 5.503902 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986438 3.631132 2.524537 3.557026 3.573422 28 C 4.569937 4.767813 3.792909 4.697815 4.577778 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884522 34 H 4.661542 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929051 5.585201 5.825824 4.937392 5.690512 37 H 8.659585 6.449453 6.798036 6.300342 7.019207 38 H 10.274765 8.229354 8.528021 8.252155 8.814282 39 H 9.033133 7.165588 6.900378 7.033043 7.137521 40 H 7.147313 5.020261 4.586428 4.572751 4.724577 41 H 4.480692 3.884816 2.719075 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168772 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140599 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727867 10.277352 6.743692 27 C 4.831656 7.194109 6.541545 10.561884 7.379019 28 C 6.074319 8.471408 7.885293 11.906748 8.755038 29 C 6.521302 8.908975 8.511964 12.922800 9.527378 30 C 5.825088 8.127478 7.909770 12.699387 9.051040 31 C 4.495733 6.774632 6.558645 11.440328 7.717163 32 H 7.043092 8.465484 7.693701 10.053687 7.990198 33 H 5.483048 7.204108 7.028730 11.452373 8.019252 34 H 2.498466 4.243898 3.233192 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158814 5.871966 4.619209 2.667281 3.396724 40 H 3.755353 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284529 9.832548 6.940995 42 H 7.578770 9.968738 9.584196 13.946314 10.596233 43 H 6.468238 8.672351 8.596872 13.568340 9.808873 44 H 3.049301 4.665484 4.602089 9.545816 5.747070 45 H 2.623373 3.921541 3.446821 7.860634 4.308939 46 H 2.745621 4.789293 4.146991 8.477251 5.020538 47 H 2.700053 4.528907 4.396532 9.376481 5.559689 48 H 3.427317 5.715040 5.377687 10.154599 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055095 9.015266 7.911969 6.700162 27 C 8.711415 9.628435 9.393111 8.173889 7.079443 28 C 10.088297 11.010346 10.757912 9.520398 8.445699 29 C 10.817757 11.836885 11.713372 10.535979 9.383835 30 C 10.270426 11.383238 11.420370 10.341306 9.107807 31 C 8.912950 10.044795 10.136570 9.106833 7.846114 32 H 8.879322 9.442934 9.191030 8.330436 7.694287 33 H 8.969988 10.022671 10.224544 9.403436 8.276906 34 H 5.160744 6.037922 5.861530 4.729847 3.552052 35 H 6.797325 8.060482 8.379223 7.515491 6.143622 36 H 2.914980 4.237331 5.264308 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101417 8.733040 7.457229 6.460448 42 H 11.892835 12.903427 12.754391 11.557542 10.424641 43 H 10.976478 12.139620 12.262295 11.233664 9.970256 44 H 6.692571 7.867227 8.214285 7.467620 6.220832 45 H 5.283423 6.336360 6.570613 5.817254 4.652526 46 H 6.374902 7.348611 7.216846 6.058109 4.837732 47 H 6.758742 7.900339 8.039846 7.068834 5.767795 48 H 7.786844 8.873840 8.856169 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176861 5.176479 5.772241 6.334913 6.329214 33 H 3.348081 4.237512 4.660451 4.382060 3.515016 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235668 8.262803 9.533170 9.935399 9.105491 37 H 8.309219 9.146096 10.504745 11.118311 10.448011 38 H 10.029808 10.650164 12.032740 12.826653 12.324535 39 H 8.139329 8.219543 9.518585 10.628902 10.574004 40 H 5.883822 6.142777 7.490301 8.483734 8.304199 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997924 4.616557 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774533 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756328 9.310279 8.046200 5.279224 5.197183 37 H 9.072861 9.301183 9.026147 5.700325 6.817858 38 H 10.971865 10.242483 10.818324 7.063392 8.931858 39 H 9.411374 8.364199 9.786889 4.994573 8.045871 40 H 7.099420 7.196751 7.761637 2.741980 5.591226 41 H 3.357700 5.078574 4.931267 3.150424 4.414838 42 H 3.376614 7.024977 5.155091 6.903201 5.941829 43 H 2.128704 7.013680 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456505 45 H 4.131972 4.665053 3.718579 2.379849 3.252111 46 H 4.351666 7.432436 6.365633 2.576277 3.053653 47 H 4.501210 8.585662 6.689818 3.866923 2.513064 48 H 3.200021 7.616003 5.752998 3.671862 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279479 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756020 4.283206 4.941578 2.469164 0.000000 41 H 8.187346 8.843064 10.147172 7.398573 5.472359 42 H 10.990458 12.196726 13.897867 11.612048 9.505220 43 H 9.597242 11.068615 13.046741 11.520546 9.212941 44 H 5.528240 6.684852 8.665971 8.017229 5.814978 45 H 4.820994 5.454480 7.177320 6.353726 4.313724 46 H 5.806221 6.818425 8.372636 6.278724 3.955075 47 H 5.431137 6.955513 8.830816 7.476247 5.102177 48 H 6.719080 8.079681 9.865093 7.988509 5.618479 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768567 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321501 47 H 4.729873 6.819838 6.074910 4.773851 4.900834 48 H 3.322962 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245548214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847277449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000019 0.000021 -0.000027 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 544 176. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 0.000001175 -0.000000198 2 9 0.000001232 0.000001534 0.000000532 3 9 0.000000539 0.000000455 0.000000247 4 8 -0.000000011 -0.000000143 -0.000000001 5 7 0.000001331 -0.000000291 0.000000747 6 7 0.000001090 -0.000000858 0.000000694 7 7 0.000002182 -0.000000528 0.000001262 8 7 -0.000000603 0.000000147 -0.000000393 9 7 -0.000002367 -0.000003020 -0.000000997 10 6 0.000001667 -0.000001052 0.000000909 11 6 0.000001794 -0.000000096 0.000000978 12 6 0.000000863 0.000000194 0.000000399 13 6 0.000000246 0.000000363 0.000000101 14 6 0.000000009 0.000001026 -0.000000123 15 6 -0.000000622 0.000001230 -0.000000398 16 6 -0.000000232 0.000000621 -0.000000166 17 6 -0.000000741 0.000000483 -0.000000415 18 6 -0.000000750 0.000000035 -0.000000430 19 6 -0.000002078 -0.000002578 -0.000000918 20 6 -0.000001083 -0.000000689 -0.000000521 21 6 -0.000001196 -0.000000928 -0.000000516 22 6 -0.000001445 -0.000001552 -0.000000760 23 6 -0.000001713 -0.000001929 -0.000000733 24 6 -0.000001654 -0.000001706 -0.000000571 25 6 -0.000001322 -0.000001069 -0.000000647 26 6 0.000000620 0.000000711 0.000000279 27 6 0.000000482 0.000000413 0.000000189 28 6 0.000000689 0.000000726 0.000000348 29 6 0.000001184 0.000001260 0.000000466 30 6 0.000001319 0.000001538 0.000000559 31 6 0.000000999 0.000001299 0.000000456 32 1 0.000001724 -0.000001575 0.000001065 33 1 0.000001967 0.000000538 0.000001006 34 1 -0.000000288 -0.000000293 -0.000000119 35 1 0.000000248 0.000001454 -0.000000004 36 1 -0.000000746 0.000000550 -0.000000444 37 1 -0.000001032 -0.000000598 -0.000000493 38 1 -0.000001589 -0.000001674 -0.000000704 39 1 -0.000001828 -0.000002014 -0.000000802 40 1 -0.000001259 -0.000000914 -0.000000608 41 1 0.000000104 0.000000032 0.000000053 42 1 0.000001332 0.000001468 0.000000586 43 1 0.000001646 0.000001965 0.000000711 44 1 0.000000995 0.000000665 0.000000501 45 1 0.000000625 -0.000000142 0.000000344 46 1 -0.000000848 0.000000755 -0.000000528 47 1 -0.000000834 0.000001579 -0.000000597 48 1 -0.000000397 0.000001430 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003020 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= 1.23D-11 DEPred=-3.17D-11 R=-3.87D-01 Trust test=-3.87D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00152 0.00184 0.00266 0.00354 0.00696 Eigenvalues --- 0.00874 0.01148 0.01390 0.01700 0.01748 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02232 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02311 0.02318 0.02330 0.02337 0.02445 Eigenvalues --- 0.02514 0.02620 0.02785 0.03752 0.04628 Eigenvalues --- 0.04932 0.05015 0.05374 0.05516 0.05585 Eigenvalues --- 0.05705 0.06007 0.06475 0.06758 0.07239 Eigenvalues --- 0.07706 0.08287 0.08300 0.09548 0.12795 Eigenvalues --- 0.14799 0.15597 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16142 0.16213 0.16968 0.17280 Eigenvalues --- 0.19090 0.19584 0.21158 0.22046 0.22316 Eigenvalues --- 0.22870 0.23059 0.23135 0.23913 0.24345 Eigenvalues --- 0.24517 0.24671 0.24936 0.25009 0.25048 Eigenvalues --- 0.25694 0.25808 0.25955 0.26529 0.28064 Eigenvalues --- 0.29646 0.29915 0.30692 0.31233 0.32211 Eigenvalues --- 0.33677 0.34441 0.34768 0.34994 0.35044 Eigenvalues --- 0.35147 0.35190 0.35438 0.35869 0.35953 Eigenvalues --- 0.35995 0.36030 0.36035 0.36070 0.36197 Eigenvalues --- 0.36504 0.36527 0.36630 0.37224 0.38616 Eigenvalues --- 0.39246 0.40814 0.41943 0.42780 0.42977 Eigenvalues --- 0.43594 0.44341 0.46152 0.46478 0.47267 Eigenvalues --- 0.47390 0.47612 0.48000 0.48259 0.48407 Eigenvalues --- 0.48886 0.50151 0.51111 0.52221 0.52945 Eigenvalues --- 0.53214 0.53675 0.55086 0.56273 0.61185 Eigenvalues --- 0.64490 0.69074 1.29488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.04320671D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56140 0.43860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 -0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.806509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900801 8.090844 6.694012 2 9 0 -1.723570 11.016849 3.033704 3 9 0 2.311082 9.211222 -0.086310 4 8 0 1.182468 8.320951 4.470131 5 7 0 1.081534 11.278822 4.989412 6 7 0 2.355156 11.067799 5.378246 7 7 0 2.183460 13.004703 4.225257 8 7 0 -0.474356 7.323293 6.509528 9 7 0 3.564424 4.011022 12.041781 10 6 0 2.971849 12.129520 4.897514 11 6 0 1.001229 12.430686 4.301014 12 6 0 0.044779 10.309820 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252293 8.309447 4.388236 15 6 0 -1.246135 7.079332 3.480130 16 6 0 -1.420545 7.885673 5.816486 17 6 0 -2.169509 7.369003 8.064575 18 6 0 -0.874059 7.026976 7.792591 19 6 0 2.813721 4.524073 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191067 6.311956 10.084732 22 6 0 0.701820 5.700183 10.942720 23 6 0 1.886971 5.155126 10.439304 24 6 0 2.162991 5.231900 9.071956 25 6 0 1.260679 5.843343 8.221578 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216692 9.193192 1.985001 28 6 0 1.305864 9.653685 0.684412 29 6 0 0.399078 10.549145 0.148834 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539121 2.255742 32 1 0 4.028207 12.281044 5.043835 33 1 0 0.073644 12.798906 3.895187 34 1 0 1.028591 7.882517 5.322466 35 1 0 -2.084132 8.959726 4.117381 36 1 0 -2.727620 7.220861 8.972581 37 1 0 -1.093665 6.747431 10.489822 38 1 0 0.493886 5.647050 12.001425 39 1 0 3.079482 4.810977 8.684754 40 1 0 1.467161 5.898138 7.163153 41 1 0 1.944556 8.498201 2.371684 42 1 0 0.505969 10.884640 -0.871750 43 1 0 -1.366772 11.708200 0.598870 44 1 0 -0.910050 10.827570 5.197705 45 1 0 0.190136 9.913120 6.237514 46 1 0 -0.388022 6.452610 3.714424 47 1 0 -2.155315 6.497325 3.620380 48 1 0 -1.183265 7.378031 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831690 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378462 3.429583 5.616913 3.004803 0.000000 6 N 6.182118 4.704836 5.771498 3.121706 1.348271 7 N 7.489357 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223432 7.404595 2.810609 4.514172 9 N 9.329668 12.577359 13.255321 9.032114 10.426963 10 C 7.350260 5.172890 5.813052 4.229627 2.074951 11 C 6.307654 3.321075 5.597256 4.117204 1.344296 12 C 3.965847 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753679 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230193 9.481898 5.006194 5.942440 18 C 2.538971 6.267995 8.774573 4.116116 5.455305 19 C 8.173561 11.465560 12.345006 8.002622 9.420409 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614034 10.868146 6.119347 7.228523 22 C 6.061819 9.833717 11.685744 6.999561 8.167452 23 C 6.750438 10.111316 11.288062 6.793364 8.237093 24 C 6.282528 9.221251 9.986529 5.628539 7.375769 25 C 4.970174 7.911065 9.025905 4.496444 6.326406 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731222 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389520 31 C 5.518322 1.357313 4.053500 3.666055 3.355978 32 H 8.263898 6.222681 6.220186 4.910164 3.112923 33 H 6.232703 2.673548 5.807747 4.648885 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119544 10.555263 6.063913 6.844146 37 H 4.413465 8.615011 11.380560 6.625212 7.451141 38 H 6.757563 10.685124 12.732590 8.021488 9.012796 39 H 7.105235 9.670394 9.842976 5.803588 7.712351 40 H 4.909902 7.309878 8.015201 3.633654 5.815979 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902531 43 H 7.251845 2.556107 4.497887 5.740971 5.045337 44 H 3.700229 2.319600 6.396021 3.345315 2.052662 45 H 3.617039 3.891644 6.706849 2.577473 2.053653 46 H 4.227979 4.804097 5.416704 2.555040 5.203605 47 H 3.541505 4.577847 6.407300 3.897240 5.934151 48 H 4.647016 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780754 11.995474 7.608463 0.000000 10 C 1.318584 1.356256 6.129824 10.830592 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435731 3.585620 3.288211 9.919175 3.463119 13 C 3.210724 4.413598 2.959806 9.975284 4.228166 14 C 4.647829 5.820343 2.465271 10.012690 5.718016 15 C 5.699123 6.886752 3.135667 10.288725 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176397 17 C 6.431956 8.090106 2.300827 7.744172 7.689367 18 C 5.708340 7.603125 1.376160 6.844832 7.014873 19 C 8.852866 11.076969 6.466732 1.158931 9.957781 20 C 6.183376 8.269086 2.455417 5.378752 7.478785 21 C 7.159072 9.206774 3.726277 4.819548 8.411618 22 C 7.906213 10.033722 4.865292 3.500815 9.112295 23 C 7.797000 10.015894 5.071485 2.586650 8.973883 24 C 6.909279 9.160096 4.230315 3.503487 8.102924 25 C 6.047922 8.252707 2.851616 4.822716 7.313927 26 C 3.660009 4.168026 4.416993 11.331580 4.287131 27 C 4.040342 4.525595 5.179528 11.554461 4.492809 28 C 5.013263 4.953491 6.521647 12.881404 5.162896 29 C 5.607315 5.082421 7.185223 13.935876 5.627317 30 C 5.335909 4.756029 6.661274 13.759924 5.457773 31 C 4.413719 4.287570 5.338180 12.519252 4.809557 32 H 2.093536 2.144024 6.855701 10.843414 1.077154 33 H 3.225135 2.145373 6.092407 12.481164 3.138843 34 H 3.450928 5.364175 1.995169 8.158929 4.689762 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317978 8.950342 3.339809 7.701485 8.554827 37 H 7.529154 9.441280 4.069141 5.620881 8.761804 38 H 8.758730 10.837827 5.823076 3.479428 9.931177 39 H 7.113753 9.371612 4.865502 3.484928 8.241108 40 H 5.540742 7.723184 2.495553 5.635666 6.799068 41 H 3.976285 4.878665 4.934906 10.782835 4.541105 42 H 6.520390 5.769586 8.253938 14.945235 6.396460 43 H 6.091411 5.237915 7.413480 14.645937 6.122049 44 H 3.279005 3.905812 3.767050 10.645545 4.105402 45 H 2.599796 4.192899 2.687517 8.939245 3.800784 46 H 5.620792 7.057152 2.928847 9.535620 6.701921 47 H 6.657602 7.844540 3.443111 10.479366 7.722726 48 H 5.898798 6.796931 4.135816 11.232186 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059646 4.642832 4.775280 3.903996 4.685473 18 C 6.701335 4.261540 4.243360 3.657516 4.328799 19 C 10.728975 8.843288 8.894505 8.885685 9.193785 20 C 7.539326 5.241582 5.256565 4.914257 5.440706 21 C 8.503636 6.289267 6.503718 6.129130 6.732221 22 C 9.460527 7.365754 7.566238 7.320387 7.834974 23 C 9.560174 7.552847 7.595948 7.511334 7.870770 24 C 8.714017 6.707570 6.562462 6.562978 6.804679 25 C 7.670151 5.508655 5.308899 5.204921 5.503918 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661540 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929069 5.585216 5.825830 4.937391 5.690505 37 H 8.659637 6.449494 6.798061 6.300350 7.019201 38 H 10.274796 8.229377 8.528036 8.252159 8.814282 39 H 9.033066 7.165540 6.900351 7.033039 7.137542 40 H 7.147245 5.020206 4.586395 4.572746 4.724600 41 H 4.480694 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727868 10.277347 6.743691 27 C 4.831656 7.194112 6.541546 10.561881 7.379019 28 C 6.074319 8.471410 7.885294 11.906745 8.755039 29 C 6.521302 8.908978 8.511966 12.922796 9.527378 30 C 5.825089 8.127483 7.909772 12.699382 9.051040 31 C 4.495734 6.774637 6.558647 11.440323 7.717162 32 H 7.043094 8.465501 7.693706 10.053663 7.990195 33 H 5.483051 7.204122 7.028732 11.452354 8.019248 34 H 2.498466 4.243902 3.233194 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595800 2.931685 37 H 4.821050 2.724999 2.720557 4.572256 2.154460 38 H 6.850543 5.055451 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667281 3.396724 40 H 3.755350 4.025094 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284531 9.832546 6.940995 42 H 7.578770 9.968740 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568334 9.808872 44 H 3.049304 4.665497 4.602091 9.545803 5.747067 45 H 2.623376 3.921557 3.446825 7.860619 4.308935 46 H 2.745622 4.789289 4.146996 8.477266 5.020547 47 H 2.700051 4.528895 4.396531 9.376493 5.559693 48 H 3.427317 5.715035 5.377689 10.154611 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012206 9.055103 9.015263 7.911953 6.700146 27 C 8.711426 9.628444 9.393109 8.173875 7.079429 28 C 10.088309 11.010355 10.757910 9.520385 8.445686 29 C 10.817768 11.836893 11.713370 10.535965 9.383822 30 C 10.270437 11.383246 11.420367 10.341291 9.107792 31 C 8.912961 10.044803 10.136566 9.106817 7.846099 32 H 8.879354 9.442957 9.191012 8.330379 7.694235 33 H 8.970009 10.022684 10.224529 9.403397 8.276869 34 H 5.160756 6.037931 5.861528 4.729831 3.552034 35 H 6.797328 8.060484 8.379222 7.515488 6.143618 36 H 2.914977 4.237329 5.264312 5.280522 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296485 9.101426 8.733039 7.457216 6.460435 42 H 11.892846 12.903435 12.754389 11.557529 10.424628 43 H 10.976489 12.139628 12.262290 11.233649 9.970242 44 H 6.692589 7.867237 8.214275 7.467591 6.220803 45 H 5.283444 6.336373 6.570601 5.817219 4.652489 46 H 6.374904 7.348616 7.216860 6.058130 4.837753 47 H 6.758733 7.900336 8.039856 7.068857 5.767818 48 H 7.786845 8.873844 8.856180 7.736191 6.466009 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772238 6.334910 6.329211 33 H 3.348084 4.237516 4.660456 4.382064 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935403 9.105495 37 H 8.309243 9.146118 10.504767 11.118334 10.448034 38 H 10.029823 10.650179 12.032755 12.826668 12.324549 39 H 8.139303 8.219519 9.518562 10.628879 10.573980 40 H 5.883792 6.142750 7.490276 8.483710 8.304173 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721981 5.487673 5.324554 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756333 9.310301 8.046217 5.279228 5.197182 37 H 9.072885 9.301249 9.026194 5.700348 6.817866 38 H 10.971880 10.242527 10.818352 7.063406 8.931862 39 H 9.411348 8.364107 9.786830 4.994546 8.045864 40 H 7.099393 7.196663 7.761578 2.741939 5.591220 41 H 3.357700 5.078572 4.931271 3.150424 4.414838 42 H 3.376614 7.024973 5.155095 6.903201 5.941830 43 H 2.128704 7.013676 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351663 7.432433 6.365633 2.576282 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616003 5.753000 3.671867 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279466 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293871 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843085 10.147187 7.398550 5.472331 42 H 10.990461 12.196748 13.897882 11.612025 9.505196 43 H 9.597248 11.068638 13.046756 11.520520 9.212915 44 H 5.528255 6.684890 8.665992 8.017186 5.814931 45 H 4.821011 5.454526 7.177345 6.353674 4.313662 46 H 5.806216 6.818422 8.372638 6.278752 3.955107 47 H 5.431123 6.955493 8.830806 7.476279 5.102214 48 H 6.719072 8.079678 9.865094 7.988529 5.618500 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187557 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900835 48 H 3.322964 5.107477 4.707067 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245821770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847551015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000011 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2529 457. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 0.000001191 -0.000000272 2 9 0.000001235 0.000001529 0.000000525 3 9 0.000000554 0.000000450 0.000000240 4 8 -0.000000052 -0.000000155 -0.000000016 5 7 0.000001213 -0.000000139 0.000000645 6 7 0.000001227 -0.000000935 0.000000751 7 7 0.000001984 -0.000000543 0.000001149 8 7 -0.000000602 0.000000077 -0.000000227 9 7 -0.000002284 -0.000003114 -0.000000928 10 6 0.000001699 -0.000001082 0.000001007 11 6 0.000001821 -0.000000007 0.000000965 12 6 0.000000776 0.000000149 0.000000432 13 6 0.000000339 0.000000474 0.000000137 14 6 -0.000000038 0.000000971 -0.000000111 15 6 -0.000000571 0.000001190 -0.000000432 16 6 -0.000000361 0.000000746 -0.000000253 17 6 -0.000000496 0.000000477 -0.000000414 18 6 -0.000000772 -0.000000050 -0.000000339 19 6 -0.000002063 -0.000002555 -0.000000873 20 6 -0.000001118 -0.000000649 -0.000000605 21 6 -0.000001177 -0.000000874 -0.000000627 22 6 -0.000001543 -0.000001474 -0.000000652 23 6 -0.000001755 -0.000001908 -0.000000785 24 6 -0.000001680 -0.000001701 -0.000000811 25 6 -0.000001375 -0.000001101 -0.000000563 26 6 0.000000599 0.000000728 0.000000246 27 6 0.000000431 0.000000457 0.000000216 28 6 0.000000681 0.000000746 0.000000320 29 6 0.000001143 0.000001262 0.000000502 30 6 0.000001318 0.000001527 0.000000583 31 6 0.000001088 0.000001233 0.000000436 32 1 0.000001746 -0.000001577 0.000001073 33 1 0.000002067 0.000000479 0.000001057 34 1 -0.000000285 -0.000000282 -0.000000128 35 1 0.000000252 0.000001428 0.000000009 36 1 -0.000000742 0.000000537 -0.000000441 37 1 -0.000001013 -0.000000565 -0.000000482 38 1 -0.000001570 -0.000001659 -0.000000688 39 1 -0.000001829 -0.000002053 -0.000000788 40 1 -0.000001268 -0.000000949 -0.000000578 41 1 0.000000118 0.000000022 0.000000059 42 1 0.000001334 0.000001466 0.000000589 43 1 0.000001648 0.000001960 0.000000705 44 1 0.000001089 0.000000623 0.000000514 45 1 0.000000605 -0.000000116 0.000000321 46 1 -0.000000875 0.000000759 -0.000000536 47 1 -0.000000850 0.000001581 -0.000000596 48 1 -0.000000396 0.000001427 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= -3.18D-12 DEPred=-1.81D-11 R= 1.76D-01 Trust test= 1.76D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00248 0.00256 0.00348 0.00684 Eigenvalues --- 0.00871 0.01146 0.01386 0.01700 0.01733 Eigenvalues --- 0.01829 0.01866 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02241 Eigenvalues --- 0.02246 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02329 0.02337 0.02445 Eigenvalues --- 0.02515 0.02620 0.02784 0.03746 0.04630 Eigenvalues --- 0.04842 0.05017 0.05373 0.05495 0.05582 Eigenvalues --- 0.05705 0.06007 0.06457 0.06744 0.07183 Eigenvalues --- 0.07714 0.08286 0.08310 0.09548 0.12790 Eigenvalues --- 0.14609 0.15613 0.15892 0.15924 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16017 Eigenvalues --- 0.16030 0.16142 0.16216 0.16964 0.17289 Eigenvalues --- 0.19089 0.19588 0.21064 0.22046 0.22307 Eigenvalues --- 0.22881 0.23001 0.23162 0.23870 0.24346 Eigenvalues --- 0.24487 0.24671 0.24931 0.25009 0.25051 Eigenvalues --- 0.25670 0.25784 0.25958 0.26526 0.28101 Eigenvalues --- 0.29649 0.29879 0.30681 0.31232 0.32209 Eigenvalues --- 0.33683 0.34454 0.34755 0.34991 0.35043 Eigenvalues --- 0.35146 0.35187 0.35440 0.35866 0.35953 Eigenvalues --- 0.35994 0.36030 0.36035 0.36063 0.36197 Eigenvalues --- 0.36504 0.36527 0.36642 0.37231 0.38525 Eigenvalues --- 0.39239 0.40815 0.41924 0.42800 0.42992 Eigenvalues --- 0.43559 0.44289 0.46152 0.46401 0.47262 Eigenvalues --- 0.47273 0.47613 0.48012 0.48270 0.48402 Eigenvalues --- 0.48887 0.50131 0.51138 0.52196 0.52947 Eigenvalues --- 0.53212 0.53675 0.55062 0.56298 0.61216 Eigenvalues --- 0.64387 0.68856 1.29369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.65187400D-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= 1.56727632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 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2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00000 0.00000 1.20135 D6 -0.89672 0.00000 0.00000 0.00000 0.00000 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00000 0.00000 -2.97702 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.071530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090858 6.694014 2 9 0 -1.723577 11.016836 3.033697 3 9 0 2.311099 9.211238 -0.086302 4 8 0 1.182474 8.320960 4.470136 5 7 0 1.081519 11.278831 4.989414 6 7 0 2.355141 11.067819 5.378252 7 7 0 2.183434 13.004720 4.225261 8 7 0 -0.474353 7.323285 6.509524 9 7 0 3.564410 4.010991 12.041776 10 6 0 2.971827 12.129544 4.897522 11 6 0 1.001206 12.430694 4.301015 12 6 0 0.044770 10.309822 5.235367 13 6 0 0.064246 9.133174 4.230341 14 6 0 -1.252287 8.309439 4.388233 15 6 0 -1.246116 7.079323 3.480130 16 6 0 -1.420540 7.885670 5.816483 17 6 0 -2.169499 7.369019 8.064579 18 6 0 -0.874053 7.026979 7.792590 19 6 0 2.813711 4.524049 11.323206 20 6 0 0.071482 6.388577 8.713487 21 6 0 -0.191038 6.312005 10.084738 22 6 0 0.701845 5.700225 10.942725 23 6 0 1.886965 5.155111 10.439301 24 6 0 2.162960 5.231835 9.071944 25 6 0 1.260653 5.843286 8.221567 26 6 0 0.183188 9.635530 2.803988 27 6 0 1.216701 9.193200 1.985005 28 6 0 1.305874 9.653694 0.684416 29 6 0 0.399084 10.549147 0.148835 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539115 2.255739 32 1 0 4.028184 12.281076 5.043846 33 1 0 0.073620 12.798906 3.895184 34 1 0 1.028597 7.882522 5.322469 35 1 0 -2.084129 8.959713 4.117373 36 1 0 -2.727606 7.220883 8.972588 37 1 0 -1.093611 6.747528 10.489834 38 1 0 0.493931 5.647132 12.001436 39 1 0 3.079428 4.810867 8.684737 40 1 0 1.467114 5.898043 7.163136 41 1 0 1.944569 8.498215 2.371691 42 1 0 0.505976 10.884642 -0.871749 43 1 0 -1.366776 11.708190 0.598865 44 1 0 -0.910062 10.827565 5.197702 45 1 0 0.190127 9.913123 6.237514 46 1 0 -0.388002 6.452606 3.714430 47 1 0 -2.155294 6.497312 3.620376 48 1 0 -1.183242 7.378020 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831677 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378440 3.429583 5.616912 3.004804 0.000000 6 N 6.182098 4.704836 5.771498 3.121708 1.348271 7 N 7.489333 4.542713 5.744248 4.795779 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514179 9 N 9.329667 12.577367 13.255325 9.032119 10.426986 10 C 7.350238 5.172889 5.813052 4.229629 2.074951 11 C 6.307630 3.321074 5.597255 4.117205 1.344297 12 C 3.965826 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753691 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296264 17 C 1.712975 6.230183 9.481898 5.006189 5.942422 18 C 2.538971 6.267992 8.774573 4.116114 5.455300 19 C 8.173559 11.465567 12.345008 8.002627 9.420429 20 C 3.976234 7.543411 9.508922 4.793166 6.229244 21 C 4.690851 8.614018 10.868133 6.119330 7.228491 22 C 6.061819 9.833705 11.685733 6.999548 8.167430 23 C 6.750436 10.111321 11.288064 6.793368 8.237109 24 C 6.282526 9.221271 9.986545 5.628560 7.375820 25 C 4.970172 7.911085 9.025920 4.496468 6.326457 26 C 5.198965 2.365698 3.614112 2.345787 2.878111 27 C 6.351666 3.615334 2.342722 2.633980 3.659864 28 C 7.500250 4.068766 1.341734 4.015355 4.606996 29 C 7.731217 3.612043 2.345440 4.924648 4.942607 30 C 6.820054 2.344409 3.600930 4.776706 4.389519 31 C 5.518312 1.357313 4.053500 3.666055 3.355978 32 H 8.263877 6.222681 6.220185 4.910166 3.112923 33 H 6.232678 2.673546 5.807745 4.648885 2.126929 34 H 4.167088 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019961 36 H 2.445148 7.119534 10.555262 6.063908 6.844125 37 H 4.413466 8.614977 11.380535 6.625180 7.451074 38 H 6.757563 10.685103 12.732572 8.021467 9.012755 39 H 7.105232 9.670427 9.843004 5.803624 7.712432 40 H 4.909898 7.309913 8.015231 3.633703 5.816067 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498987 2.583733 5.963711 5.902531 43 H 7.251837 2.556107 4.497887 5.740971 5.045337 44 H 3.700204 2.319601 6.396021 3.345315 2.052662 45 H 3.617017 3.891644 6.706849 2.577473 2.053653 46 H 4.227990 4.804099 5.416711 2.555040 5.203607 47 H 3.541526 4.577846 6.407302 3.897240 5.934151 48 H 4.647027 3.727069 4.682897 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675357 0.000000 9 N 9.780782 11.995505 7.608463 0.000000 10 C 1.318584 1.356256 6.129832 10.830624 0.000000 11 C 2.202501 1.316399 5.756771 11.720955 2.080831 12 C 2.435732 3.585620 3.288217 9.919190 3.463119 13 C 3.210724 4.413598 2.959808 9.975291 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699124 6.886753 3.135660 10.288712 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431938 8.090087 2.300827 7.744170 7.689349 18 C 5.708337 7.603121 1.376160 6.844831 7.014869 19 C 8.852891 11.076996 6.466732 1.158931 9.957810 20 C 6.183381 8.269091 2.455417 5.378751 7.478790 21 C 7.159036 9.206737 3.726273 4.819549 8.411581 22 C 7.906189 10.033697 4.865289 3.500815 9.112270 23 C 7.797020 10.015915 5.071484 2.586650 8.973905 24 C 6.909341 9.160158 4.230317 3.503487 8.102991 25 C 6.047982 8.252765 2.851620 4.822716 7.313990 26 C 3.660009 4.168026 4.416994 11.331585 4.287132 27 C 4.040342 4.525594 5.179529 11.554465 4.492809 28 C 5.013262 4.953490 6.521648 12.881409 5.162895 29 C 5.607315 5.082420 7.185224 13.935882 5.627316 30 C 5.335908 4.756027 6.661275 13.759931 5.457772 31 C 4.413719 4.287569 5.338181 12.519259 4.809557 32 H 2.093536 2.144024 6.855709 10.843451 1.077154 33 H 3.225135 2.145373 6.092411 12.481187 3.138843 34 H 3.450934 5.364179 1.995170 8.158933 4.689768 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317957 8.950318 3.339809 7.701480 8.554804 37 H 7.529082 9.441205 4.069133 5.620882 8.761726 38 H 8.758683 10.837778 5.823072 3.479429 9.931125 39 H 7.113851 9.371710 4.865506 3.484928 8.241214 40 H 5.540847 7.723282 2.495560 5.635666 6.799175 41 H 3.976285 4.878664 4.934907 10.782838 4.541105 42 H 6.520389 5.769584 8.253938 14.945241 6.396459 43 H 6.091411 5.237913 7.413481 14.645944 6.122048 44 H 3.279005 3.905812 3.767054 10.645559 4.105402 45 H 2.599796 4.192899 2.687524 8.939262 3.800784 46 H 5.620794 7.057154 2.928837 9.535603 6.701924 47 H 6.657603 7.844540 3.443105 10.479350 7.722727 48 H 5.898797 6.796931 4.135809 11.232172 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059627 4.642817 4.775274 3.903996 4.685480 18 C 6.701331 4.261535 4.243358 3.657515 4.328797 19 C 10.728997 8.843302 8.894511 8.885684 9.193773 20 C 7.539329 5.241584 5.256565 4.914255 5.440701 21 C 8.503603 6.289241 6.503702 6.129125 6.732223 22 C 9.460505 7.365736 7.566226 7.320383 7.834972 23 C 9.560191 7.552858 7.595952 7.511333 7.870759 24 C 8.714070 6.707608 6.562482 6.562981 6.804660 25 C 7.670202 5.508694 5.308921 5.204924 5.503900 26 C 3.274627 2.526941 1.516902 2.515738 3.005707 27 C 3.986440 3.631132 2.524537 3.557027 3.573422 28 C 4.569938 4.767812 3.792909 4.697815 4.577779 29 C 4.598191 5.104470 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703225 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827094 3.681034 4.707062 5.884522 34 H 4.661543 2.620550 1.920116 2.501497 3.035401 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929046 5.585198 5.825822 4.937392 5.690514 37 H 8.659568 6.449440 6.798029 6.300340 7.019209 38 H 10.274753 8.229345 8.528016 8.252153 8.814284 39 H 9.033149 7.165599 6.900384 7.033044 7.137517 40 H 7.147331 5.020274 4.586437 4.572753 4.724572 41 H 4.480694 3.884816 2.719075 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040623 43 H 4.453680 5.044309 4.676125 5.091554 5.453683 44 H 2.650853 1.086822 2.180831 2.667079 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088581 48 H 5.812252 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743691 27 C 4.831656 7.194109 6.541545 10.561885 7.379019 28 C 6.074319 8.471408 7.885293 11.906749 8.755038 29 C 6.521302 8.908974 8.511964 12.922801 9.527378 30 C 5.825088 8.127477 7.909769 12.699388 9.051039 31 C 4.495732 6.774630 6.558644 11.440329 7.717162 32 H 7.043093 8.465483 7.693703 10.053695 7.990201 33 H 5.483046 7.204103 7.028727 11.452374 8.019250 34 H 2.498466 4.243898 3.233192 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821043 2.725005 2.720555 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665088 3.396883 39 H 6.158815 5.871965 4.619208 2.667281 3.396724 40 H 3.755354 4.025087 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832549 6.940995 42 H 7.578770 9.968737 9.584196 13.946315 10.596233 43 H 6.468237 8.672350 8.596872 13.568340 9.808872 44 H 3.049299 4.665480 4.602086 9.545816 5.747068 45 H 2.623373 3.921538 3.446820 7.860634 4.308938 46 H 2.745621 4.789294 4.146992 8.477250 5.020538 47 H 2.700053 4.528908 4.396532 9.376479 5.559689 48 H 3.427317 5.715041 5.377687 10.154598 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015266 7.911973 6.700166 27 C 8.711412 9.628432 9.393112 8.173893 7.079447 28 C 10.088294 11.010344 10.757913 9.520402 8.445703 29 C 10.817753 11.836882 11.713373 10.535983 9.383839 30 C 10.270421 11.383235 11.420370 10.341310 9.107810 31 C 8.912945 10.044791 10.136570 9.106836 7.846118 32 H 8.879315 9.442930 9.191036 8.330453 7.694303 33 H 8.969978 10.022663 10.224544 9.403444 8.276913 34 H 5.160741 6.037920 5.861531 4.729851 3.552057 35 H 6.797324 8.060481 8.379222 7.515492 6.143623 36 H 2.914982 4.237331 5.264307 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101415 8.733041 7.457233 6.460453 42 H 11.892832 12.903424 12.754392 11.557546 10.424645 43 H 10.976474 12.139617 12.262295 11.233668 9.970260 44 H 6.692563 7.867220 8.214284 7.467624 6.220837 45 H 5.283415 6.336354 6.570613 5.817261 4.652534 46 H 6.374903 7.348612 7.216845 6.058106 4.837729 47 H 6.758744 7.900341 8.039844 7.068829 5.767790 48 H 7.786845 8.873840 8.856169 7.736174 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176859 5.176477 5.772238 6.334909 6.329210 33 H 3.348083 4.237515 4.660454 4.382062 3.515018 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105489 37 H 8.309212 9.146090 10.504739 11.118304 10.448003 38 H 10.029803 10.650160 12.032736 12.826648 12.324529 39 H 8.139336 8.219550 9.518592 10.628909 10.574011 40 H 5.883830 6.142786 7.490309 8.483742 8.304206 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616191 4.721987 5.487679 5.324558 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331269 5.207682 0.000000 35 H 2.797023 7.017847 4.409609 3.507372 0.000000 36 H 7.756326 9.310278 8.046194 5.279223 5.197183 37 H 9.072853 9.301168 9.026129 5.700319 6.817855 38 H 10.971859 10.242472 10.818312 7.063388 8.931856 39 H 9.411380 8.364225 9.786903 4.994579 8.045872 40 H 7.099428 7.196776 7.761653 2.741991 5.591228 41 H 3.357700 5.078573 4.931270 3.150424 4.414838 42 H 3.376613 7.024972 5.155093 6.903201 5.941829 43 H 2.128704 7.013676 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559369 3.528065 2.456504 45 H 4.131972 4.665054 3.718579 2.379849 3.252112 46 H 4.351667 7.432436 6.365634 2.576276 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200022 7.616003 5.753000 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469164 0.000000 41 H 8.187346 8.843059 10.147168 7.398580 5.472368 42 H 10.990457 12.196719 13.897862 11.612055 9.505227 43 H 9.597240 11.068607 13.046735 11.520552 9.212948 44 H 5.528235 6.684838 8.665962 8.017238 5.814988 45 H 4.820991 5.454466 7.177310 6.353737 4.313739 46 H 5.806223 6.818428 8.372638 6.278719 3.955069 47 H 5.431139 6.955518 8.830819 7.476239 5.102168 48 H 6.719081 8.079682 9.865094 7.988506 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768567 0.000000 46 H 3.380584 6.440123 6.187561 4.648969 4.321501 47 H 4.729873 6.819839 6.074911 4.773850 4.900835 48 H 3.322963 5.107480 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245991254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847720483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000017 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2926 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2051 343. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 0.000001164 -0.000000181 2 9 0.000001239 0.000001533 0.000000529 3 9 0.000000558 0.000000448 0.000000232 4 8 0.000000002 -0.000000152 0.000000003 5 7 0.000001284 -0.000000289 0.000000719 6 7 0.000001095 -0.000000815 0.000000730 7 7 0.000002242 -0.000000539 0.000001269 8 7 -0.000000631 0.000000188 -0.000000470 9 7 -0.000002415 -0.000003022 -0.000001035 10 6 0.000001669 -0.000001045 0.000000871 11 6 0.000001799 -0.000000129 0.000001018 12 6 0.000000858 0.000000162 0.000000394 13 6 0.000000214 0.000000429 0.000000100 14 6 0.000000006 0.000001001 -0.000000128 15 6 -0.000000595 0.000001240 -0.000000383 16 6 -0.000000191 0.000000610 -0.000000184 17 6 -0.000000793 0.000000509 -0.000000374 18 6 -0.000000776 0.000000019 -0.000000441 19 6 -0.000001996 -0.000002575 -0.000000857 20 6 -0.000001077 -0.000000705 -0.000000477 21 6 -0.000001196 -0.000000918 -0.000000516 22 6 -0.000001460 -0.000001543 -0.000000752 23 6 -0.000001734 -0.000001941 -0.000000717 24 6 -0.000001643 -0.000001717 -0.000000594 25 6 -0.000001323 -0.000001068 -0.000000660 26 6 0.000000637 0.000000692 0.000000281 27 6 0.000000484 0.000000409 0.000000197 28 6 0.000000664 0.000000733 0.000000362 29 6 0.000001190 0.000001257 0.000000453 30 6 0.000001312 0.000001536 0.000000570 31 6 0.000000990 0.000001310 0.000000463 32 1 0.000001709 -0.000001575 0.000001065 33 1 0.000001953 0.000000550 0.000000993 34 1 -0.000000292 -0.000000287 -0.000000130 35 1 0.000000245 0.000001451 -0.000000001 36 1 -0.000000739 0.000000549 -0.000000445 37 1 -0.000001026 -0.000000595 -0.000000495 38 1 -0.000001583 -0.000001677 -0.000000701 39 1 -0.000001817 -0.000002022 -0.000000799 40 1 -0.000001258 -0.000000913 -0.000000617 41 1 0.000000112 0.000000033 0.000000054 42 1 0.000001333 0.000001468 0.000000585 43 1 0.000001644 0.000001965 0.000000712 44 1 0.000001014 0.000000662 0.000000499 45 1 0.000000627 -0.000000144 0.000000339 46 1 -0.000000861 0.000000757 -0.000000533 47 1 -0.000000848 0.000001572 -0.000000597 48 1 -0.000000394 0.000001427 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000001037 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 0.000000035 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= -2.32D-11 DEPred=-1.07D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00199 0.00266 0.00354 0.00693 Eigenvalues --- 0.00875 0.01148 0.01390 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02331 0.02337 0.02444 Eigenvalues --- 0.02515 0.02620 0.02786 0.03749 0.04627 Eigenvalues --- 0.04918 0.05017 0.05375 0.05516 0.05585 Eigenvalues --- 0.05705 0.06008 0.06442 0.06750 0.07237 Eigenvalues --- 0.07699 0.08293 0.08308 0.09551 0.12795 Eigenvalues --- 0.14787 0.15610 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16017 Eigenvalues --- 0.16030 0.16142 0.16215 0.16966 0.17283 Eigenvalues --- 0.19093 0.19587 0.21156 0.22047 0.22314 Eigenvalues --- 0.22875 0.23045 0.23152 0.23927 0.24347 Eigenvalues --- 0.24514 0.24671 0.24936 0.25009 0.25049 Eigenvalues --- 0.25701 0.25801 0.25959 0.26529 0.28075 Eigenvalues --- 0.29648 0.29907 0.30688 0.31231 0.32210 Eigenvalues --- 0.33674 0.34457 0.34756 0.34994 0.35045 Eigenvalues --- 0.35147 0.35190 0.35432 0.35868 0.35953 Eigenvalues --- 0.35994 0.36030 0.36035 0.36070 0.36196 Eigenvalues --- 0.36504 0.36527 0.36632 0.37222 0.38591 Eigenvalues --- 0.39239 0.40822 0.41962 0.42795 0.42978 Eigenvalues --- 0.43582 0.44316 0.46152 0.46450 0.47268 Eigenvalues --- 0.47370 0.47609 0.47996 0.48266 0.48402 Eigenvalues --- 0.48884 0.50153 0.51072 0.52199 0.52943 Eigenvalues --- 0.53206 0.53675 0.55067 0.56287 0.61199 Eigenvalues --- 0.64490 0.69014 1.29501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.28262195D-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= 1.71654416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -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 0.000270 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.568734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900806 8.090833 6.694008 2 9 0 -1.723567 11.016853 3.033707 3 9 0 2.311077 9.211219 -0.086313 4 8 0 1.182465 8.320945 4.470128 5 7 0 1.081540 11.278816 4.989412 6 7 0 2.355163 11.067789 5.378240 7 7 0 2.183469 13.004697 4.225260 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564429 4.011037 12.041786 10 6 0 2.971857 12.129510 4.897510 11 6 0 1.001236 12.430684 4.301018 12 6 0 0.044783 10.309817 5.235368 13 6 0 0.064243 9.133171 4.230340 14 6 0 -1.252296 8.309448 4.388236 15 6 0 -1.246143 7.079336 3.480128 16 6 0 -1.420547 7.885672 5.816486 17 6 0 -2.169514 7.368993 8.064571 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813725 4.524085 11.323214 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191075 6.311944 10.084730 22 6 0 0.701813 5.700175 10.942719 23 6 0 1.886973 5.155135 10.439307 24 6 0 2.163001 5.231921 9.071960 25 6 0 1.260687 5.843360 8.221582 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216688 9.193189 1.984999 28 6 0 1.305861 9.653684 0.684411 29 6 0 0.399077 10.549147 0.148835 30 6 0 -0.633364 11.001704 0.958259 31 6 0 -0.719154 10.539123 2.255744 32 1 0 4.028216 12.281030 5.043828 33 1 0 0.073650 12.798907 3.895195 34 1 0 1.028590 7.882514 5.322464 35 1 0 -2.084134 8.959731 4.117384 36 1 0 -2.727626 7.220847 8.972577 37 1 0 -1.093680 6.747406 10.489818 38 1 0 0.493873 5.647032 12.001422 39 1 0 3.079498 4.811010 8.684761 40 1 0 1.467175 5.898164 7.163158 41 1 0 1.944551 8.498195 2.371680 42 1 0 0.505967 10.884643 -0.871749 43 1 0 -1.366770 11.708207 0.598874 44 1 0 -0.910044 10.827570 5.197707 45 1 0 0.190140 9.913116 6.237514 46 1 0 -0.388030 6.452611 3.714417 47 1 0 -2.155323 6.497330 3.620380 48 1 0 -1.183277 7.378036 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831697 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378473 3.429582 5.616912 3.004803 0.000000 6 N 6.182129 4.704834 5.771493 3.121704 1.348271 7 N 7.489368 4.542714 5.744251 4.795779 2.185598 8 N 2.551627 5.223431 7.404595 2.810608 4.514168 9 N 9.329669 12.577354 13.255322 9.032113 10.426952 10 C 7.350271 5.172888 5.813049 4.229627 2.074951 11 C 6.307665 3.321075 5.597259 4.117207 1.344296 12 C 3.965857 2.911060 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790718 2.436165 3.824311 15 C 3.753673 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199997 7.108103 2.962737 4.296268 17 C 1.712975 6.230197 9.481899 5.006196 5.942447 18 C 2.538971 6.267996 8.774574 4.116117 5.455305 19 C 8.173561 11.465556 12.345006 8.002621 9.420398 20 C 3.976234 7.543410 9.508923 4.793167 6.229237 21 C 4.690851 8.614037 10.868150 6.119351 7.228530 22 C 6.061819 9.833718 11.685748 6.999565 8.167454 23 C 6.750438 10.111313 11.288063 6.793364 8.237084 24 C 6.282529 9.221245 9.986526 5.628533 7.375751 25 C 4.970175 7.911059 9.025902 4.496438 6.326389 26 C 5.198975 2.365698 3.614112 2.345787 2.878111 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015354 4.606995 29 C 7.731224 3.612043 2.345440 4.924647 4.942606 30 C 6.820065 2.344409 3.600930 4.776706 4.389519 31 C 5.518326 1.357313 4.053500 3.666055 3.355977 32 H 8.263909 6.222679 6.220181 4.910163 3.112923 33 H 6.232713 2.673550 5.807753 4.648888 2.126930 34 H 4.167095 4.757821 5.715339 0.970761 3.413004 35 H 2.839178 2.352896 6.087051 3.347109 4.019961 36 H 2.445146 7.119549 10.555264 6.063916 6.844156 37 H 4.413465 8.615018 11.380567 6.625220 7.451157 38 H 6.757562 10.685127 12.732596 8.021494 9.012804 39 H 7.105235 9.670385 9.842970 5.803578 7.712325 40 H 4.909904 7.309869 8.015194 3.633640 5.815953 41 H 6.505839 4.498556 2.585435 2.239570 3.915247 42 H 8.755122 4.498987 2.583733 5.963710 5.902530 43 H 7.251850 2.556107 4.497887 5.740970 5.045336 44 H 3.700240 2.319600 6.396021 3.345315 2.052662 45 H 3.617050 3.891644 6.706849 2.577474 2.053653 46 H 4.227975 4.804095 5.416701 2.555039 5.203605 47 H 3.541495 4.577848 6.407300 3.897239 5.934151 48 H 4.647009 3.727064 4.682898 3.259814 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675346 0.000000 9 N 9.780742 11.995460 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830578 0.000000 11 C 2.202501 1.316399 5.756762 11.720917 2.080831 12 C 2.435731 3.585620 3.288207 9.919167 3.463119 13 C 3.210722 4.413600 2.959804 9.975282 4.228166 14 C 4.647829 5.820344 2.465272 10.012692 5.718016 15 C 5.699122 6.886753 3.135672 10.288734 6.730881 16 C 4.957208 6.459516 1.300712 8.866631 6.176398 17 C 6.431964 8.090113 2.300827 7.744172 7.689375 18 C 5.708342 7.603126 1.376160 6.844832 7.014874 19 C 8.852855 11.076956 6.466732 1.158931 9.957768 20 C 6.183373 8.269083 2.455417 5.378752 7.478782 21 C 7.159081 9.206780 3.726278 4.819548 8.411627 22 C 7.906217 10.033724 4.865293 3.500814 9.112299 23 C 7.796992 10.015884 5.071485 2.586650 8.973873 24 C 6.909258 9.160075 4.230314 3.503487 8.102902 25 C 6.047902 8.252688 2.851616 4.822716 7.313907 26 C 3.660006 4.168028 4.416992 11.331577 4.287130 27 C 4.040338 4.525597 5.179527 11.554460 4.492807 28 C 5.013258 4.953493 6.521647 12.881404 5.162893 29 C 5.607311 5.082423 7.185223 13.935875 5.627314 30 C 5.335905 4.756029 6.661273 13.759922 5.457770 31 C 4.413716 4.287571 5.338179 12.519249 4.809555 32 H 2.093536 2.144024 6.855697 10.843399 1.077154 33 H 3.225135 2.145373 6.092403 12.481151 3.138843 34 H 3.450924 5.364174 1.995168 8.158927 4.689760 35 H 5.073561 5.880971 3.315367 10.917508 6.018234 36 H 7.317989 8.950352 3.339809 7.701485 8.554838 37 H 7.529174 9.441298 4.069142 5.620880 8.761824 38 H 8.758741 10.837835 5.823077 3.479428 9.931188 39 H 7.113721 9.371581 4.865501 3.484929 8.241074 40 H 5.540711 7.723156 2.495551 5.635666 6.799037 41 H 3.976282 4.878667 4.934906 10.782835 4.541103 42 H 6.520386 5.769587 8.253938 14.945234 6.396456 43 H 6.091408 5.237915 7.413480 14.645934 6.122046 44 H 3.279005 3.905811 3.767046 10.645536 4.105402 45 H 2.599797 4.192899 2.687512 8.939235 3.800784 46 H 5.620790 7.057152 2.928855 9.535633 6.701920 47 H 6.657601 7.844541 3.443116 10.479374 7.722726 48 H 5.898797 6.796932 4.135821 11.232196 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059653 4.642839 4.775283 3.903996 4.685471 18 C 6.701336 4.261540 4.243361 3.657517 4.328801 19 C 10.728963 8.843280 8.894503 8.885686 9.193793 20 C 7.539322 5.241579 5.256564 4.914257 5.440711 21 C 8.503641 6.289272 6.503722 6.129132 6.732223 22 C 9.460528 7.365755 7.566240 7.320389 7.834978 23 C 9.560164 7.552841 7.595946 7.511335 7.870777 24 C 8.713999 6.707557 6.562456 6.562979 6.804689 25 C 7.670135 5.508642 5.308893 5.204922 5.503927 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986444 3.631132 2.524537 3.557026 3.573419 28 C 4.569942 4.767812 3.792909 4.697814 4.577775 29 C 4.598195 5.104470 4.333103 5.071075 5.083685 30 C 3.985967 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084532 2.547438 3.131009 3.707690 32 H 3.120380 4.448607 5.126779 6.639810 7.571106 33 H 1.077356 2.827095 3.681037 4.707066 5.884525 34 H 4.661539 2.620546 1.920115 2.501498 3.035409 35 H 4.647660 2.757700 2.158324 1.090038 2.155043 36 H 7.929077 5.585223 5.825833 4.937391 5.690502 37 H 8.659652 6.449506 6.798069 6.300352 7.019201 38 H 10.274802 8.229383 8.528040 8.252161 8.814284 39 H 9.033040 7.165521 6.900341 7.033039 7.137554 40 H 7.147220 5.020185 4.586383 4.572746 4.724613 41 H 4.480698 3.884816 2.719074 3.784436 3.663652 42 H 5.421536 6.151422 5.412401 6.114782 6.040620 43 H 4.453683 5.044308 4.676126 5.091555 5.453680 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157062 2.841162 4.206709 46 H 6.165347 4.168771 2.766970 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277345 6.743691 27 C 4.831656 7.194113 6.541547 10.561880 7.379019 28 C 6.074319 8.471412 7.885295 11.906745 8.755039 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127486 7.909772 12.699380 9.051039 31 C 4.495735 6.774640 6.558648 11.440320 7.717162 32 H 7.043095 8.465510 7.693707 10.053649 7.990192 33 H 5.483052 7.204127 7.028732 11.452342 8.019244 34 H 2.498467 4.243904 3.233195 7.104558 3.827134 35 H 2.116813 4.256528 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832546 6.940996 42 H 7.578771 9.968742 9.584199 13.946310 10.596233 43 H 6.468240 8.672359 8.596875 13.568331 9.808872 44 H 3.049305 4.665504 4.602092 9.545795 5.747064 45 H 2.623377 3.921565 3.446826 7.860610 4.308932 46 H 2.745623 4.789289 4.147000 8.477278 5.020555 47 H 2.700050 4.528889 4.396532 9.376502 5.559697 48 H 3.427317 5.715032 5.377691 10.154620 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012210 9.055106 9.015261 7.911948 6.700141 27 C 8.711430 9.628447 9.393109 8.173871 7.079425 28 C 10.088313 11.010359 10.757910 9.520382 8.445682 29 C 10.817772 11.836896 11.713369 10.535961 9.383818 30 C 10.270440 11.383249 11.420365 10.341286 9.107788 31 C 8.912965 10.044805 10.136564 9.106811 7.846093 32 H 8.879364 9.442962 9.191001 8.330355 7.694214 33 H 8.970012 10.022683 10.224519 9.403381 8.276854 34 H 5.160761 6.037934 5.861527 4.729826 3.552028 35 H 6.797328 8.060484 8.379222 7.515487 6.143617 36 H 2.914975 4.237329 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296489 9.101430 8.733039 7.457213 6.460431 42 H 11.892850 12.903438 12.754389 11.557525 10.424625 43 H 10.976492 12.139630 12.262288 11.233644 9.970237 44 H 6.692592 7.867238 8.214268 7.467579 6.220791 45 H 5.283449 6.336374 6.570593 5.817203 4.652474 46 H 6.374910 7.348623 7.216871 6.058144 4.837767 47 H 6.758733 7.900337 8.039864 7.068869 5.767829 48 H 7.786849 8.873849 8.856188 7.736202 6.466019 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176856 5.176474 5.772234 6.334905 6.329207 33 H 3.348089 4.237522 4.660462 4.382070 3.515025 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706001 3.936622 4.874314 4.943881 4.031682 36 H 7.235675 8.262808 9.533174 9.935405 9.105498 37 H 8.309250 9.146126 10.504774 11.118341 10.448041 38 H 10.029828 10.650184 12.032761 12.826673 12.324554 39 H 8.139295 8.219512 9.518555 10.628872 10.573971 40 H 5.883783 6.142741 7.490268 8.483702 8.304165 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359483 3.616182 4.721977 5.487669 5.324551 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042593 3.799993 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331260 5.207680 0.000000 35 H 2.797026 7.017845 4.409612 3.507373 0.000000 36 H 7.756337 9.310313 8.046223 5.279231 5.197182 37 H 9.072892 9.301271 9.026205 5.700355 6.817867 38 H 10.971884 10.242540 10.818356 7.063411 8.931862 39 H 9.411339 8.364070 9.786806 4.994538 8.045863 40 H 7.099384 7.196629 7.761556 2.741926 5.591219 41 H 3.357700 5.078570 4.931277 3.150425 4.414838 42 H 3.376614 7.024968 5.155101 6.903201 5.941831 43 H 2.128704 7.013673 3.759012 6.533451 4.522018 44 H 2.962227 5.150014 2.559368 3.528062 2.456503 45 H 4.131972 4.665054 3.718577 2.379844 3.252110 46 H 4.351661 7.432431 6.365634 2.576286 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200018 7.616002 5.753003 3.671873 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843092 10.147193 7.398543 5.472322 42 H 10.990463 12.196754 13.897886 11.612018 9.505189 43 H 9.597251 11.068645 13.046760 11.520512 9.212908 44 H 5.528263 6.684901 8.665996 8.017169 5.814913 45 H 4.821021 5.454540 7.177351 6.353652 4.313638 46 H 5.806215 6.818424 8.372644 6.278768 3.955125 47 H 5.431115 6.955488 8.830805 7.476295 5.102232 48 H 6.719069 8.079679 9.865098 7.988542 5.618513 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768567 0.000000 46 H 3.380575 6.440113 6.187554 4.648969 4.321504 47 H 4.729871 6.819839 6.074912 4.773852 4.900835 48 H 3.322967 5.107477 4.707065 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245498142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847227418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000015 -0.000015 0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2007 995. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 0.000001237 -0.000000269 2 9 0.000001243 0.000001512 0.000000548 3 9 0.000000548 0.000000449 0.000000235 4 8 0.000000006 -0.000000172 0.000000060 5 7 0.000001112 -0.000000068 0.000000641 6 7 0.000001324 -0.000000955 0.000000762 7 7 0.000001945 -0.000000591 0.000001130 8 7 -0.000000616 0.000000064 -0.000000210 9 7 -0.000002290 -0.000003075 -0.000000945 10 6 0.000001713 -0.000001046 0.000001026 11 6 0.000001786 -0.000000058 0.000000955 12 6 0.000000780 0.000000086 0.000000396 13 6 0.000000294 0.000000561 0.000000146 14 6 0.000000049 0.000000979 -0.000000109 15 6 -0.000000586 0.000001194 -0.000000404 16 6 -0.000000464 0.000000720 -0.000000254 17 6 -0.000000478 0.000000461 -0.000000433 18 6 -0.000000757 -0.000000050 -0.000000319 19 6 -0.000002064 -0.000002631 -0.000000860 20 6 -0.000001120 -0.000000632 -0.000000606 21 6 -0.000001159 -0.000000887 -0.000000633 22 6 -0.000001524 -0.000001463 -0.000000690 23 6 -0.000001758 -0.000001872 -0.000000774 24 6 -0.000001738 -0.000001673 -0.000000829 25 6 -0.000001341 -0.000001139 -0.000000541 26 6 0.000000617 0.000000710 0.000000212 27 6 0.000000452 0.000000420 0.000000226 28 6 0.000000631 0.000000788 0.000000298 29 6 0.000001193 0.000001240 0.000000488 30 6 0.000001324 0.000001507 0.000000610 31 6 0.000001044 0.000001284 0.000000413 32 1 0.000001770 -0.000001575 0.000001079 33 1 0.000002103 0.000000497 0.000001056 34 1 -0.000000283 -0.000000295 -0.000000155 35 1 0.000000225 0.000001446 -0.000000001 36 1 -0.000000735 0.000000516 -0.000000429 37 1 -0.000001026 -0.000000543 -0.000000478 38 1 -0.000001567 -0.000001659 -0.000000685 39 1 -0.000001827 -0.000002056 -0.000000780 40 1 -0.000001273 -0.000000950 -0.000000585 41 1 0.000000108 0.000000045 0.000000067 42 1 0.000001338 0.000001462 0.000000596 43 1 0.000001640 0.000001962 0.000000712 44 1 0.000001074 0.000000633 0.000000501 45 1 0.000000623 -0.000000136 0.000000319 46 1 -0.000000879 0.000000762 -0.000000543 47 1 -0.000000853 0.000001579 -0.000000595 48 1 -0.000000375 0.000001413 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000042 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= 1.05D-11 DEPred=-1.57D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00169 0.00254 0.00259 0.00369 0.00688 Eigenvalues --- 0.00867 0.01145 0.01386 0.01700 0.01741 Eigenvalues --- 0.01829 0.01868 0.01958 0.02114 0.02126 Eigenvalues --- 0.02183 0.02193 0.02223 0.02232 0.02242 Eigenvalues --- 0.02246 0.02256 0.02270 0.02282 0.02296 Eigenvalues --- 0.02313 0.02318 0.02329 0.02337 0.02444 Eigenvalues --- 0.02515 0.02620 0.02783 0.03749 0.04628 Eigenvalues --- 0.04852 0.05011 0.05366 0.05507 0.05580 Eigenvalues --- 0.05705 0.06005 0.06438 0.06753 0.07125 Eigenvalues --- 0.07714 0.08292 0.08306 0.09542 0.12788 Eigenvalues --- 0.14707 0.15588 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16017 Eigenvalues --- 0.16030 0.16142 0.16214 0.16960 0.17280 Eigenvalues --- 0.19081 0.19583 0.21052 0.22047 0.22313 Eigenvalues --- 0.22881 0.23041 0.23161 0.23877 0.24341 Eigenvalues --- 0.24495 0.24672 0.24935 0.25009 0.25051 Eigenvalues --- 0.25701 0.25794 0.25957 0.26530 0.28053 Eigenvalues --- 0.29645 0.29887 0.30685 0.31233 0.32208 Eigenvalues --- 0.33672 0.34411 0.34755 0.34992 0.35043 Eigenvalues --- 0.35146 0.35190 0.35433 0.35867 0.35953 Eigenvalues --- 0.35994 0.36028 0.36036 0.36067 0.36195 Eigenvalues --- 0.36504 0.36529 0.36625 0.37230 0.38551 Eigenvalues --- 0.39242 0.40802 0.41955 0.42793 0.42984 Eigenvalues --- 0.43577 0.44308 0.46152 0.46430 0.47265 Eigenvalues --- 0.47290 0.47604 0.47997 0.48273 0.48406 Eigenvalues --- 0.48888 0.50149 0.51049 0.52181 0.52946 Eigenvalues --- 0.53209 0.53674 0.55061 0.56268 0.61184 Eigenvalues --- 0.64447 0.68918 1.29448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.63751595D-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= 1.68921126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 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-0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.138460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900788 8.090863 6.694016 2 9 0 -1.723579 11.016835 3.033696 3 9 0 2.311099 9.211239 -0.086302 4 8 0 1.182474 8.320961 4.470136 5 7 0 1.081518 11.278832 4.989415 6 7 0 2.355139 11.067820 5.378256 7 7 0 2.183435 13.004719 4.225261 8 7 0 -0.474353 7.323284 6.509524 9 7 0 3.564410 4.010988 12.041774 10 6 0 2.971827 12.129545 4.897525 11 6 0 1.001207 12.430693 4.301012 12 6 0 0.044769 10.309823 5.235366 13 6 0 0.064246 9.133175 4.230340 14 6 0 -1.252286 8.309439 4.388233 15 6 0 -1.246115 7.079322 3.480131 16 6 0 -1.420540 7.885670 5.816484 17 6 0 -2.169497 7.369023 8.064580 18 6 0 -0.874052 7.026980 7.792591 19 6 0 2.813711 4.524046 11.323204 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191037 6.312005 10.084739 22 6 0 0.701845 5.700223 10.942725 23 6 0 1.886965 5.155109 10.439300 24 6 0 2.162960 5.231834 9.071943 25 6 0 1.260653 5.843285 8.221567 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216701 9.193201 1.985005 28 6 0 1.305874 9.653694 0.684416 29 6 0 0.399083 10.549146 0.148834 30 6 0 -0.633366 11.001694 0.958253 31 6 0 -0.719157 10.539114 2.255738 32 1 0 4.028182 12.281078 5.043852 33 1 0 0.073622 12.798905 3.895178 34 1 0 1.028597 7.882524 5.322469 35 1 0 -2.084129 8.959712 4.117372 36 1 0 -2.727604 7.220889 8.972590 37 1 0 -1.093610 6.747528 10.489834 38 1 0 0.493932 5.647130 12.001436 39 1 0 3.079427 4.810865 8.684735 40 1 0 1.467114 5.898043 7.163136 41 1 0 1.944570 8.498217 2.371691 42 1 0 0.505975 10.884641 -0.871750 43 1 0 -1.366778 11.708187 0.598863 44 1 0 -0.910064 10.827566 5.197700 45 1 0 0.190125 9.913124 6.237514 46 1 0 -0.388000 6.452605 3.714433 47 1 0 -2.155292 6.497311 3.620376 48 1 0 -1.183239 7.378018 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378436 3.429584 5.616913 3.004803 0.000000 6 N 6.182093 4.704838 5.771501 3.121708 1.348271 7 N 7.489330 4.542716 5.744246 4.795776 2.185598 8 N 2.551627 5.223434 7.404596 2.810612 4.514180 9 N 9.329667 12.577368 13.255324 9.032120 10.426988 10 C 7.350234 5.172892 5.813055 4.229628 2.074951 11 C 6.307628 3.321076 5.597252 4.117203 1.344296 12 C 3.965823 2.911061 5.887554 2.415682 1.440250 13 C 3.993437 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063801 5.790719 2.436165 3.824311 15 C 3.753693 3.991401 5.469761 2.901693 5.033060 16 C 1.733004 4.199992 7.108104 2.962737 4.296263 17 C 1.712975 6.230182 9.481897 5.006189 5.942419 18 C 2.538971 6.267992 8.774573 4.116114 5.455299 19 C 8.173559 11.465569 12.345008 8.002627 9.420431 20 C 3.976234 7.543411 9.508922 4.793166 6.229244 21 C 4.690851 8.614019 10.868133 6.119330 7.228492 22 C 6.061819 9.833707 11.685733 6.999548 8.167431 23 C 6.750436 10.111322 11.288064 6.793368 8.237110 24 C 6.282526 9.221272 9.986544 5.628560 7.375822 25 C 4.970172 7.911085 9.025920 4.496468 6.326457 26 C 5.198964 2.365698 3.614112 2.345787 2.878112 27 C 6.351665 3.615334 2.342722 2.633980 3.659864 28 C 7.500249 4.068765 1.341734 4.015355 4.606997 29 C 7.731216 3.612043 2.345440 4.924648 4.942608 30 C 6.820052 2.344409 3.600930 4.776706 4.389521 31 C 5.518311 1.357313 4.053500 3.666056 3.355980 32 H 8.263872 6.222684 6.220190 4.910166 3.112923 33 H 6.232677 2.673547 5.807739 4.648882 2.126929 34 H 4.167087 4.757821 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119532 10.555262 6.063907 6.844122 37 H 4.413466 8.614978 11.380535 6.625181 7.451075 38 H 6.757563 10.685104 12.732572 8.021468 9.012756 39 H 7.105232 9.670428 9.843003 5.803624 7.712433 40 H 4.909898 7.309913 8.015231 3.633704 5.816067 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902532 43 H 7.251835 2.556107 4.497887 5.740971 5.045339 44 H 3.700201 2.319600 6.396021 3.345315 2.052662 45 H 3.617012 3.891644 6.706849 2.577473 2.053653 46 H 4.227991 4.804099 5.416713 2.555041 5.203607 47 H 3.541529 4.577845 6.407302 3.897240 5.934151 48 H 4.647029 3.727070 4.682896 3.259807 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675357 0.000000 9 N 9.780782 11.995506 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830624 0.000000 11 C 2.202501 1.316399 5.756772 11.720957 2.080831 12 C 2.435732 3.585620 3.288218 9.919192 3.463119 13 C 3.210725 4.413597 2.959809 9.975292 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699125 6.886752 3.135659 10.288710 6.730883 16 C 4.957204 6.459511 1.300712 8.866630 6.176393 17 C 6.431934 8.090084 2.300827 7.744170 7.689344 18 C 5.708334 7.603120 1.376160 6.844831 7.014867 19 C 8.852891 11.076997 6.466732 1.158931 9.957809 20 C 6.183379 8.269090 2.455416 5.378751 7.478789 21 C 7.159034 9.206738 3.726274 4.819549 8.411579 22 C 7.906187 10.033698 4.865289 3.500815 9.112268 23 C 7.797019 10.015915 5.071484 2.586650 8.973904 24 C 6.909341 9.160158 4.230317 3.503487 8.102990 25 C 6.047982 8.252764 2.851620 4.822716 7.313989 26 C 3.660012 4.168026 4.416995 11.331586 4.287134 27 C 4.040345 4.525592 5.179529 11.554465 4.492811 28 C 5.013266 4.953489 6.521648 12.881409 5.162898 29 C 5.607319 5.082421 7.185224 13.935882 5.627320 30 C 5.335913 4.756030 6.661275 13.759932 5.457777 31 C 4.413722 4.287571 5.338182 12.519260 4.809560 32 H 2.093536 2.144024 6.855708 10.843449 1.077154 33 H 3.225135 2.145373 6.092413 12.481190 3.138843 34 H 3.450933 5.364178 1.995171 8.158934 4.689766 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317951 8.950315 3.339809 7.701480 8.554798 37 H 7.529079 9.441205 4.069133 5.620882 8.761724 38 H 8.758681 10.837778 5.823072 3.479429 9.931124 39 H 7.113852 9.371710 4.865506 3.484928 8.241214 40 H 5.540847 7.723281 2.495559 5.635666 6.799174 41 H 3.976288 4.878662 4.934907 10.782838 4.541106 42 H 6.520394 5.769586 8.253939 14.945241 6.396464 43 H 6.091415 5.237917 7.413482 14.645945 6.122053 44 H 3.279005 3.905812 3.767056 10.645562 4.105402 45 H 2.599795 4.192899 2.687525 8.939264 3.800783 46 H 5.620795 7.057154 2.928835 9.535599 6.701924 47 H 6.657604 7.844539 3.443104 10.479348 7.722727 48 H 5.898798 6.796930 4.135808 11.232169 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059626 4.642814 4.775273 3.903996 4.685481 18 C 6.701331 4.261535 4.243358 3.657515 4.328797 19 C 10.728999 8.843304 8.894512 8.885683 9.193771 20 C 7.539330 5.241585 5.256565 4.914255 5.440700 21 C 8.503604 6.289242 6.503703 6.129125 6.732221 22 C 9.460507 7.365738 7.566227 7.320383 7.834971 23 C 9.560192 7.552860 7.595953 7.511333 7.870757 24 C 8.714071 6.707610 6.562483 6.562980 6.804658 25 C 7.670203 5.508695 5.308922 5.204924 5.503897 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986437 3.631132 2.524537 3.557027 3.573422 28 C 4.569936 4.767812 3.792909 4.697815 4.577779 29 C 4.598190 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832046 4.404095 4.703225 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639812 7.571109 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661542 2.620551 1.920116 2.501496 3.035400 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585195 5.825821 4.937392 5.690515 37 H 8.659570 6.449441 6.798030 6.300340 7.019208 38 H 10.274755 8.229347 8.528017 8.252153 8.814282 39 H 9.033151 7.165600 6.900385 7.033043 7.137515 40 H 7.147331 5.020275 4.586437 4.572752 4.724569 41 H 4.480690 3.884816 2.719075 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040624 43 H 4.453682 5.044309 4.676125 5.091554 5.453683 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165348 4.168771 2.766973 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803391 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743692 27 C 4.831656 7.194108 6.541545 10.561885 7.379019 28 C 6.074319 8.471407 7.885293 11.906749 8.755039 29 C 6.521302 8.908974 8.511964 12.922801 9.527378 30 C 5.825088 8.127476 7.909769 12.699389 9.051040 31 C 4.495732 6.774629 6.558644 11.440330 7.717162 32 H 7.043091 8.465478 7.693699 10.053693 7.990198 33 H 5.483047 7.204103 7.028728 11.452377 8.019252 34 H 2.498466 4.243897 3.233192 7.104564 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725005 2.720555 4.572257 2.154459 38 H 6.850540 5.055453 4.635703 2.665087 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583378 2.142896 41 H 4.854459 7.114043 6.284530 9.832549 6.940995 42 H 7.578769 9.968736 9.584196 13.946316 10.596233 43 H 6.468237 8.672349 8.596872 13.568341 9.808873 44 H 3.049299 4.665478 4.602087 9.545819 5.747070 45 H 2.623371 3.921535 3.446820 7.860637 4.308939 46 H 2.745620 4.789294 4.146990 8.477246 5.020535 47 H 2.700054 4.528911 4.396533 9.376477 5.559688 48 H 3.427317 5.715042 5.377686 10.154595 6.478356 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015267 7.911973 6.700166 27 C 8.711412 9.628433 9.393112 8.173893 7.079447 28 C 10.088295 11.010344 10.757913 9.520402 8.445703 29 C 10.817754 11.836882 11.713373 10.535983 9.383839 30 C 10.270422 11.383236 11.420371 10.341310 9.107811 31 C 8.912946 10.044792 10.136571 9.106837 7.846118 32 H 8.879312 9.442927 9.191034 8.330451 7.694301 33 H 8.969981 10.022667 10.224547 9.403446 8.276915 34 H 5.160741 6.037920 5.861531 4.729851 3.552058 35 H 6.797324 8.060482 8.379223 7.515492 6.143623 36 H 2.914982 4.237331 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101415 8.733041 7.457233 6.460453 42 H 11.892832 12.903425 12.754392 11.557546 10.424645 43 H 10.976474 12.139618 12.262295 11.233668 9.970260 44 H 6.692565 7.867223 8.214287 7.467627 6.220838 45 H 5.283416 6.336356 6.570615 5.817263 4.652535 46 H 6.374901 7.348609 7.216842 6.058102 4.837725 47 H 6.758744 7.900340 8.039843 7.068828 5.767789 48 H 7.786843 8.873838 8.856166 7.736171 6.465990 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772242 6.334915 6.329216 33 H 3.348080 4.237510 4.660449 4.382058 3.515015 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262803 9.533169 9.935398 9.105488 37 H 8.309213 9.146091 10.504740 11.118305 10.448004 38 H 10.029804 10.650160 12.032736 12.826649 12.324530 39 H 8.139336 8.219550 9.518592 10.628909 10.574011 40 H 5.883830 6.142786 7.490309 8.483742 8.304206 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359491 3.616193 4.721989 5.487681 5.324560 47 H 3.997924 4.616557 5.528317 5.915556 5.449093 48 H 2.664474 3.042591 3.799992 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797023 7.017848 4.409610 3.507372 0.000000 36 H 7.756325 9.310271 8.046194 5.279223 5.197183 37 H 9.072854 9.301164 9.026133 5.700320 6.817856 38 H 10.971860 10.242469 10.818316 7.063388 8.931857 39 H 9.411381 8.364224 9.786904 4.994579 8.045872 40 H 7.099428 7.196775 7.761653 2.741991 5.591228 41 H 3.357700 5.078575 4.931265 3.150424 4.414838 42 H 3.376614 7.024979 5.155089 6.903201 5.941828 43 H 2.128704 7.013682 3.759004 6.533451 4.522014 44 H 2.962227 5.150014 2.559371 3.528065 2.456505 45 H 4.131972 4.665052 3.718580 2.379849 3.252112 46 H 4.351668 7.432437 6.365633 2.576275 3.053653 47 H 4.501210 8.585662 6.689817 3.866922 2.513063 48 H 3.200022 7.616003 5.752998 3.671860 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843059 10.147169 7.398580 5.472368 42 H 10.990457 12.196720 13.897862 11.612055 9.505227 43 H 9.597239 11.068608 13.046736 11.520552 9.212948 44 H 5.528233 6.684840 8.665964 8.017240 5.814990 45 H 4.820987 5.454467 7.177312 6.353740 4.313740 46 H 5.806223 6.818426 8.372635 6.278715 3.955065 47 H 5.431141 6.955518 8.830819 7.476237 5.102166 48 H 6.719082 8.079682 9.865092 7.988503 5.618473 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380586 6.440125 6.187562 4.648969 4.321500 47 H 4.729874 6.819839 6.074910 4.773851 4.900834 48 H 3.322962 5.107480 4.707071 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246161202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847890422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000011 0.000016 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2606 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 0.000001151 -0.000000186 2 9 0.000001217 0.000001548 0.000000530 3 9 0.000000509 0.000000465 0.000000270 4 8 -0.000000037 -0.000000120 -0.000000020 5 7 0.000001340 -0.000000473 0.000000759 6 7 0.000000992 -0.000000747 0.000000733 7 7 0.000002280 -0.000000491 0.000001313 8 7 -0.000000586 0.000000172 -0.000000467 9 7 -0.000002400 -0.000003052 -0.000001027 10 6 0.000001662 -0.000001057 0.000000793 11 6 0.000001841 -0.000000077 0.000001018 12 6 0.000000902 0.000000282 0.000000413 13 6 0.000000261 0.000000314 0.000000135 14 6 -0.000000025 0.000001040 -0.000000118 15 6 -0.000000618 0.000001211 -0.000000413 16 6 -0.000000220 0.000000627 -0.000000158 17 6 -0.000000807 0.000000509 -0.000000351 18 6 -0.000000775 0.000000050 -0.000000516 19 6 -0.000002023 -0.000002514 -0.000000867 20 6 -0.000001086 -0.000000708 -0.000000458 21 6 -0.000001213 -0.000000915 -0.000000470 22 6 -0.000001514 -0.000001527 -0.000000724 23 6 -0.000001695 -0.000001984 -0.000000710 24 6 -0.000001620 -0.000001722 -0.000000626 25 6 -0.000001297 -0.000001071 -0.000000696 26 6 0.000000635 0.000000704 0.000000291 27 6 0.000000458 0.000000426 0.000000207 28 6 0.000000765 0.000000695 0.000000280 29 6 0.000001148 0.000001270 0.000000489 30 6 0.000001301 0.000001555 0.000000559 31 6 0.000001032 0.000001288 0.000000441 32 1 0.000001694 -0.000001585 0.000001062 33 1 0.000001922 0.000000542 0.000000987 34 1 -0.000000285 -0.000000293 -0.000000127 35 1 0.000000259 0.000001433 0.000000003 36 1 -0.000000743 0.000000546 -0.000000454 37 1 -0.000001014 -0.000000605 -0.000000501 38 1 -0.000001591 -0.000001681 -0.000000697 39 1 -0.000001807 -0.000002020 -0.000000808 40 1 -0.000001256 -0.000000912 -0.000000606 41 1 0.000000111 0.000000020 0.000000065 42 1 0.000001337 0.000001470 0.000000577 43 1 0.000001650 0.000001965 0.000000709 44 1 0.000001024 0.000000644 0.000000505 45 1 0.000000597 -0.000000140 0.000000337 46 1 -0.000000851 0.000000755 -0.000000529 47 1 -0.000000830 0.000001582 -0.000000596 48 1 -0.000000403 0.000001429 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000001037 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 0.000000043 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= 1.36D-11 DEPred=-2.14D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.84472063D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51039 0.48961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64230 -0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 -0.00000 0.00000 0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 -0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 -0.00000 0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 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-0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.681867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090849 6.694013 2 9 0 -1.723573 11.016844 3.033701 3 9 0 2.311088 9.211228 -0.086307 4 8 0 1.182470 8.320954 4.470133 5 7 0 1.081529 11.278825 4.989413 6 7 0 2.355150 11.067806 5.378249 7 7 0 2.183451 13.004708 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564419 4.011011 12.041779 10 6 0 2.971841 12.129529 4.897518 11 6 0 1.001221 12.430689 4.301014 12 6 0 0.044776 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246128 7.079329 3.480130 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169506 7.369009 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813718 4.524064 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191056 6.311974 10.084734 22 6 0 0.701829 5.700198 10.942722 23 6 0 1.886969 5.155121 10.439303 24 6 0 2.162980 5.231877 9.071951 25 6 0 1.260670 5.843323 8.221574 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216695 9.193195 1.985002 28 6 0 1.305868 9.653688 0.684414 29 6 0 0.399080 10.549145 0.148835 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719155 10.539119 2.255741 32 1 0 4.028198 12.281056 5.043840 33 1 0 0.073636 12.798906 3.895185 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084131 8.959722 4.117378 36 1 0 -2.727615 7.220869 8.972584 37 1 0 -1.093645 6.747466 10.489827 38 1 0 0.493902 5.647079 12.001429 39 1 0 3.079462 4.810937 8.684748 40 1 0 1.467144 5.898104 7.163147 41 1 0 1.944560 8.498206 2.371686 42 1 0 0.505971 10.884641 -0.871750 43 1 0 -1.366774 11.708196 0.598868 44 1 0 -0.910055 10.827568 5.197703 45 1 0 0.190133 9.913121 6.237514 46 1 0 -0.388014 6.452609 3.714426 47 1 0 -2.155307 6.497320 3.620379 48 1 0 -1.183257 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378453 3.429583 5.616913 3.004803 0.000000 6 N 6.182110 4.704836 5.771499 3.121706 1.348271 7 N 7.489348 4.542714 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577362 13.255322 9.032116 10.426971 10 C 7.350252 5.172890 5.813053 4.229627 2.074951 11 C 6.307645 3.321075 5.597255 4.117204 1.344296 12 C 3.965839 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991401 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006192 5.942433 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465563 12.345006 8.002624 9.420416 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614029 10.868141 6.119341 7.228512 22 C 6.061819 9.833713 11.685740 6.999556 8.167444 23 C 6.750437 10.111318 11.288062 6.793365 8.237098 24 C 6.282527 9.221258 9.986534 5.628546 7.375787 25 C 4.970173 7.911072 9.025910 4.496452 6.326424 26 C 5.198969 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389520 31 C 5.518318 1.357313 4.053500 3.666055 3.355978 32 H 8.263890 6.222681 6.220187 4.910165 3.112923 33 H 6.232694 2.673547 5.807745 4.648885 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555262 6.063911 6.844138 37 H 4.413466 8.614999 11.380551 6.625200 7.451117 38 H 6.757563 10.685116 12.732583 8.021481 9.012781 39 H 7.105234 9.670406 9.842985 5.803600 7.712380 40 H 4.909901 7.309891 8.015211 3.633671 5.816010 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700220 2.319600 6.396021 3.345315 2.052662 45 H 3.617030 3.891644 6.706849 2.577473 2.053653 46 H 4.227984 4.804097 5.416706 2.555040 5.203606 47 H 3.541513 4.577847 6.407301 3.897240 5.934151 48 H 4.647020 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675352 0.000000 9 N 9.780763 11.995485 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830603 0.000000 11 C 2.202501 1.316399 5.756768 11.720939 2.080831 12 C 2.435732 3.585620 3.288213 9.919180 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176396 17 C 6.431949 8.090099 2.300827 7.744171 7.689360 18 C 5.708338 7.603123 1.376160 6.844832 7.014871 19 C 8.852874 11.076978 6.466732 1.158931 9.957790 20 C 6.183377 8.269088 2.455417 5.378751 7.478786 21 C 7.159058 9.206760 3.726276 4.819548 8.411604 22 C 7.906203 10.033712 4.865291 3.500815 9.112285 23 C 7.797007 10.015901 5.071484 2.586650 8.973890 24 C 6.909301 9.160118 4.230315 3.503487 8.102947 25 C 6.047943 8.252727 2.851618 4.822716 7.313949 26 C 3.660010 4.168026 4.416993 11.331582 4.287132 27 C 4.040343 4.525594 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881405 5.162896 29 C 5.607316 5.082421 7.185223 13.935878 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287570 5.338180 12.519255 4.809558 32 H 2.093536 2.144024 6.855703 10.843426 1.077154 33 H 3.225135 2.145373 6.092409 12.481172 3.138843 34 H 3.450930 5.364176 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317969 8.950333 3.339809 7.701483 8.554817 37 H 7.529128 9.441253 4.069138 5.620881 8.761775 38 H 8.758712 10.837809 5.823074 3.479428 9.931157 39 H 7.113787 9.371646 4.865503 3.484928 8.241145 40 H 5.540779 7.723219 2.495555 5.635666 6.799106 41 H 3.976286 4.878665 4.934906 10.782836 4.541105 42 H 6.520391 5.769586 8.253938 14.945237 6.396460 43 H 6.091412 5.237915 7.413481 14.645939 6.122049 44 H 3.279005 3.905812 3.767052 10.645550 4.105402 45 H 2.599795 4.192899 2.687519 8.939251 3.800784 46 H 5.620793 7.057152 2.928844 9.535614 6.701922 47 H 6.657603 7.844540 3.443108 10.479359 7.722726 48 H 5.898798 6.796931 4.135814 11.232181 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059639 4.642827 4.775278 3.903996 4.685476 18 C 6.701334 4.261538 4.243359 3.657516 4.328798 19 C 10.728983 8.843293 8.894507 8.885684 9.193780 20 C 7.539327 5.241582 5.256565 4.914256 5.440704 21 C 8.503624 6.289258 6.503712 6.129128 6.732222 22 C 9.460519 7.365748 7.566234 7.320386 7.834973 23 C 9.560180 7.552851 7.595949 7.511334 7.870766 24 C 8.714036 6.707584 6.562469 6.562979 6.804672 25 C 7.670169 5.508669 5.308907 5.204922 5.503911 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929061 5.585209 5.825827 4.937391 5.690508 37 H 8.659613 6.449475 6.798050 6.300347 7.019204 38 H 10.274781 8.229366 8.528029 8.252157 8.814282 39 H 9.033096 7.165561 6.900363 7.033040 7.137533 40 H 7.147276 5.020230 4.586410 4.572748 4.724590 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051039 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043093 8.465494 7.693704 10.053673 7.990196 33 H 5.483049 7.204116 7.028731 11.452361 8.019249 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871968 4.619208 2.667281 3.396724 40 H 3.755351 4.025091 2.674280 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568336 9.808872 44 H 3.049302 4.665491 4.602090 9.545808 5.747068 45 H 2.623374 3.921550 3.446823 7.860625 4.308936 46 H 2.745622 4.789291 4.146994 8.477260 5.020543 47 H 2.700052 4.528900 4.396531 9.376488 5.559691 48 H 3.427317 5.715037 5.377688 10.154606 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012200 9.055099 9.015264 7.911960 6.700153 27 C 8.711421 9.628440 9.393110 8.173881 7.079435 28 C 10.088303 11.010351 10.757911 9.520391 8.445692 29 C 10.817763 11.836889 11.713371 10.535972 9.383828 30 C 10.270432 11.383242 11.420368 10.341297 9.107799 31 C 8.912956 10.044799 10.136568 9.106824 7.846105 32 H 8.879339 9.442946 9.191019 8.330405 7.694258 33 H 8.969999 10.022677 10.224535 9.403414 8.276885 34 H 5.160751 6.037927 5.861529 4.729838 3.552042 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914979 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296480 9.101422 8.733039 7.457222 6.460441 42 H 11.892841 12.903431 12.754390 11.557534 10.424634 43 H 10.976484 12.139624 12.262292 11.233656 9.970248 44 H 6.692580 7.867231 8.214278 7.467603 6.220815 45 H 5.283434 6.336366 6.570605 5.817234 4.652505 46 H 6.374904 7.348614 7.216855 6.058121 4.837744 47 H 6.758737 7.900337 8.039852 7.068846 5.767808 48 H 7.786845 8.873842 8.856176 7.736185 6.466003 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176478 5.772239 6.334911 6.329212 33 H 3.348083 4.237515 4.660455 4.382063 3.515018 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309232 9.146108 10.504757 11.118323 10.448023 38 H 10.029816 10.650172 12.032748 12.826661 12.324542 39 H 8.139315 8.219530 9.518572 10.628889 10.573991 40 H 5.883806 6.142762 7.490287 8.483721 8.304185 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310291 8.046209 5.279226 5.197183 37 H 9.072874 9.301219 9.026172 5.700337 6.817862 38 H 10.971873 10.242506 10.818338 7.063400 8.931860 39 H 9.411359 8.364148 9.786856 4.994558 8.045867 40 H 7.099405 7.196703 7.761605 2.741958 5.591223 41 H 3.357700 5.078573 4.931270 3.150424 4.414838 42 H 3.376614 7.024974 5.155093 6.903201 5.941829 43 H 2.128704 7.013677 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365633 2.576280 3.053653 47 H 4.501211 8.585661 6.689819 3.866924 2.513065 48 H 3.200020 7.616003 5.753000 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279472 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756025 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843076 10.147180 7.398560 5.472344 42 H 10.990460 12.196737 13.897874 11.612035 9.505207 43 H 9.597245 11.068627 13.046749 11.520531 9.212927 44 H 5.528248 6.684872 8.665982 8.017204 5.814951 45 H 4.821004 5.454505 7.177332 6.353696 4.313690 46 H 5.806219 6.818424 8.372638 6.278740 3.955093 47 H 5.431128 6.955502 8.830810 7.476264 5.102197 48 H 6.719075 8.079680 9.865094 7.988521 5.618491 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245959850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847689090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3099 1553. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2909 2707. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001182 -0.000000263 2 9 0.000001237 0.000001527 0.000000522 3 9 0.000000552 0.000000450 0.000000241 4 8 -0.000000049 -0.000000147 -0.000000017 5 7 0.000001230 -0.000000149 0.000000659 6 7 0.000001221 -0.000000936 0.000000730 7 7 0.000001994 -0.000000545 0.000001140 8 7 -0.000000593 0.000000080 -0.000000262 9 7 -0.000002299 -0.000003097 -0.000000945 10 6 0.000001690 -0.000001080 0.000001022 11 6 0.000001831 -0.000000003 0.000000967 12 6 0.000000790 0.000000156 0.000000428 13 6 0.000000336 0.000000456 0.000000136 14 6 -0.000000048 0.000000979 -0.000000113 15 6 -0.000000577 0.000001195 -0.000000427 16 6 -0.000000357 0.000000748 -0.000000270 17 6 -0.000000548 0.000000488 -0.000000393 18 6 -0.000000769 -0.000000044 -0.000000350 19 6 -0.000002040 -0.000002575 -0.000000850 20 6 -0.000001121 -0.000000655 -0.000000585 21 6 -0.000001188 -0.000000876 -0.000000612 22 6 -0.000001545 -0.000001481 -0.000000647 23 6 -0.000001756 -0.000001908 -0.000000790 24 6 -0.000001663 -0.000001706 -0.000000798 25 6 -0.000001365 -0.000001096 -0.000000575 26 6 0.000000610 0.000000723 0.000000248 27 6 0.000000435 0.000000454 0.000000209 28 6 0.000000691 0.000000737 0.000000323 29 6 0.000001142 0.000001263 0.000000501 30 6 0.000001313 0.000001532 0.000000580 31 6 0.000001070 0.000001247 0.000000443 32 1 0.000001741 -0.000001577 0.000001072 33 1 0.000002055 0.000000483 0.000001051 34 1 -0.000000285 -0.000000285 -0.000000127 35 1 0.000000254 0.000001426 0.000000010 36 1 -0.000000741 0.000000538 -0.000000444 37 1 -0.000001012 -0.000000567 -0.000000483 38 1 -0.000001571 -0.000001663 -0.000000685 39 1 -0.000001824 -0.000002051 -0.000000788 40 1 -0.000001265 -0.000000944 -0.000000589 41 1 0.000000118 0.000000022 0.000000061 42 1 0.000001335 0.000001467 0.000000585 43 1 0.000001649 0.000001960 0.000000706 44 1 0.000001076 0.000000627 0.000000513 45 1 0.000000604 -0.000000122 0.000000332 46 1 -0.000000871 0.000000755 -0.000000535 47 1 -0.000000846 0.000001584 -0.000000596 48 1 -0.000000396 0.000001428 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -2.59D-11 DEPred=-1.68D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.07921035D-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= 1.67554882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.576711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900785 8.090871 6.694019 2 9 0 -1.723580 11.016833 3.033692 3 9 0 2.311103 9.211237 -0.086299 4 8 0 1.182476 8.320966 4.470140 5 7 0 1.081513 11.278836 4.989415 6 7 0 2.355134 11.067829 5.378261 7 7 0 2.183429 13.004723 4.225259 8 7 0 -0.474353 7.323283 6.509524 9 7 0 3.564407 4.010976 12.041769 10 6 0 2.971820 12.129554 4.897529 11 6 0 1.001202 12.430696 4.301008 12 6 0 0.044766 10.309826 5.235366 13 6 0 0.064246 9.133177 4.230341 14 6 0 -1.252285 8.309439 4.388233 15 6 0 -1.246110 7.079321 3.480134 16 6 0 -1.420539 7.885672 5.816484 17 6 0 -2.169494 7.369031 8.064583 18 6 0 -0.874051 7.026983 7.792592 19 6 0 2.813709 4.524037 11.323200 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191032 6.312011 10.084740 22 6 0 0.701849 5.700226 10.942725 23 6 0 1.886964 5.155102 10.439297 24 6 0 2.162954 5.231821 9.071939 25 6 0 1.260648 5.843276 8.221564 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216703 9.193201 1.985007 28 6 0 1.305877 9.653693 0.684418 29 6 0 0.399085 10.549142 0.148834 30 6 0 -0.633365 11.001690 0.958250 31 6 0 -0.719157 10.539113 2.255736 32 1 0 4.028175 12.281089 5.043859 33 1 0 0.073618 12.798904 3.895170 34 1 0 1.028597 7.882526 5.322471 35 1 0 -2.084129 8.959710 4.117370 36 1 0 -2.727600 7.220899 8.972594 37 1 0 -1.093600 6.747541 10.489837 38 1 0 0.493940 5.647138 12.001437 39 1 0 3.079417 4.810845 8.684729 40 1 0 1.467106 5.898028 7.163132 41 1 0 1.944572 8.498218 2.371695 42 1 0 0.505978 10.884636 -0.871751 43 1 0 -1.366778 11.708182 0.598859 44 1 0 -0.910068 10.827567 5.197698 45 1 0 0.190122 9.913129 6.237514 46 1 0 -0.387994 6.452606 3.714437 47 1 0 -2.155286 6.497308 3.620379 48 1 0 -1.183234 7.378015 2.435291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831672 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378429 3.429584 5.616915 3.004802 0.000000 6 N 6.182085 4.704840 5.771507 3.121709 1.348271 7 N 7.489323 4.542715 5.744247 4.795775 2.185598 8 N 2.551627 5.223436 7.404594 2.810612 4.514183 9 N 9.329667 12.577372 13.255320 9.032119 10.426996 10 C 7.350226 5.172893 5.813059 4.229628 2.074952 11 C 6.307621 3.321075 5.597251 4.117201 1.344296 12 C 3.965816 2.911061 5.887555 2.415682 1.440250 13 C 3.993434 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753697 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230182 9.481896 5.006187 5.942414 18 C 2.538971 6.267993 8.774571 4.116113 5.455299 19 C 8.173559 11.465572 12.345004 8.002627 9.420438 20 C 3.976234 7.543413 9.508919 4.793165 6.229247 21 C 4.690852 8.614019 10.868128 6.119327 7.228489 22 C 6.061819 9.833708 11.685729 6.999545 8.167431 23 C 6.750436 10.111326 11.288060 6.793367 8.237116 24 C 6.282526 9.221277 9.986542 5.628562 7.375833 25 C 4.970172 7.911089 9.025919 4.496470 6.326468 26 C 5.198962 2.365698 3.614112 2.345787 2.878113 27 C 6.351664 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.606998 29 C 7.731215 3.612043 2.345440 4.924648 4.942610 30 C 6.820051 2.344409 3.600930 4.776706 4.389522 31 C 5.518309 1.357313 4.053500 3.666056 3.355980 32 H 8.263864 6.222685 6.220197 4.910166 3.112924 33 H 6.232672 2.673545 5.807735 4.648879 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413012 35 H 2.839177 2.352894 6.087049 3.347110 4.019962 36 H 2.445148 7.119531 10.555260 6.063905 6.844115 37 H 4.413467 8.614977 11.380530 6.625175 7.451067 38 H 6.757564 10.685105 12.732566 8.021463 9.012753 39 H 7.105232 9.670434 9.843002 5.803628 7.712449 40 H 4.909898 7.309919 8.015231 3.633710 5.816083 41 H 6.505836 4.498556 2.585435 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902534 43 H 7.251834 2.556107 4.497887 5.740971 5.045340 44 H 3.700194 2.319601 6.396022 3.345315 2.052662 45 H 3.617004 3.891644 6.706849 2.577472 2.053653 46 H 4.227995 4.804100 5.416712 2.555041 5.203607 47 H 3.541536 4.577847 6.407301 3.897240 5.934151 48 H 4.647033 3.727071 4.682896 3.259808 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675360 0.000000 9 N 9.780790 11.995517 7.608462 0.000000 10 C 1.318584 1.356256 6.129835 10.830634 0.000000 11 C 2.202501 1.316399 5.756775 11.720967 2.080831 12 C 2.435732 3.585620 3.288221 9.919199 3.463119 13 C 3.210727 4.413597 2.959810 9.975293 4.228168 14 C 4.647832 5.820342 2.465270 10.012688 5.718018 15 C 5.699127 6.886752 3.135655 10.288703 6.730884 16 C 4.957204 6.459510 1.300712 8.866630 6.176393 17 C 6.431927 8.090079 2.300827 7.744170 7.689338 18 C 5.708333 7.603120 1.376160 6.844831 7.014866 19 C 8.852898 11.077006 6.466731 1.158931 9.957818 20 C 6.183381 8.269094 2.455416 5.378751 7.478791 21 C 7.159030 9.206736 3.726273 4.819549 8.411575 22 C 7.906185 10.033698 4.865289 3.500815 9.112267 23 C 7.797025 10.015923 5.071484 2.586650 8.973911 24 C 6.909354 9.160171 4.230317 3.503487 8.103004 25 C 6.047994 8.252776 2.851620 4.822716 7.314001 26 C 3.660015 4.168025 4.416995 11.331587 4.287136 27 C 4.040350 4.525592 5.179528 11.554463 4.492815 28 C 5.013271 4.953490 6.521647 12.881406 5.162902 29 C 5.607323 5.082421 7.185224 13.935881 5.627324 30 C 5.335916 4.756030 6.661276 13.759933 5.457779 31 C 4.413725 4.287571 5.338183 12.519262 4.809562 32 H 2.093536 2.144024 6.855711 10.843459 1.077154 33 H 3.225135 2.145373 6.092416 12.481200 3.138842 34 H 3.450938 5.364179 1.995170 8.158933 4.689770 35 H 5.073565 5.880971 3.315368 10.917510 6.018237 36 H 7.317942 8.950309 3.339809 7.701480 8.554790 37 H 7.529068 9.441197 4.069133 5.620882 8.761713 38 H 8.758675 10.837776 5.823072 3.479429 9.931119 39 H 7.113871 9.371729 4.865506 3.484928 8.241235 40 H 5.540866 7.723298 2.495560 5.635666 6.799194 41 H 3.976292 4.878661 4.934906 10.782835 4.541109 42 H 6.520398 5.769586 8.253938 14.945239 6.396467 43 H 6.091418 5.237917 7.413482 14.645947 6.122055 44 H 3.279005 3.905813 3.767060 10.645569 4.105402 45 H 2.599794 4.192899 2.687529 8.939272 3.800783 46 H 5.620796 7.057152 2.928830 9.535591 6.701925 47 H 6.657605 7.844539 3.443098 10.479339 7.722728 48 H 5.898801 6.796930 4.135805 11.232162 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059622 4.642811 4.775271 3.903996 4.685483 18 C 6.701331 4.261536 4.243357 3.657515 4.328795 19 C 10.729008 8.843310 8.894513 8.885682 9.193764 20 C 7.539334 5.241587 5.256565 4.914255 5.440696 21 C 8.503603 6.289241 6.503701 6.129124 6.732219 22 C 9.460509 7.365739 7.566226 7.320382 7.834967 23 C 9.560200 7.552865 7.595954 7.511331 7.870751 24 C 8.714083 6.707619 6.562486 6.562979 6.804650 25 C 7.670213 5.508704 5.308925 5.204923 5.503890 26 C 3.274624 2.526942 1.516902 2.515738 3.005707 27 C 3.986436 3.631132 2.524537 3.557026 3.573422 28 C 4.569934 4.767813 3.792909 4.697814 4.577778 29 C 4.598189 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385459 3.832047 4.404095 4.703225 31 C 3.274272 3.084533 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681030 4.707061 5.884519 34 H 4.661543 2.620553 1.920117 2.501495 3.035397 35 H 4.647658 2.757701 2.158325 1.090038 2.155043 36 H 7.929039 5.585191 5.825819 4.937392 5.690517 37 H 8.659564 6.449436 6.798026 6.300340 7.019208 38 H 10.274754 8.229346 8.528014 8.252152 8.814280 39 H 9.033167 7.165613 6.900390 7.033042 7.137505 40 H 7.147346 5.020288 4.586443 4.572751 4.724560 41 H 4.480689 3.884816 2.719074 3.784437 3.663654 42 H 5.421530 6.151422 5.412401 6.114782 6.040623 43 H 4.453680 5.044309 4.676125 5.091554 5.453683 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165346 4.168771 2.766973 2.156115 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277353 6.743691 27 C 4.831656 7.194107 6.541544 10.561883 7.379017 28 C 6.074319 8.471406 7.885292 11.906747 8.755037 29 C 6.521301 8.908973 8.511963 12.922800 9.527377 30 C 5.825088 8.127476 7.909769 12.699389 9.051040 31 C 4.495732 6.774629 6.558644 11.440331 7.717163 32 H 7.043091 8.465471 7.693698 10.053702 7.990200 33 H 5.483046 7.204101 7.028730 11.452386 8.019257 34 H 2.498465 4.243895 3.233190 7.104564 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720555 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674279 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832546 6.940992 42 H 7.578769 9.968736 9.584195 13.946314 10.596232 43 H 6.468237 8.672348 8.596872 13.568342 9.808873 44 H 3.049299 4.665475 4.602088 9.545825 5.747073 45 H 2.623371 3.921530 3.446820 7.860644 4.308942 46 H 2.745620 4.789295 4.146988 8.477238 5.020530 47 H 2.700053 4.528913 4.396530 9.376468 5.559683 48 H 3.427317 5.715043 5.377685 10.154589 6.478353 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015267 7.911975 6.700168 27 C 8.711409 9.628429 9.393110 8.173893 7.079447 28 C 10.088291 11.010341 10.757911 9.520401 8.445703 29 C 10.817751 11.836880 11.713372 10.535983 9.383840 30 C 10.270421 11.383235 11.420372 10.341312 9.107812 31 C 8.912945 10.044792 10.136572 9.106840 7.846121 32 H 8.879307 9.442925 9.191041 8.330466 7.694314 33 H 8.969983 10.022670 10.224555 9.403457 8.276925 34 H 5.160738 6.037917 5.861531 4.729854 3.552060 35 H 6.797325 8.060482 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296467 9.101410 8.733037 7.457232 6.460452 42 H 11.892830 12.903422 12.754391 11.557546 10.424645 43 H 10.976474 12.139618 12.262297 11.233671 9.970263 44 H 6.692565 7.867225 8.214293 7.467636 6.220847 45 H 5.283415 6.336357 6.570622 5.817274 4.652546 46 H 6.374897 7.348604 7.216834 6.058092 4.837716 47 H 6.758741 7.900336 8.039835 7.068816 5.767778 48 H 7.786841 8.873835 8.856160 7.736163 6.465984 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176865 5.176485 5.772248 6.334920 6.329219 33 H 3.348076 4.237506 4.660445 4.382054 3.515010 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235664 8.262801 9.533168 9.935397 9.105487 37 H 8.309209 9.146086 10.504735 11.118302 10.448002 38 H 10.029801 10.650156 12.032732 12.826646 12.324529 39 H 8.139340 8.219551 9.518592 10.628911 10.574014 40 H 5.883834 6.142788 7.490310 8.483744 8.304209 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359491 3.616192 4.721988 5.487680 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664475 3.042591 3.799992 4.217543 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774537 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331272 5.207681 0.000000 35 H 2.797023 7.017849 4.409608 3.507371 0.000000 36 H 7.756324 9.310263 8.046191 5.279220 5.197184 37 H 9.072852 9.301152 9.026130 5.700315 6.817857 38 H 10.971859 10.242462 10.818317 7.063385 8.931857 39 H 9.411385 8.364247 9.786919 4.994584 8.045872 40 H 7.099432 7.196795 7.761666 2.741998 5.591227 41 H 3.357700 5.078580 4.931261 3.150423 4.414837 42 H 3.376614 7.024984 5.155084 6.903201 5.941828 43 H 2.128704 7.013685 3.759000 6.533451 4.522014 44 H 2.962228 5.150014 2.559372 3.528067 2.456505 45 H 4.131973 4.665052 3.718581 2.379851 3.252111 46 H 4.351668 7.432438 6.365630 2.576271 3.053653 47 H 4.501211 8.585664 6.689816 3.866918 2.513064 48 H 3.200023 7.616007 5.752996 3.671857 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187344 8.843053 10.147163 7.398580 5.472370 42 H 10.990456 12.196716 13.897859 11.612056 9.505228 43 H 9.597239 11.068606 13.046736 11.520556 9.212951 44 H 5.528229 6.684836 8.665965 8.017251 5.815001 45 H 4.820981 5.454460 7.177311 6.353754 4.313756 46 H 5.806225 6.818425 8.372631 6.278704 3.955054 47 H 5.431145 6.955519 8.830816 7.476223 5.102152 48 H 6.719084 8.079681 9.865090 7.988494 5.618464 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232709 4.704614 0.000000 45 H 4.474888 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440124 6.187562 4.648969 4.321499 47 H 4.729873 6.819839 6.074911 4.773851 4.900833 48 H 3.322962 5.107480 4.707071 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245907104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847636318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3096 1663. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001180 -0.000000198 2 9 0.000001211 0.000001544 0.000000542 3 9 0.000000524 0.000000460 0.000000266 4 8 -0.000000104 -0.000000161 -0.000000040 5 7 0.000001502 -0.000000355 0.000000731 6 7 0.000001023 -0.000000780 0.000000710 7 7 0.000002205 -0.000000382 0.000001258 8 7 -0.000000650 0.000000203 -0.000000297 9 7 -0.000002411 -0.000003026 -0.000001042 10 6 0.000001620 -0.000001280 0.000000902 11 6 0.000001785 -0.000000024 0.000000987 12 6 0.000000830 0.000000221 0.000000451 13 6 0.000000391 0.000000369 0.000000153 14 6 -0.000000120 0.000000956 -0.000000159 15 6 -0.000000522 0.000001216 -0.000000418 16 6 -0.000000014 0.000000588 -0.000000127 17 6 -0.000000683 0.000000463 -0.000000346 18 6 -0.000000743 0.000000036 -0.000000641 19 6 -0.000001777 -0.000002718 -0.000000617 20 6 -0.000001121 -0.000000692 -0.000000477 21 6 -0.000001230 -0.000000896 -0.000000575 22 6 -0.000001648 -0.000001474 -0.000000624 23 6 -0.000001837 -0.000001870 -0.000000829 24 6 -0.000001559 -0.000001707 -0.000000828 25 6 -0.000001392 -0.000001018 -0.000000685 26 6 0.000000621 0.000000699 0.000000339 27 6 0.000000486 0.000000450 0.000000124 28 6 0.000000733 0.000000688 0.000000347 29 6 0.000001134 0.000001268 0.000000500 30 6 0.000001340 0.000001567 0.000000470 31 6 0.000001025 0.000001265 0.000000479 32 1 0.000001710 -0.000001569 0.000001054 33 1 0.000001918 0.000000525 0.000001001 34 1 -0.000000293 -0.000000253 -0.000000121 35 1 0.000000242 0.000001458 -0.000000006 36 1 -0.000000755 0.000000546 -0.000000451 37 1 -0.000001017 -0.000000630 -0.000000501 38 1 -0.000001583 -0.000001710 -0.000000675 39 1 -0.000001774 -0.000002019 -0.000000788 40 1 -0.000001248 -0.000000903 -0.000000570 41 1 0.000000108 0.000000009 0.000000046 42 1 0.000001327 0.000001470 0.000000588 43 1 0.000001651 0.000001968 0.000000711 44 1 0.000001041 0.000000638 0.000000509 45 1 0.000000585 -0.000000107 0.000000323 46 1 -0.000000883 0.000000763 -0.000000531 47 1 -0.000000869 0.000001574 -0.000000594 48 1 -0.000000414 0.000001449 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003026 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000067 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 5.46D-12 DEPred=-6.58D-12 R=-8.30D-01 Trust test=-8.30D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.10489453D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21326 0.78674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 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-3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.278612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090852 6.694013 2 9 0 -1.723574 11.016842 3.033700 3 9 0 2.311091 9.211231 -0.086306 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081526 11.278827 4.989413 6 7 0 2.355148 11.067810 5.378249 7 7 0 2.183446 13.004712 4.225260 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564416 4.011005 12.041778 10 6 0 2.971837 12.129534 4.897518 11 6 0 1.001216 12.430690 4.301014 12 6 0 0.044774 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252289 8.309443 4.388234 15 6 0 -1.246124 7.079327 3.480130 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169503 7.369013 8.064577 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813716 4.524059 11.323207 20 6 0 0.071480 6.388577 8.713488 21 6 0 -0.191051 6.311983 10.084736 22 6 0 0.701833 5.700206 10.942723 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162974 5.231864 9.071949 25 6 0 1.260665 5.843311 8.221572 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305869 9.653690 0.684414 29 6 0 0.399081 10.549146 0.148835 30 6 0 -0.633364 11.001698 0.958256 31 6 0 -0.719155 10.539118 2.255741 32 1 0 4.028194 12.281063 5.043841 33 1 0 0.073630 12.798906 3.895185 34 1 0 1.028594 7.882520 5.322467 35 1 0 -2.084130 8.959719 4.117376 36 1 0 -2.727612 7.220874 8.972585 37 1 0 -1.093635 6.747484 10.489829 38 1 0 0.493911 5.647095 12.001431 39 1 0 3.079452 4.810916 8.684744 40 1 0 1.467135 5.898085 7.163144 41 1 0 1.944563 8.498208 2.371687 42 1 0 0.505973 10.884641 -0.871749 43 1 0 -1.366774 11.708195 0.598867 44 1 0 -0.910057 10.827567 5.197703 45 1 0 0.190132 9.913121 6.237514 46 1 0 -0.388010 6.452608 3.714428 47 1 0 -2.155303 6.497318 3.620378 48 1 0 -1.183252 7.378024 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378449 3.429582 5.616913 3.004803 0.000000 6 N 6.182106 4.704836 5.771499 3.121707 1.348271 7 N 7.489343 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514176 9 N 9.329668 12.577363 13.255323 9.032117 10.426976 10 C 7.350248 5.172889 5.813053 4.229628 2.074951 11 C 6.307640 3.321074 5.597256 4.117205 1.344296 12 C 3.965835 2.911060 5.887554 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962738 4.296265 17 C 1.712975 6.230187 9.481898 5.006192 5.942429 18 C 2.538971 6.267993 8.774573 4.116115 5.455302 19 C 8.173560 11.465564 12.345007 8.002625 9.420420 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614025 10.868139 6.119337 7.228506 22 C 6.061819 9.833710 11.685738 6.999554 8.167440 23 C 6.750437 10.111319 11.288063 6.793366 8.237102 24 C 6.282527 9.221262 9.986538 5.628550 7.375797 25 C 4.970173 7.911075 9.025913 4.496457 6.326434 26 C 5.198968 2.365698 3.614112 2.345787 2.878111 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606996 29 C 7.731219 3.612043 2.345440 4.924648 4.942607 30 C 6.820057 2.344409 3.600930 4.776706 4.389520 31 C 5.518316 1.357313 4.053500 3.666056 3.355978 32 H 8.263886 6.222680 6.220186 4.910165 3.112923 33 H 6.232689 2.673546 5.807746 4.648885 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119538 10.555262 6.063910 6.844134 37 H 4.413466 8.614992 11.380546 6.625195 7.451104 38 H 6.757563 10.685112 12.732580 8.021477 9.012774 39 H 7.105233 9.670412 9.842991 5.803607 7.712396 40 H 4.909900 7.309897 8.015218 3.633681 5.816028 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902531 43 H 7.251840 2.556107 4.497887 5.740971 5.045337 44 H 3.700214 2.319600 6.396022 3.345315 2.052662 45 H 3.617026 3.891644 6.706849 2.577472 2.053653 46 H 4.227985 4.804098 5.416708 2.555040 5.203606 47 H 3.541517 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727069 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675354 0.000000 9 N 9.780770 11.995492 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830610 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435732 3.585620 3.288214 9.919183 3.463119 13 C 3.210724 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135663 10.288718 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176396 17 C 6.431946 8.090095 2.300827 7.744171 7.689356 18 C 5.708338 7.603123 1.376160 6.844832 7.014871 19 C 8.852880 11.076984 6.466732 1.158931 9.957797 20 C 6.183379 8.269089 2.455417 5.378752 7.478788 21 C 7.159052 9.206754 3.726275 4.819549 8.411598 22 C 7.906199 10.033708 4.865290 3.500815 9.112281 23 C 7.797011 10.015906 5.071484 2.586650 8.973895 24 C 6.909314 9.160130 4.230316 3.503487 8.102961 25 C 6.047955 8.252739 2.851618 4.822716 7.313962 26 C 3.660009 4.168026 4.416994 11.331583 4.287132 27 C 4.040343 4.525595 5.179528 11.554463 4.492810 28 C 5.013263 4.953491 6.521648 12.881407 5.162896 29 C 5.607315 5.082421 7.185223 13.935880 5.627317 30 C 5.335909 4.756028 6.661274 13.759928 5.457773 31 C 4.413719 4.287570 5.338181 12.519256 4.809557 32 H 2.093536 2.144024 6.855706 10.843435 1.077154 33 H 3.225135 2.145373 6.092409 12.481177 3.138843 34 H 3.450932 5.364178 1.995170 8.158931 4.689766 35 H 5.073563 5.880970 3.315368 10.917509 6.018235 36 H 7.317965 8.950328 3.339809 7.701482 8.554814 37 H 7.529114 9.441239 4.069136 5.620882 8.761761 38 H 8.758704 10.837800 5.823074 3.479429 9.931148 39 H 7.113807 9.371666 4.865504 3.484928 8.241167 40 H 5.540800 7.723238 2.495556 5.635666 6.799128 41 H 3.976286 4.878665 4.934907 10.782837 4.541106 42 H 6.520390 5.769586 8.253938 14.945238 6.396459 43 H 6.091411 5.237914 7.413481 14.645941 6.122048 44 H 3.279005 3.905812 3.767052 10.645552 4.105402 45 H 2.599795 4.192899 2.687521 8.939254 3.800784 46 H 5.620793 7.057153 2.928842 9.535610 6.701923 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898798 6.796931 4.135812 11.232178 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059635 4.642823 4.775277 3.903996 4.685477 18 C 6.701333 4.261537 4.243359 3.657516 4.328798 19 C 10.728987 8.843295 8.894509 8.885684 9.193778 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503618 6.289252 6.503709 6.129127 6.732222 22 C 9.460515 7.365744 7.566232 7.320385 7.834973 23 C 9.560183 7.552853 7.595950 7.511333 7.870764 24 C 8.714046 6.707591 6.562473 6.562979 6.804668 25 C 7.670179 5.508676 5.308912 5.204923 5.503907 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573421 28 C 4.569939 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884523 34 H 4.661542 2.620549 1.920116 2.501497 3.035403 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929056 5.585206 5.825826 4.937391 5.690510 37 H 8.659599 6.449464 6.798043 6.300344 7.019205 38 H 10.274772 8.229360 8.528025 8.252156 8.814283 39 H 9.033112 7.165572 6.900369 7.033041 7.137528 40 H 7.147293 5.020243 4.586418 4.572749 4.724584 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561883 7.379019 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825089 8.127480 7.909770 12.699385 9.051039 31 C 4.495733 6.774633 6.558645 11.440326 7.717162 32 H 7.043094 8.465491 7.693704 10.053681 7.990199 33 H 5.483048 7.204111 7.028729 11.452365 8.019249 34 H 2.498466 4.243900 3.233193 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725002 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672352 8.596873 13.568337 9.808872 44 H 3.049301 4.665487 4.602088 9.545810 5.747067 45 H 2.623374 3.921546 3.446822 7.860627 4.308937 46 H 2.745621 4.789292 4.146993 8.477257 5.020541 47 H 2.700052 4.528902 4.396531 9.376485 5.559690 48 H 3.427317 5.715038 5.377688 10.154604 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055097 9.015265 7.911964 6.700157 27 C 8.711418 9.628438 9.393110 8.173885 7.079439 28 C 10.088301 11.010349 10.757912 9.520394 8.445696 29 C 10.817760 11.836887 11.713371 10.535975 9.383831 30 C 10.270428 11.383240 11.420369 10.341301 9.107802 31 C 8.912953 10.044796 10.136568 9.106828 7.846109 32 H 8.879333 9.442942 9.191026 8.330420 7.694273 33 H 8.969992 10.022673 10.224537 9.403423 8.276894 34 H 5.160748 6.037925 5.861530 4.729842 3.552047 35 H 6.797326 8.060482 8.379222 7.515490 6.143621 36 H 2.914979 4.237330 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101420 8.733040 7.457226 6.460445 42 H 11.892838 12.903429 12.754391 11.557538 10.424637 43 H 10.976480 12.139622 12.262293 11.233659 9.970252 44 H 6.692574 7.867227 8.214279 7.467609 6.220821 45 H 5.283428 6.336362 6.570607 5.817241 4.652513 46 H 6.374903 7.348613 7.216851 6.058116 4.837739 47 H 6.758739 7.900338 8.039849 7.068841 5.767802 48 H 7.786845 8.873842 8.856173 7.736181 6.466000 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772238 6.334910 6.329211 33 H 3.348084 4.237516 4.660455 4.382063 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309226 9.146103 10.504751 11.118318 10.448017 38 H 10.029812 10.650168 12.032745 12.826657 12.324538 39 H 8.139321 8.219536 9.518578 10.628895 10.573997 40 H 5.883813 6.142769 7.490294 8.483727 8.304191 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017846 4.409609 3.507372 0.000000 36 H 7.756329 9.310288 8.046204 5.279226 5.197183 37 H 9.072868 9.301204 9.026159 5.700332 6.817860 38 H 10.971868 10.242497 10.818330 7.063396 8.931859 39 H 9.411366 8.364173 9.786870 4.994564 8.045868 40 H 7.099412 7.196726 7.761619 2.741968 5.591224 41 H 3.357700 5.078574 4.931271 3.150424 4.414837 42 H 3.376614 7.024973 5.155094 6.903201 5.941829 43 H 2.128704 7.013676 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252112 46 H 4.351665 7.432435 6.365633 2.576278 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513064 48 H 3.200021 7.616003 5.753000 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293865 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147177 7.398566 5.472351 42 H 10.990459 12.196732 13.897871 11.612041 9.505213 43 H 9.597243 11.068621 13.046744 11.520538 9.212933 44 H 5.528243 6.684861 8.665975 8.017214 5.814962 45 H 4.821000 5.454493 7.177326 6.353708 4.313704 46 H 5.806220 6.818425 8.372638 6.278733 3.955086 47 H 5.431131 6.955506 8.830813 7.476256 5.102188 48 H 6.719077 8.079680 9.865094 7.988516 5.618486 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648968 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245964754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847693989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 0.000001160 -0.000000242 2 9 0.000001257 0.000001515 0.000000508 3 9 0.000000568 0.000000444 0.000000229 4 8 -0.000000046 -0.000000142 -0.000000022 5 7 0.000001192 -0.000000170 0.000000654 6 7 0.000001193 -0.000000926 0.000000748 7 7 0.000002046 -0.000000583 0.000001188 8 7 -0.000000564 0.000000113 -0.000000378 9 7 -0.000002323 -0.000003084 -0.000000967 10 6 0.000001690 -0.000001010 0.000000954 11 6 0.000001874 -0.000000017 0.000000981 12 6 0.000000811 0.000000171 0.000000422 13 6 0.000000310 0.000000436 0.000000109 14 6 -0.000000064 0.000000983 -0.000000096 15 6 -0.000000580 0.000001210 -0.000000421 16 6 -0.000000377 0.000000754 -0.000000294 17 6 -0.000000645 0.000000515 -0.000000390 18 6 -0.000000804 -0.000000050 -0.000000297 19 6 -0.000002019 -0.000002584 -0.000000831 20 6 -0.000001090 -0.000000679 -0.000000533 21 6 -0.000001203 -0.000000871 -0.000000608 22 6 -0.000001559 -0.000001478 -0.000000649 23 6 -0.000001744 -0.000001920 -0.000000774 24 6 -0.000001638 -0.000001718 -0.000000785 25 6 -0.000001372 -0.000001082 -0.000000599 26 6 0.000000594 0.000000748 0.000000244 27 6 0.000000420 0.000000455 0.000000234 28 6 0.000000708 0.000000722 0.000000324 29 6 0.000001122 0.000001282 0.000000490 30 6 0.000001295 0.000001532 0.000000610 31 6 0.000001075 0.000001241 0.000000457 32 1 0.000001719 -0.000001586 0.000001074 33 1 0.000002033 0.000000485 0.000001043 34 1 -0.000000282 -0.000000289 -0.000000117 35 1 0.000000271 0.000001414 0.000000015 36 1 -0.000000731 0.000000540 -0.000000450 37 1 -0.000001005 -0.000000574 -0.000000486 38 1 -0.000001570 -0.000001667 -0.000000677 39 1 -0.000001812 -0.000002053 -0.000000791 40 1 -0.000001260 -0.000000941 -0.000000603 41 1 0.000000127 0.000000016 0.000000058 42 1 0.000001338 0.000001468 0.000000575 43 1 0.000001654 0.000001956 0.000000703 44 1 0.000001078 0.000000626 0.000000513 45 1 0.000000604 -0.000000125 0.000000345 46 1 -0.000000869 0.000000751 -0.000000536 47 1 -0.000000842 0.000001583 -0.000000598 48 1 -0.000000398 0.000001425 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003084 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000019 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.23D-11 DEPred=-3.28D-11 R= 3.74D-01 Trust test= 3.74D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.00909057D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82330 0.17670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24577 -0.00000 -0.00000 0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.304873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090857 6.694015 2 9 0 -1.723575 11.016840 3.033698 3 9 0 2.311093 9.211232 -0.086305 4 8 0 1.182472 8.320958 4.470135 5 7 0 1.081523 11.278829 4.989414 6 7 0 2.355145 11.067814 5.378253 7 7 0 2.183443 13.004714 4.225259 8 7 0 -0.474354 7.323288 6.509525 9 7 0 3.564415 4.010998 12.041776 10 6 0 2.971834 12.129538 4.897521 11 6 0 1.001214 12.430691 4.301012 12 6 0 0.044773 10.309822 5.235366 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246122 7.079326 3.480131 16 6 0 -1.420541 7.885672 5.816485 17 6 0 -2.169502 7.369017 8.064578 18 6 0 -0.874054 7.026979 7.792591 19 6 0 2.813715 4.524054 11.323206 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191047 6.311988 10.084736 22 6 0 0.701836 5.700209 10.942723 23 6 0 1.886967 5.155114 10.439301 24 6 0 2.162971 5.231857 9.071947 25 6 0 1.260662 5.843306 8.221571 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985004 28 6 0 1.305871 9.653690 0.684415 29 6 0 0.399082 10.549145 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028190 12.281068 5.043846 33 1 0 0.073629 12.798905 3.895181 34 1 0 1.028595 7.882522 5.322468 35 1 0 -2.084130 8.959717 4.117375 36 1 0 -2.727610 7.220879 8.972587 37 1 0 -1.093629 6.747493 10.489830 38 1 0 0.493915 5.647101 12.001432 39 1 0 3.079446 4.810904 8.684741 40 1 0 1.467130 5.898076 7.163142 41 1 0 1.944565 8.498210 2.371689 42 1 0 0.505973 10.884639 -0.871750 43 1 0 -1.366775 11.708192 0.598865 44 1 0 -0.910059 10.827567 5.197702 45 1 0 0.190129 9.913123 6.237514 46 1 0 -0.388007 6.452608 3.714429 47 1 0 -2.155300 6.497316 3.620379 48 1 0 -1.183249 7.378022 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831680 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378445 3.429583 5.616914 3.004803 0.000000 6 N 6.182102 4.704837 5.771501 3.121707 1.348271 7 N 7.489339 4.542714 5.744248 4.795777 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514178 9 N 9.329668 12.577366 13.255323 9.032118 10.426981 10 C 7.350243 5.172891 5.813055 4.229628 2.074952 11 C 6.307637 3.321075 5.597254 4.117203 1.344296 12 C 3.965831 2.911060 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753688 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296265 17 C 1.712975 6.230186 9.481898 5.006191 5.942426 18 C 2.538971 6.267993 8.774573 4.116115 5.455302 19 C 8.173560 11.465566 12.345007 8.002625 9.420424 20 C 3.976234 7.543411 9.508922 4.793166 6.229243 21 C 4.690851 8.614025 10.868137 6.119336 7.228503 22 C 6.061819 9.833711 11.685737 6.999553 8.167439 23 C 6.750437 10.111321 11.288062 6.793367 8.237105 24 C 6.282527 9.221265 9.986538 5.628552 7.375804 25 C 4.970173 7.911078 9.025914 4.496459 6.326440 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942608 30 C 6.820055 2.344409 3.600930 4.776706 4.389521 31 C 5.518315 1.357313 4.053500 3.666055 3.355979 32 H 8.263881 6.222682 6.220190 4.910165 3.112923 33 H 6.232686 2.673546 5.807743 4.648883 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119537 10.555262 6.063909 6.844130 37 H 4.413466 8.614991 11.380544 6.625192 7.451099 38 H 6.757563 10.685112 12.732578 8.021475 9.012771 39 H 7.105233 9.670416 9.842992 5.803611 7.712405 40 H 4.909900 7.309901 8.015220 3.633686 5.816037 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902532 43 H 7.251839 2.556107 4.497887 5.740971 5.045338 44 H 3.700210 2.319600 6.396021 3.345315 2.052662 45 H 3.617022 3.891644 6.706849 2.577473 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541521 4.577847 6.407301 3.897240 5.934151 48 H 4.647024 3.727069 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675355 0.000000 9 N 9.780774 11.995497 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830615 0.000000 11 C 2.202501 1.316399 5.756770 11.720949 2.080831 12 C 2.435732 3.585620 3.288216 9.919187 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957205 6.459512 1.300712 8.866631 6.176395 17 C 6.431942 8.090092 2.300827 7.744171 7.689352 18 C 5.708337 7.603122 1.376160 6.844832 7.014869 19 C 8.852884 11.076989 6.466732 1.158931 9.957801 20 C 6.183379 8.269090 2.455417 5.378752 7.478788 21 C 7.159048 9.206751 3.726275 4.819549 8.411594 22 C 7.906197 10.033707 4.865290 3.500815 9.112279 23 C 7.797014 10.015909 5.071484 2.586650 8.973898 24 C 6.909320 9.160137 4.230316 3.503487 8.102968 25 C 6.047962 8.252745 2.851618 4.822717 7.313968 26 C 3.660011 4.168026 4.416994 11.331584 4.287133 27 C 4.040345 4.525594 5.179528 11.554464 4.492811 28 C 5.013266 4.953491 6.521648 12.881407 5.162898 29 C 5.607318 5.082422 7.185223 13.935880 5.627319 30 C 5.335911 4.756029 6.661275 13.759929 5.457775 31 C 4.413721 4.287570 5.338181 12.519258 4.809559 32 H 2.093536 2.144024 6.855706 10.843439 1.077154 33 H 3.225135 2.145373 6.092411 12.481182 3.138842 34 H 3.450933 5.364177 1.995170 8.158932 4.689766 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317960 8.950324 3.339809 7.701482 8.554808 37 H 7.529106 9.441232 4.069136 5.620882 8.761753 38 H 8.758699 10.837797 5.823074 3.479429 9.931144 39 H 7.113818 9.371677 4.865504 3.484928 8.241178 40 H 5.540811 7.723248 2.495557 5.635667 6.799138 41 H 3.976288 4.878664 4.934906 10.782837 4.541106 42 H 6.520393 5.769586 8.253938 14.945239 6.396462 43 H 6.091414 5.237915 7.413481 14.645943 6.122051 44 H 3.279005 3.905812 3.767054 10.645557 4.105402 45 H 2.599795 4.192899 2.687523 8.939258 3.800783 46 H 5.620794 7.057153 2.928840 9.535607 6.701923 47 H 6.657603 7.844540 3.443105 10.479353 7.722727 48 H 5.898799 6.796931 4.135811 11.232175 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059633 4.642821 4.775275 3.903996 4.685478 18 C 6.701333 4.261537 4.243359 3.657515 4.328797 19 C 10.728992 8.843299 8.894510 8.885684 9.193775 20 C 7.539329 5.241584 5.256565 4.914256 5.440702 21 C 8.503616 6.289251 6.503708 6.129127 6.732221 22 C 9.460515 7.365744 7.566231 7.320384 7.834972 23 C 9.560187 7.552856 7.595951 7.511333 7.870761 24 C 8.714053 6.707596 6.562475 6.562979 6.804665 25 C 7.670185 5.508681 5.308914 5.204923 5.503904 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832046 4.404095 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707062 5.884522 34 H 4.661542 2.620550 1.920116 2.501497 3.035402 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929053 5.585203 5.825824 4.937391 5.690511 37 H 8.659594 6.449460 6.798041 6.300344 7.019206 38 H 10.274771 8.229358 8.528024 8.252156 8.814282 39 H 9.033122 7.165580 6.900373 7.033041 7.137524 40 H 7.147302 5.020251 4.586422 4.572749 4.724580 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774632 6.558645 11.440328 7.717162 32 H 7.043093 8.465486 7.693702 10.053685 7.990198 33 H 5.483048 7.204110 7.028730 11.452370 8.019251 34 H 2.498466 4.243899 3.233193 7.104562 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832548 6.940995 42 H 7.578770 9.968738 9.584197 13.946314 10.596233 43 H 6.468238 8.672352 8.596873 13.568339 9.808873 44 H 3.049301 4.665485 4.602088 9.545814 5.747069 45 H 2.623373 3.921543 3.446822 7.860631 4.308938 46 H 2.745621 4.789293 4.146993 8.477253 5.020539 47 H 2.700052 4.528904 4.396531 9.376482 5.559688 48 H 3.427317 5.715039 5.377687 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055096 9.015265 7.911966 6.700159 27 C 8.711417 9.628436 9.393110 8.173886 7.079440 28 C 10.088299 11.010348 10.757912 9.520395 8.445697 29 C 10.817759 11.836886 11.713372 10.535976 9.383833 30 C 10.270428 11.383240 11.420369 10.341303 9.107804 31 C 8.912952 10.044796 10.136569 9.106830 7.846111 32 H 8.879328 9.442939 9.191028 8.330427 7.694279 33 H 8.969992 10.022674 10.224542 9.403429 8.276899 34 H 5.160746 6.037924 5.861530 4.729844 3.552049 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733039 7.457226 6.460446 42 H 11.892837 12.903428 12.754391 11.557539 10.424638 43 H 10.976480 12.139622 12.262294 11.233661 9.970254 44 H 6.692574 7.867228 8.214283 7.467614 6.220826 45 H 5.283426 6.336362 6.570611 5.817248 4.652519 46 H 6.374902 7.348611 7.216848 6.058112 4.837735 47 H 6.758739 7.900337 8.039846 7.068836 5.767798 48 H 7.786844 8.873840 8.856171 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772242 6.334913 6.329214 33 H 3.348081 4.237513 4.660452 4.382060 3.515016 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235668 8.262804 9.533170 9.935399 9.105491 37 H 8.309223 9.146101 10.504749 11.118315 10.448015 38 H 10.029811 10.650166 12.032743 12.826656 12.324537 39 H 8.139324 8.219538 9.518580 10.628898 10.574000 40 H 5.883816 6.142772 7.490296 8.483730 8.304194 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324557 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774533 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756328 9.310282 8.046202 5.279225 5.197183 37 H 9.072865 9.301195 9.026155 5.700329 6.817860 38 H 10.971868 10.242491 10.818330 7.063395 8.931859 39 H 9.411369 8.364185 9.786879 4.994568 8.045869 40 H 7.099415 7.196737 7.761627 2.741973 5.591225 41 H 3.357700 5.078575 4.931268 3.150424 4.414838 42 H 3.376614 7.024977 5.155091 6.903201 5.941829 43 H 2.128704 7.013679 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252111 46 H 4.351665 7.432435 6.365632 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616004 5.752999 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941992 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843068 10.147175 7.398568 5.472354 42 H 10.990458 12.196730 13.897869 11.612044 9.505215 43 H 9.597242 11.068619 13.046744 11.520541 9.212936 44 H 5.528241 6.684858 8.665975 8.017221 5.814969 45 H 4.820996 5.454488 7.177324 6.353717 4.313713 46 H 5.806221 6.818425 8.372636 6.278728 3.955080 47 H 5.431134 6.955508 8.830813 7.476250 5.102181 48 H 6.719078 8.079680 9.865093 7.988512 5.618482 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187560 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245702470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847431705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 0.000002 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1103 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000001100 -0.000000273 2 9 0.000001318 0.000001501 0.000000477 3 9 0.000000614 0.000000416 0.000000180 4 8 -0.000000044 -0.000000151 -0.000000045 5 7 0.000001047 -0.000000034 0.000000560 6 7 0.000001286 -0.000001057 0.000000774 7 7 0.000001916 -0.000000674 0.000001227 8 7 -0.000000476 0.000000141 -0.000000431 9 7 -0.000002295 -0.000003075 -0.000000940 10 6 0.000001741 -0.000000888 0.000000888 11 6 0.000001933 0.000000034 0.000001015 12 6 0.000000768 0.000000133 0.000000422 13 6 0.000000291 0.000000473 0.000000059 14 6 -0.000000055 0.000000997 -0.000000035 15 6 -0.000000599 0.000001220 -0.000000425 16 6 -0.000000577 0.000000852 -0.000000403 17 6 -0.000000632 0.000000506 -0.000000463 18 6 -0.000000871 -0.000000118 -0.000000012 19 6 -0.000001913 -0.000002677 -0.000000729 20 6 -0.000001071 -0.000000676 -0.000000571 21 6 -0.000001232 -0.000000881 -0.000000696 22 6 -0.000001702 -0.000001438 -0.000000611 23 6 -0.000001767 -0.000001893 -0.000000817 24 6 -0.000001608 -0.000001670 -0.000000924 25 6 -0.000001422 -0.000001034 -0.000000561 26 6 0.000000548 0.000000810 0.000000187 27 6 0.000000358 0.000000461 0.000000299 28 6 0.000000689 0.000000723 0.000000357 29 6 0.000001095 0.000001315 0.000000472 30 6 0.000001275 0.000001525 0.000000702 31 6 0.000001114 0.000001195 0.000000478 32 1 0.000001728 -0.000001606 0.000001074 33 1 0.000002097 0.000000455 0.000001091 34 1 -0.000000270 -0.000000301 -0.000000091 35 1 0.000000302 0.000001389 0.000000029 36 1 -0.000000717 0.000000532 -0.000000460 37 1 -0.000001011 -0.000000605 -0.000000481 38 1 -0.000001571 -0.000001698 -0.000000648 39 1 -0.000001771 -0.000002042 -0.000000779 40 1 -0.000001235 -0.000000926 -0.000000615 41 1 0.000000136 0.000000003 0.000000048 42 1 0.000001346 0.000001470 0.000000562 43 1 0.000001668 0.000001958 0.000000698 44 1 0.000001114 0.000000613 0.000000518 45 1 0.000000615 -0.000000121 0.000000360 46 1 -0.000000865 0.000000742 -0.000000541 47 1 -0.000000834 0.000001582 -0.000000602 48 1 -0.000000398 0.000001419 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000060 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 2.96D-11 DEPred=-1.30D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.76793666D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88238 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 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0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 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-0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.704062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900822 8.090794 6.693992 2 9 0 -1.723549 11.016870 3.033732 3 9 0 2.311053 9.211218 -0.086331 4 8 0 1.182461 8.320918 4.470111 5 7 0 1.081563 11.278796 4.989408 6 7 0 2.355195 11.067752 5.378198 7 7 0 2.183481 13.004686 4.225263 8 7 0 -0.474359 7.323299 6.509530 9 7 0 3.564439 4.011096 12.041814 10 6 0 2.971883 12.129478 4.897472 11 6 0 1.001247 12.430678 4.301041 12 6 0 0.044806 10.309798 5.235373 13 6 0 0.064247 9.133158 4.230336 14 6 0 -1.252300 8.309449 4.388235 15 6 0 -1.246164 7.079342 3.480118 16 6 0 -1.420551 7.885665 5.816481 17 6 0 -2.169531 7.368956 8.064556 18 6 0 -0.874070 7.026961 7.792585 19 6 0 2.813732 4.524131 11.323235 20 6 0 0.071472 6.388579 8.713490 21 6 0 -0.191104 6.311911 10.084725 22 6 0 0.701788 5.700157 10.942720 23 6 0 1.886975 5.155164 10.439321 24 6 0 2.163026 5.231983 9.071981 25 6 0 1.260708 5.843407 8.221596 26 6 0 0.183183 9.635526 2.803987 27 6 0 1.216678 9.193182 1.984988 28 6 0 1.305847 9.653687 0.684404 29 6 0 0.399070 10.549165 0.148842 30 6 0 -0.633360 11.001727 0.958277 31 6 0 -0.719147 10.539136 2.255758 32 1 0 4.028247 12.280989 5.043764 33 1 0 0.073653 12.798916 3.895252 34 1 0 1.028591 7.882494 5.322452 35 1 0 -2.084132 8.959741 4.117390 36 1 0 -2.727649 7.220797 8.972555 37 1 0 -1.093732 6.747335 10.489804 38 1 0 0.493829 5.646989 12.001419 39 1 0 3.079544 4.811109 8.684792 40 1 0 1.467215 5.898236 7.163177 41 1 0 1.944535 8.498177 2.371658 42 1 0 0.505957 10.884669 -0.871740 43 1 0 -1.366760 11.708242 0.598903 44 1 0 -0.910020 10.827556 5.197729 45 1 0 0.190175 9.913090 6.237515 46 1 0 -0.388057 6.452607 3.714399 47 1 0 -2.155350 6.497345 3.620370 48 1 0 -1.183300 7.378049 2.435278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831707 0.000000 3 F 8.625066 5.410470 0.000000 4 O 4.655298 4.216187 4.777815 0.000000 5 N 5.378508 3.429567 5.616908 3.004811 0.000000 6 N 6.182175 4.704812 5.771459 3.121702 1.348271 7 N 7.489398 4.542691 5.744259 4.795797 2.185598 8 N 2.551627 5.223420 7.404602 2.810609 4.514157 9 N 9.329670 12.577330 13.255343 9.032113 10.426915 10 C 7.350313 5.172863 5.813023 4.229634 2.074951 11 C 6.307689 3.321060 5.597281 4.117226 1.344296 12 C 3.965888 2.911057 5.887553 2.415684 1.440250 13 C 3.993463 2.859449 4.867016 1.402722 2.492966 14 C 2.842877 3.063802 5.790717 2.436164 3.824310 15 C 3.753653 3.991401 5.469757 2.901692 5.033059 16 C 1.733004 4.199994 7.108105 2.962740 4.296273 17 C 1.712975 6.230198 9.481905 5.006208 5.942474 18 C 2.538971 6.267989 8.774583 4.116124 5.455310 19 C 8.173562 11.465533 12.345026 8.002622 9.420365 20 C 3.976234 7.543396 9.508936 4.793172 6.229228 21 C 4.690849 8.614031 10.868171 6.119369 7.228546 22 C 6.061818 9.833707 11.685771 6.999579 8.167458 23 C 6.750438 10.111292 11.288080 6.793365 8.237057 24 C 6.282530 9.221217 9.986535 5.628520 7.375697 25 C 4.970176 7.911033 9.025908 4.496423 6.326340 26 C 5.198982 2.365697 3.614112 2.345787 2.878105 27 C 6.351675 3.615334 2.342722 2.633980 3.659860 28 C 7.500256 4.068765 1.341735 4.015355 4.606988 29 C 7.731226 3.612042 2.345441 4.924648 4.942595 30 C 6.820068 2.344409 3.600931 4.776706 4.389504 31 C 5.518333 1.357313 4.053500 3.666055 3.355964 32 H 8.263956 6.222651 6.220138 4.910167 3.112923 33 H 6.232724 2.673545 5.807800 4.648912 2.126929 34 H 4.167108 4.757818 5.715343 0.970761 3.413003 35 H 2.839177 2.352894 6.087048 3.347108 4.019957 36 H 2.445146 7.119551 10.555269 6.063929 6.844188 37 H 4.413462 8.615022 11.380593 6.625249 7.451201 38 H 6.757560 10.685120 12.732624 8.021515 9.012822 39 H 7.105237 9.670350 9.842973 5.803553 7.712248 40 H 4.909907 7.309837 8.015191 3.633605 5.815877 41 H 6.505844 4.498556 2.585435 2.239572 3.915249 42 H 8.755123 4.498987 2.583734 5.963711 5.902518 43 H 7.251853 2.556108 4.497887 5.740970 5.045319 44 H 3.700264 2.319601 6.396026 3.345315 2.052661 45 H 3.617097 3.891644 6.706845 2.577472 2.053654 46 H 4.227957 4.804097 5.416703 2.555037 5.203607 47 H 3.541463 4.577849 6.407300 3.897237 5.934150 48 H 4.646991 3.727068 4.682897 3.259811 5.183532 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675338 0.000000 9 N 9.780718 11.995423 7.608465 0.000000 10 C 1.318585 1.356256 6.129818 10.830553 0.000000 11 C 2.202501 1.316399 5.756748 11.720873 2.080831 12 C 2.435732 3.585620 3.288188 9.919128 3.463119 13 C 3.210713 4.413604 2.959799 9.975272 4.228162 14 C 4.647825 5.820344 2.465274 10.012696 5.718013 15 C 5.699114 6.886756 3.135687 10.288764 6.730876 16 C 4.957219 6.459520 1.300712 8.866633 6.176407 17 C 6.432010 8.090138 2.300827 7.744173 7.689417 18 C 5.708363 7.603131 1.376161 6.844833 7.014893 19 C 8.852836 11.076924 6.466734 1.158931 9.957749 20 C 6.183382 8.269077 2.455417 5.378753 7.478790 21 C 7.159124 9.206801 3.726280 4.819549 8.411668 22 C 7.906247 10.033733 4.865295 3.500815 9.112329 23 C 7.796980 10.015858 5.071486 2.586650 8.973861 24 C 6.909208 9.160022 4.230314 3.503488 8.102852 25 C 6.047858 8.252642 2.851615 4.822718 7.313864 26 C 3.659981 4.168027 4.416990 11.331573 4.287111 27 C 4.040310 4.525605 5.179531 11.554468 4.492788 28 C 5.013224 4.953495 6.521651 12.881414 5.162864 29 C 5.607274 5.082412 7.185224 13.935878 5.627277 30 C 5.335871 4.756010 6.661270 13.759914 5.457734 31 C 4.413688 4.287556 5.338174 12.519237 4.809526 32 H 2.093536 2.144024 6.855699 10.843383 1.077154 33 H 3.225135 2.145373 6.092384 12.481100 3.138842 34 H 3.450921 5.364182 1.995171 8.158926 4.689763 35 H 5.073556 5.880964 3.315365 10.917506 6.018226 36 H 7.318044 8.950383 3.339809 7.701487 8.554889 37 H 7.529250 9.441347 4.069145 5.620880 8.761899 38 H 8.758790 10.837861 5.823079 3.479429 9.931237 39 H 7.113637 9.371501 4.865500 3.484930 8.240990 40 H 5.540628 7.723083 2.495550 5.635667 6.798958 41 H 3.976259 4.878685 4.934912 10.782851 4.541094 42 H 6.520347 5.769575 8.253939 14.945240 6.396417 43 H 6.091374 5.237888 7.413475 14.645920 6.122006 44 H 3.279007 3.905808 3.767019 10.645488 4.105402 45 H 2.599804 4.192898 2.687492 8.939188 3.800788 46 H 5.620784 7.057161 2.928875 9.535672 6.701920 47 H 6.657596 7.844542 3.443134 10.479415 7.722722 48 H 5.898781 6.796933 4.135833 11.232227 6.775251 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428790 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861874 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891605 2.505338 1.499263 2.477733 17 C 7.059667 4.642857 4.775292 3.903995 4.685462 18 C 6.701332 4.261536 4.243363 3.657518 4.328807 19 C 10.728924 8.843244 8.894494 8.885690 9.193822 20 C 7.539306 5.241562 5.256561 4.914259 5.440726 21 C 8.503646 6.289274 6.503730 6.129135 6.732231 22 C 9.460523 7.365747 7.566245 7.320392 7.834992 23 C 9.560131 7.552809 7.595938 7.511339 7.870803 24 C 8.713943 6.707505 6.562436 6.562981 6.804722 25 C 7.670085 5.508593 5.308873 5.204923 5.503958 26 C 3.274641 2.526940 1.516902 2.515737 3.005705 27 C 3.986464 3.631131 2.524537 3.557025 3.573419 28 C 4.569959 4.767811 3.792909 4.697814 4.577776 29 C 4.598203 5.104468 4.333103 5.071075 5.083687 30 C 3.985964 4.385456 3.832046 4.404096 4.703224 31 C 3.274274 3.084530 2.547437 3.131008 3.707692 32 H 3.120380 4.448607 5.126773 6.639806 7.571098 33 H 1.077356 2.827095 3.681053 4.707069 5.884538 34 H 4.661546 2.620539 1.920114 2.501502 3.035417 35 H 4.647654 2.757701 2.158324 1.090038 2.155042 36 H 7.929096 5.585246 5.825843 4.937390 5.690490 37 H 8.659683 6.449532 6.798088 6.300357 7.019200 38 H 10.274810 8.229386 8.528050 8.252165 8.814294 39 H 9.032963 7.165453 6.900312 7.033041 7.137595 40 H 7.147150 5.020116 4.586349 4.572747 4.724655 41 H 4.480723 3.884817 2.719075 3.784435 3.663651 42 H 5.421542 6.151420 5.412401 6.114782 6.040622 43 H 4.453673 5.044305 4.676125 5.091555 5.453683 44 H 2.650847 1.086822 2.180831 2.667077 4.136700 45 H 3.278112 1.087565 2.157062 2.841168 4.206713 46 H 6.165359 4.168772 2.766970 2.156115 1.088133 47 H 6.755135 4.688680 3.499454 2.165372 1.088582 48 H 5.812261 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222837 1.367169 0.000000 19 C 7.717086 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219826 0.000000 21 C 4.712340 3.018708 2.496326 3.709327 1.398252 22 C 5.963145 4.394678 3.763919 2.447068 2.416752 23 C 6.306030 5.195732 4.258192 1.427721 2.792106 24 C 5.521080 4.934837 3.752699 2.447983 2.416781 25 C 4.140597 3.757460 2.478331 3.711138 1.397661 26 C 3.835244 6.192430 5.727871 10.277341 6.743691 27 C 4.831658 7.194120 6.541554 10.561888 7.379026 28 C 6.074320 8.471416 7.885301 11.906755 8.755046 29 C 6.521303 8.908983 8.511970 12.922798 9.527381 30 C 5.825089 8.127487 7.909771 12.699373 9.051036 31 C 4.495734 6.774643 6.558646 11.440309 7.717156 32 H 7.043107 8.465560 7.693734 10.053639 7.990210 33 H 5.483047 7.204127 7.028717 11.452295 8.019217 34 H 2.498474 4.243918 3.233205 7.104557 3.827139 35 H 2.116812 4.256526 4.325154 9.776908 5.690487 36 H 3.480138 1.076062 2.205824 6.595803 2.931685 37 H 4.821053 2.724993 2.720557 4.572256 2.154460 38 H 6.850545 5.055447 4.635703 2.665088 3.396883 39 H 6.158812 5.871973 4.619209 2.667283 3.396724 40 H 3.755350 4.025099 2.674283 4.583378 2.142896 41 H 4.854460 7.114054 6.284541 9.832562 6.941008 42 H 7.578771 9.968744 9.584202 13.946315 10.596237 43 H 6.468239 8.672359 8.596872 13.568319 9.808866 44 H 3.049298 4.665509 4.602075 9.545749 5.747035 45 H 2.623387 3.921595 3.446826 7.860566 4.308912 46 H 2.745624 4.789282 4.147011 8.477315 5.020576 47 H 2.700049 4.528874 4.396539 9.376539 5.559715 48 H 3.427316 5.715024 5.377697 10.154649 6.478383 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012219 9.055112 9.015258 7.911935 6.700127 27 C 8.711447 9.628463 9.393116 8.173869 7.079421 28 C 10.088328 11.010374 10.757920 9.520382 8.445681 29 C 10.817782 11.836906 11.713372 10.535956 9.383813 30 C 10.270444 11.383250 11.420358 10.341272 9.107775 31 C 8.912967 10.044804 10.136554 9.106793 7.846076 32 H 8.879420 9.443006 9.190999 8.330310 7.694176 33 H 8.970000 10.022662 10.224477 9.403323 8.276803 34 H 5.160778 6.037947 5.861527 4.729812 3.552012 35 H 6.797327 8.060483 8.379220 7.515484 6.143615 36 H 2.914971 4.237326 5.264314 5.280527 4.285806 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296512 9.101452 8.733054 7.457217 6.460432 42 H 11.892861 12.903449 12.754393 11.557522 10.424621 43 H 10.976492 12.139626 12.262278 11.233627 9.970222 44 H 6.692579 7.867215 8.214225 7.467521 6.220737 45 H 5.283454 6.336364 6.570553 5.817139 4.652412 46 H 6.374923 7.348644 7.216905 6.058187 4.837807 47 H 6.758737 7.900351 8.039896 7.068916 5.767873 48 H 7.786857 8.873863 8.856213 7.736234 6.466048 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398611 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176832 5.176445 5.772192 6.334856 6.329162 33 H 3.348118 4.237562 4.660506 4.382107 3.515050 34 H 3.182845 3.590535 4.972473 5.854372 5.615846 35 H 2.705999 3.936620 4.874311 4.943878 4.031679 36 H 7.235682 8.262815 9.533179 9.935408 9.105500 37 H 8.309268 9.146149 10.504796 11.118357 10.448053 38 H 10.029839 10.650205 12.032781 12.826687 12.324559 39 H 8.139273 8.219501 9.518549 10.628861 10.573951 40 H 5.883759 6.142726 7.490258 8.483689 8.304145 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888949 4.185178 5.163151 5.223263 4.252038 45 H 3.444736 4.433504 5.670014 6.125371 5.452861 46 H 3.359485 3.616184 4.721980 5.487673 5.324554 47 H 3.997924 4.616555 5.528316 5.915557 5.449097 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774494 0.000000 33 H 2.902254 4.150439 0.000000 34 H 4.417799 5.331263 5.207689 0.000000 35 H 2.797024 7.017837 4.409608 3.507375 0.000000 36 H 7.756340 9.310374 8.046224 5.279246 5.197180 37 H 9.072903 9.301363 9.026214 5.700383 6.817866 38 H 10.971887 10.242608 10.818343 7.063430 8.931860 39 H 9.411314 8.363984 9.786733 4.994512 8.045860 40 H 7.099359 7.196551 7.761491 2.741886 5.591217 41 H 3.357700 5.078550 4.931318 3.150429 4.414836 42 H 3.376614 7.024914 5.155137 6.903203 5.941828 43 H 2.128704 7.013625 3.759026 6.533450 4.522016 44 H 2.962230 5.150015 2.559359 3.528053 2.456502 45 H 4.131971 4.665060 3.718570 2.379833 3.252119 46 H 4.351663 7.432428 6.365652 2.576296 3.053653 47 H 4.501213 8.585654 6.689829 3.866936 2.513065 48 H 3.200021 7.615985 5.753021 3.671879 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.279450 0.000000 38 H 4.693486 2.452772 0.000000 39 H 6.293878 4.941991 4.287730 0.000000 40 H 4.756038 4.283207 4.941577 2.469162 0.000000 41 H 8.187359 8.843122 10.147221 7.398538 5.472310 42 H 10.990465 12.196771 13.897901 11.612010 9.505179 43 H 9.597251 11.068652 13.046760 11.520489 9.212887 44 H 5.528273 6.684909 8.665983 8.017098 5.814846 45 H 4.821056 5.454575 7.177354 6.353569 4.313553 46 H 5.806205 6.818428 8.372660 6.278820 3.955178 47 H 5.431095 6.955476 8.830811 7.476354 5.102292 48 H 6.719058 8.079679 9.865109 7.988582 5.618550 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643400 6.232712 4.704616 0.000000 45 H 4.474886 7.182283 6.118869 1.768567 0.000000 46 H 3.380576 6.440117 6.187558 4.648966 4.321506 47 H 4.729870 6.819840 6.074914 4.773848 4.900842 48 H 3.322963 5.107479 4.707069 4.427743 4.771778 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8248417206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7850146444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 -0.000027 0.000032 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3015 1523. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000351 0.000001198 -0.000000200 2 9 0.000001128 0.000001548 0.000000598 3 9 0.000000397 0.000000509 0.000000357 4 8 0.000000082 -0.000000142 0.000000070 5 7 0.000001095 -0.000000401 0.000001001 6 7 0.000001216 -0.000000885 0.000000462 7 7 0.000002391 -0.000000650 0.000000993 8 7 -0.000000516 -0.000000011 -0.000000359 9 7 -0.000002381 -0.000003022 -0.000001046 10 6 0.000001534 -0.000000818 0.000001219 11 6 0.000001800 -0.000000148 0.000000953 12 6 0.000000989 0.000000309 0.000000403 13 6 0.000000202 0.000000438 0.000000278 14 6 0.000000125 0.000001007 -0.000000175 15 6 -0.000000618 0.000001157 -0.000000397 16 6 -0.000000400 0.000000688 0.000000060 17 6 -0.000000698 0.000000626 -0.000000344 18 6 -0.000000755 0.000000060 -0.000000769 19 6 -0.000002265 -0.000002490 -0.000001043 20 6 -0.000001111 -0.000000682 -0.000000465 21 6 -0.000001137 -0.000000921 -0.000000366 22 6 -0.000001344 -0.000001548 -0.000000790 23 6 -0.000001647 -0.000001954 -0.000000636 24 6 -0.000001748 -0.000001711 -0.000000554 25 6 -0.000001140 -0.000001230 -0.000000683 26 6 0.000000808 0.000000518 0.000000281 27 6 0.000000528 0.000000369 0.000000188 28 6 0.000000782 0.000000755 0.000000116 29 6 0.000001209 0.000001185 0.000000529 30 6 0.000001302 0.000001553 0.000000509 31 6 0.000000934 0.000001458 0.000000346 32 1 0.000001735 -0.000001595 0.000001080 33 1 0.000001909 0.000000603 0.000000959 34 1 -0.000000324 -0.000000280 -0.000000220 35 1 0.000000178 0.000001455 -0.000000026 36 1 -0.000000742 0.000000498 -0.000000426 37 1 -0.000001021 -0.000000539 -0.000000505 38 1 -0.000001576 -0.000001656 -0.000000738 39 1 -0.000001850 -0.000002035 -0.000000795 40 1 -0.000001296 -0.000000935 -0.000000581 41 1 0.000000093 0.000000061 0.000000109 42 1 0.000001345 0.000001459 0.000000603 43 1 0.000001631 0.000001970 0.000000713 44 1 0.000000996 0.000000658 0.000000511 45 1 0.000000585 -0.000000198 0.000000295 46 1 -0.000000868 0.000000766 -0.000000538 47 1 -0.000000846 0.000001592 -0.000000588 48 1 -0.000000362 0.000001409 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000001041 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 0.000000076 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -3.50D-11 DEPred=-3.70D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.18283582D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43690 0.56310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60810 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-0.00000 3.14074 D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.053165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900804 8.090834 6.694007 2 9 0 -1.723564 11.016854 3.033712 3 9 0 2.311075 9.211222 -0.086316 4 8 0 1.182468 8.320943 4.470126 5 7 0 1.081540 11.278817 4.989410 6 7 0 2.355166 11.067790 5.378230 7 7 0 2.183461 13.004702 4.225257 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564425 4.011036 12.041790 10 6 0 2.971855 12.129514 4.897499 11 6 0 1.001229 12.430686 4.301021 12 6 0 0.044787 10.309814 5.235369 13 6 0 0.064246 9.133169 4.230339 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246139 7.079333 3.480128 16 6 0 -1.420545 7.885671 5.816485 17 6 0 -2.169514 7.368994 8.064570 18 6 0 -0.874061 7.026972 7.792590 19 6 0 2.813722 4.524084 11.323217 20 6 0 0.071477 6.388578 8.713489 21 6 0 -0.191075 6.311948 10.084731 22 6 0 0.701812 5.700178 10.942721 23 6 0 1.886970 5.155134 10.439309 24 6 0 2.162997 5.231916 9.071962 25 6 0 1.260684 5.843355 8.221582 26 6 0 0.183185 9.635528 2.803988 27 6 0 1.216689 9.193190 1.984997 28 6 0 1.305859 9.653687 0.684410 29 6 0 0.399076 10.549151 0.148837 30 6 0 -0.633363 11.001708 0.958263 31 6 0 -0.719152 10.539125 2.255747 32 1 0 4.028215 12.281036 5.043811 33 1 0 0.073641 12.798910 3.895206 34 1 0 1.028593 7.882511 5.322462 35 1 0 -2.084131 8.959729 4.117382 36 1 0 -2.727626 7.220848 8.972575 37 1 0 -1.093679 6.747413 10.489818 38 1 0 0.493873 5.647039 12.001424 39 1 0 3.079493 4.811001 8.684764 40 1 0 1.467172 5.898156 7.163159 41 1 0 1.944552 8.498195 2.371677 42 1 0 0.505965 10.884648 -0.871747 43 1 0 -1.366769 11.708211 0.598880 44 1 0 -0.910042 10.827565 5.197713 45 1 0 0.190149 9.913112 6.237514 46 1 0 -0.388028 6.452608 3.714420 47 1 0 -2.155321 6.497329 3.620378 48 1 0 -1.183270 7.378033 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831692 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655288 4.216188 4.777815 0.000000 5 N 5.378471 3.429576 5.616912 3.004806 0.000000 6 N 6.182132 4.704827 5.771486 3.121705 1.348271 7 N 7.489364 4.542704 5.744252 4.795784 2.185598 8 N 2.551627 5.223428 7.404597 2.810610 4.514170 9 N 9.329669 12.577352 13.255330 9.032116 10.426956 10 C 7.350273 5.172879 5.813044 4.229630 2.074952 11 C 6.307659 3.321068 5.597265 4.117211 1.344296 12 C 3.965855 2.911059 5.887555 2.415683 1.440250 13 C 3.993450 2.859449 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790717 2.436165 3.824310 15 C 3.753674 3.991402 5.469757 2.901693 5.033059 16 C 1.733004 4.199994 7.108103 2.962739 4.296268 17 C 1.712975 6.230192 9.481900 5.006198 5.942447 18 C 2.538971 6.267992 8.774577 4.116119 5.455307 19 C 8.173561 11.465553 12.345014 8.002624 9.420402 20 C 3.976234 7.543406 9.508927 4.793169 6.229239 21 C 4.690851 8.614031 10.868153 6.119352 7.228529 22 C 6.061819 9.833713 11.685752 6.999566 8.167454 23 C 6.750438 10.111310 11.288069 6.793366 8.237087 24 C 6.282529 9.221243 9.986534 5.628536 7.375756 25 C 4.970175 7.911057 9.025909 4.496441 6.326395 26 C 5.198973 2.365697 3.614112 2.345787 2.878109 27 C 6.351670 3.615334 2.342722 2.633980 3.659864 28 C 7.500252 4.068765 1.341734 4.015355 4.606994 29 C 7.731221 3.612043 2.345440 4.924648 4.942603 30 C 6.820061 2.344409 3.600930 4.776706 4.389514 31 C 5.518322 1.357313 4.053500 3.666055 3.355973 32 H 8.263912 6.222669 6.220171 4.910166 3.112924 33 H 6.232703 2.673544 5.807764 4.648894 2.126929 34 H 4.167096 4.757820 5.715340 0.970761 3.413007 35 H 2.839178 2.352894 6.087048 3.347109 4.019960 36 H 2.445146 7.119543 10.555265 6.063917 6.844155 37 H 4.413464 8.615010 11.380568 6.625220 7.451153 38 H 6.757562 10.685120 12.732600 8.021495 9.012803 39 H 7.105235 9.670385 9.842980 5.803582 7.712333 40 H 4.909904 7.309869 8.015202 3.633645 5.815961 41 H 6.505840 4.498556 2.585435 2.239571 3.915249 42 H 8.755119 4.498988 2.583733 5.963711 5.902527 43 H 7.251845 2.556108 4.497887 5.740970 5.045330 44 H 3.700233 2.319601 6.396024 3.345315 2.052661 45 H 3.617053 3.891644 6.706848 2.577472 2.053653 46 H 4.227974 4.804098 5.416705 2.555039 5.203607 47 H 3.541496 4.577848 6.407299 3.897239 5.934151 48 H 4.647011 3.727069 4.682895 3.259810 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675349 0.000000 9 N 9.780752 11.995469 7.608464 0.000000 10 C 1.318585 1.356256 6.129825 10.830591 0.000000 11 C 2.202501 1.316399 5.756762 11.720920 2.080831 12 C 2.435732 3.585620 3.288205 9.919164 3.463119 13 C 3.210720 4.413600 2.959804 9.975283 4.228165 14 C 4.647829 5.820343 2.465272 10.012692 5.718015 15 C 5.699121 6.886753 3.135671 10.288734 6.730880 16 C 4.957211 6.459515 1.300712 8.866632 6.176400 17 C 6.431971 8.090113 2.300827 7.744172 7.689380 18 C 5.708349 7.603128 1.376160 6.844832 7.014881 19 C 8.852866 11.076965 6.466733 1.158931 9.957782 20 C 6.183382 8.269087 2.455417 5.378752 7.478791 21 C 7.159087 9.206781 3.726278 4.819549 8.411633 22 C 7.906225 10.033727 4.865293 3.500815 9.112308 23 C 7.797002 10.015891 5.071485 2.586650 8.973885 24 C 6.909270 9.160086 4.230315 3.503488 8.102916 25 C 6.047914 8.252698 2.851616 4.822717 7.313920 26 C 3.660000 4.168026 4.416992 11.331579 4.287125 27 C 4.040332 4.525598 5.179529 11.554465 4.492803 28 C 5.013250 4.953492 6.521649 12.881409 5.162885 29 C 5.607302 5.082417 7.185223 13.935879 5.627303 30 C 5.335896 4.756021 6.661273 13.759923 5.457759 31 C 4.413708 4.287564 5.338178 12.519250 4.809546 32 H 2.093536 2.144024 6.855704 10.843418 1.077154 33 H 3.225135 2.145373 6.092401 12.481151 3.138842 34 H 3.450929 5.364179 1.995170 8.158930 4.689765 35 H 5.073560 5.880968 3.315367 10.917508 6.018232 36 H 7.317996 8.950351 3.339809 7.701485 8.554843 37 H 7.529179 9.441295 4.069141 5.620881 8.761827 38 H 8.758748 10.837836 5.823077 3.479429 9.931195 39 H 7.113734 9.371595 4.865502 3.484929 8.241091 40 H 5.540724 7.723168 2.495552 5.635667 6.799052 41 H 3.976278 4.878672 4.934908 10.782842 4.541102 42 H 6.520375 5.769581 8.253938 14.945239 6.396445 43 H 6.091398 5.237903 7.413479 14.645934 6.122033 44 H 3.279006 3.905811 3.767041 10.645530 4.105402 45 H 2.599798 4.192899 2.687511 8.939231 3.800785 46 H 5.620790 7.057155 2.928853 9.535631 6.701922 47 H 6.657601 7.844540 3.443116 10.479376 7.722725 48 H 5.898792 6.796931 4.135819 11.232194 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059649 4.642837 4.775283 3.903996 4.685471 18 C 6.701335 4.261538 4.243361 3.657517 4.328800 19 C 10.728966 8.843278 8.894504 8.885686 9.193793 20 C 7.539322 5.241577 5.256564 4.914257 5.440710 21 C 8.503637 6.289267 6.503721 6.129131 6.732223 22 C 9.460526 7.365751 7.566240 7.320388 7.834978 23 C 9.560166 7.552838 7.595946 7.511335 7.870777 24 C 8.714004 6.707556 6.562457 6.562979 6.804687 25 C 7.670140 5.508642 5.308895 5.204922 5.503926 26 C 3.274631 2.526941 1.516902 2.515737 3.005706 27 C 3.986448 3.631132 2.524537 3.557025 3.573419 28 C 4.569945 4.767813 3.792909 4.697813 4.577776 29 C 4.598195 5.104470 4.333103 5.071075 5.083686 30 C 3.985963 4.385458 3.832046 4.404095 4.703224 31 C 3.274273 3.084531 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126778 6.639809 7.571104 33 H 1.077356 2.827095 3.681040 4.707065 5.884527 34 H 4.661543 2.620546 1.920115 2.501498 3.035407 35 H 4.647657 2.757701 2.158324 1.090038 2.155043 36 H 7.929073 5.585221 5.825833 4.937391 5.690501 37 H 8.659645 6.449500 6.798066 6.300351 7.019201 38 H 10.274799 8.229378 8.528039 8.252160 8.814284 39 H 9.033049 7.165522 6.900344 7.033039 7.137553 40 H 7.147229 5.020187 4.586386 4.572746 4.724611 41 H 4.480704 3.884817 2.719075 3.784435 3.663651 42 H 5.421536 6.151421 5.412401 6.114782 6.040621 43 H 4.453677 5.044307 4.676125 5.091554 5.453683 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157061 2.841164 4.206709 46 H 6.165351 4.168771 2.766972 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447983 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277347 6.743692 27 C 4.831656 7.194113 6.541549 10.561885 7.379022 28 C 6.074319 8.471411 7.885297 11.906750 8.755041 29 C 6.521302 8.908978 8.511967 12.922799 9.527380 30 C 5.825088 8.127483 7.909771 12.699381 9.051038 31 C 4.495733 6.774637 6.558646 11.440320 7.717160 32 H 7.043099 8.465518 7.693717 10.053668 7.990205 33 H 5.483048 7.204119 7.028727 11.452342 8.019240 34 H 2.498469 4.243907 3.233198 7.104560 3.827136 35 H 2.116813 4.256528 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595801 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284534 9.832553 6.941000 42 H 7.578770 9.968740 9.584199 13.946314 10.596234 43 H 6.468238 8.672355 8.596873 13.568331 9.808870 44 H 3.049300 4.665496 4.602085 9.545789 5.747057 45 H 2.623379 3.921566 3.446825 7.860606 4.308929 46 H 2.745622 4.789287 4.146998 8.477276 5.020552 47 H 2.700051 4.528890 4.396533 9.376503 5.559698 48 H 3.427316 5.715033 5.377690 10.154619 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015262 7.911951 6.700143 27 C 8.711431 9.628449 9.393112 8.173876 7.079429 28 C 10.088313 11.010361 10.757915 9.520387 8.445687 29 C 10.817771 11.836896 11.713372 10.535966 9.383822 30 C 10.270437 11.383247 11.420365 10.341288 9.107789 31 C 8.912961 10.044802 10.136564 9.106812 7.846094 32 H 8.879375 9.442975 9.191018 8.330374 7.694231 33 H 8.970004 10.022677 10.224518 9.403383 8.276856 34 H 5.160762 6.037936 5.861529 4.729828 3.552031 35 H 6.797327 8.060484 8.379221 7.515487 6.143617 36 H 2.914975 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296492 9.101434 8.733045 7.457219 6.460437 42 H 11.892849 12.903439 12.754392 11.557529 10.424628 43 H 10.976488 12.139627 12.262288 11.233645 9.970238 44 H 6.692582 7.867228 8.214261 7.467574 6.220787 45 H 5.283445 6.336369 6.570589 5.817200 4.652472 46 H 6.374907 7.348621 7.216869 6.058141 4.837764 47 H 6.758734 7.900339 8.039865 7.068869 5.767829 48 H 7.786847 8.873847 8.856186 7.736200 6.466017 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398611 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176849 5.176467 5.772223 6.334891 6.329193 33 H 3.348094 4.237531 4.660472 4.382077 3.515028 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.705999 3.936620 4.874311 4.943878 4.031679 36 H 7.235674 8.262808 9.533173 9.935403 9.105495 37 H 8.309247 9.146125 10.504773 11.118338 10.448036 38 H 10.029826 10.650186 12.032762 12.826672 12.324551 39 H 8.139299 8.219518 9.518563 10.628878 10.573975 40 H 5.883787 6.142747 7.490275 8.483708 8.304169 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185177 5.163150 5.223261 4.252036 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359487 3.616186 4.721982 5.487675 5.324556 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042590 3.799991 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902236 4.150439 0.000000 34 H 4.417799 5.331266 5.207684 0.000000 35 H 2.797024 7.017843 4.409609 3.507373 0.000000 36 H 7.756334 9.310321 8.046214 5.279233 5.197182 37 H 9.072887 9.301278 9.026193 5.700356 6.817865 38 H 10.971880 10.242552 10.818347 7.063413 8.931861 39 H 9.411342 8.364091 9.786812 4.994541 8.045864 40 H 7.099387 7.196647 7.761562 2.741930 5.591219 41 H 3.357700 5.078566 4.931287 3.150426 4.414836 42 H 3.376614 7.024953 5.155108 6.903202 5.941828 43 H 2.128704 7.013658 3.759011 6.533450 4.522015 44 H 2.962229 5.150014 2.559367 3.528060 2.456504 45 H 4.131972 4.665055 3.718577 2.379842 3.252115 46 H 4.351665 7.432432 6.365639 2.576283 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200022 7.615997 5.753007 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187351 8.843094 10.147197 7.398551 5.472330 42 H 10.990461 12.196752 13.897886 11.612025 9.505195 43 H 9.597246 11.068639 13.046755 11.520515 9.212911 44 H 5.528255 6.684889 8.665986 8.017166 5.814911 45 H 4.821022 5.454535 7.177345 6.353650 4.313638 46 H 5.806213 6.818422 8.372642 6.278765 3.955121 47 H 5.431117 6.955490 8.830807 7.476294 5.102230 48 H 6.719069 8.079678 9.865097 7.988540 5.618510 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643398 6.232710 4.704615 0.000000 45 H 4.474888 7.182285 6.118870 1.768568 0.000000 46 H 3.380579 6.440119 6.187559 4.648968 4.321502 47 H 4.729870 6.819839 6.074912 4.773850 4.900837 48 H 3.322962 5.107478 4.707070 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246583448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848312672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000013 0.000016 -0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2218 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2569 2445. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001191 -0.000000209 2 9 0.000001170 0.000001555 0.000000562 3 9 0.000000464 0.000000488 0.000000311 4 8 -0.000000047 -0.000000132 0.000000018 5 7 0.000001425 -0.000000393 0.000000854 6 7 0.000001083 -0.000000818 0.000000598 7 7 0.000002250 -0.000000469 0.000001128 8 7 -0.000000599 0.000000102 -0.000000319 9 7 -0.000002350 -0.000003048 -0.000000994 10 6 0.000001577 -0.000001140 0.000001064 11 6 0.000001771 -0.000000040 0.000000980 12 6 0.000000932 0.000000247 0.000000410 13 6 0.000000334 0.000000346 0.000000184 14 6 -0.000000038 0.000001004 -0.000000163 15 6 -0.000000592 0.000001194 -0.000000402 16 6 -0.000000195 0.000000610 -0.000000077 17 6 -0.000000717 0.000000522 -0.000000346 18 6 -0.000000738 0.000000067 -0.000000700 19 6 -0.000002231 -0.000002456 -0.000001039 20 6 -0.000001121 -0.000000681 -0.000000479 21 6 -0.000001180 -0.000000925 -0.000000401 22 6 -0.000001329 -0.000001594 -0.000000745 23 6 -0.000001694 -0.000001953 -0.000000698 24 6 -0.000001660 -0.000001743 -0.000000503 25 6 -0.000001211 -0.000001149 -0.000000684 26 6 0.000000694 0.000000632 0.000000319 27 6 0.000000517 0.000000421 0.000000130 28 6 0.000000759 0.000000707 0.000000270 29 6 0.000001173 0.000001238 0.000000515 30 6 0.000001330 0.000001563 0.000000467 31 6 0.000000972 0.000001337 0.000000419 32 1 0.000001728 -0.000001571 0.000001063 33 1 0.000001914 0.000000557 0.000000990 34 1 -0.000000296 -0.000000275 -0.000000156 35 1 0.000000222 0.000001451 -0.000000013 36 1 -0.000000744 0.000000529 -0.000000429 37 1 -0.000001030 -0.000000567 -0.000000510 38 1 -0.000001590 -0.000001661 -0.000000746 39 1 -0.000001863 -0.000002006 -0.000000800 40 1 -0.000001286 -0.000000915 -0.000000593 41 1 0.000000091 0.000000037 0.000000069 42 1 0.000001332 0.000001466 0.000000595 43 1 0.000001642 0.000001967 0.000000714 44 1 0.000000977 0.000000655 0.000000506 45 1 0.000000589 -0.000000135 0.000000322 46 1 -0.000000864 0.000000757 -0.000000530 47 1 -0.000000843 0.000001592 -0.000000595 48 1 -0.000000391 0.000001436 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000042 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 8.19D-12 DEPred=-4.05D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.07106586D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08049 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11532 0.00000 0.00000 -0.00000 -0.00000 -3.11532 D5 1.20134 0.00000 0.00000 -0.00000 -0.00000 1.20134 D6 -0.89673 0.00000 0.00000 -0.00000 -0.00000 -0.89673 D7 -2.97703 0.00000 0.00000 -0.00000 -0.00000 -2.97703 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00843 0.00000 0.00000 -0.00000 -0.00000 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D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.033306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900808 8.090829 6.694006 2 9 0 -1.723564 11.016856 3.033712 3 9 0 2.311073 9.211219 -0.086316 4 8 0 1.182465 8.320941 4.470126 5 7 0 1.081543 11.278814 4.989411 6 7 0 2.355168 11.067784 5.378231 7 7 0 2.183468 13.004696 4.225258 8 7 0 -0.474357 7.323295 6.509529 9 7 0 3.564430 4.011046 12.041790 10 6 0 2.971860 12.129506 4.897501 11 6 0 1.001235 12.430683 4.301022 12 6 0 0.044787 10.309814 5.235369 13 6 0 0.064244 9.133169 4.230339 14 6 0 -1.252296 8.309448 4.388236 15 6 0 -1.246145 7.079336 3.480127 16 6 0 -1.420548 7.885671 5.816485 17 6 0 -2.169517 7.368989 8.064569 18 6 0 -0.874063 7.026971 7.792589 19 6 0 2.813726 4.524091 11.323217 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191080 6.311939 10.084730 22 6 0 0.701809 5.700171 10.942719 23 6 0 1.886973 5.155138 10.439309 24 6 0 2.163004 5.231930 9.071963 25 6 0 1.260690 5.843366 8.221584 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216687 9.193188 1.984997 28 6 0 1.305858 9.653685 0.684410 29 6 0 0.399076 10.549150 0.148837 30 6 0 -0.633363 11.001709 0.958263 31 6 0 -0.719152 10.539126 2.255747 32 1 0 4.028220 12.281025 5.043813 33 1 0 0.073648 12.798910 3.895206 34 1 0 1.028590 7.882510 5.322462 35 1 0 -2.084133 8.959732 4.117384 36 1 0 -2.727629 7.220841 8.972574 37 1 0 -1.093689 6.747395 10.489816 38 1 0 0.493866 5.647025 12.001422 39 1 0 3.079504 4.811024 8.684766 40 1 0 1.467180 5.898174 7.163161 41 1 0 1.944549 8.498192 2.371677 42 1 0 0.505966 10.884648 -0.871747 43 1 0 -1.366768 11.708213 0.598880 44 1 0 -0.910041 10.827567 5.197712 45 1 0 0.190147 9.913112 6.237514 46 1 0 -0.388034 6.452609 3.714417 47 1 0 -2.155326 6.497332 3.620378 48 1 0 -1.183276 7.378037 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831696 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378477 3.429578 5.616912 3.004805 0.000000 6 N 6.182136 4.704829 5.771486 3.121704 1.348271 7 N 7.489371 4.542707 5.744252 4.795783 2.185598 8 N 2.551627 5.223429 7.404596 2.810609 4.514168 9 N 9.329669 12.577349 13.255326 9.032113 10.426947 10 C 7.350277 5.172882 5.813043 4.229628 2.074951 11 C 6.307666 3.321071 5.597263 4.117210 1.344296 12 C 3.965860 2.911059 5.887554 2.415683 1.440250 13 C 3.993452 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753671 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296269 17 C 1.712975 6.230195 9.481900 5.006198 5.942451 18 C 2.538971 6.267994 8.774576 4.116118 5.455307 19 C 8.173561 11.465552 12.345010 8.002621 9.420394 20 C 3.976234 7.543407 9.508925 4.793167 6.229237 21 C 4.690851 8.614035 10.868154 6.119354 7.228533 22 C 6.061819 9.833715 11.685752 6.999567 8.167455 23 C 6.750438 10.111309 11.288066 6.793364 8.237081 24 C 6.282529 9.221239 9.986528 5.628531 7.375744 25 C 4.970175 7.911054 9.025903 4.496436 6.326383 26 C 5.198975 2.365698 3.614112 2.345787 2.878109 27 C 6.351671 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068766 1.341734 4.015355 4.606994 29 C 7.731224 3.612043 2.345440 4.924647 4.942604 30 C 6.820064 2.344410 3.600930 4.776706 4.389515 31 C 5.518326 1.357313 4.053500 3.666055 3.355974 32 H 8.263916 6.222672 6.220171 4.910164 3.112923 33 H 6.232711 2.673547 5.807763 4.648893 2.126930 34 H 4.167097 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119547 10.555265 6.063918 6.844160 37 H 4.413464 8.615018 11.380571 6.625224 7.451164 38 H 6.757562 10.685125 12.732601 8.021497 9.012808 39 H 7.105236 9.670379 9.842971 5.803574 7.712315 40 H 4.909904 7.309863 8.015194 3.633635 5.815942 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902527 43 H 7.251849 2.556108 4.497887 5.740971 5.045332 44 H 3.700241 2.319600 6.396023 3.345315 2.052662 45 H 3.617057 3.891644 6.706848 2.577472 2.053653 46 H 4.227972 4.804097 5.416704 2.555039 5.203606 47 H 3.541492 4.577848 6.407300 3.897239 5.934151 48 H 4.647008 3.727067 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675346 0.000000 9 N 9.780741 11.995456 7.608464 0.000000 10 C 1.318584 1.356256 6.129822 10.830577 0.000000 11 C 2.202501 1.316399 5.756760 11.720911 2.080831 12 C 2.435731 3.585620 3.288204 9.919160 3.463119 13 C 3.210720 4.413600 2.959803 9.975280 4.228164 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699120 6.886753 3.135673 10.288737 6.730879 16 C 4.957210 6.459516 1.300712 8.866631 6.176400 17 C 6.431973 8.090117 2.300827 7.744173 7.689383 18 C 5.708347 7.603127 1.376160 6.844832 7.014879 19 C 8.852855 11.076954 6.466733 1.158931 9.957769 20 C 6.183378 8.269084 2.455417 5.378752 7.478786 21 C 7.159090 9.206785 3.726278 4.819548 8.411636 22 C 7.906225 10.033727 4.865293 3.500815 9.112307 23 C 7.796993 10.015882 5.071485 2.586650 8.973875 24 C 6.909253 9.160069 4.230314 3.503487 8.102898 25 C 6.047898 8.252683 2.851616 4.822717 7.313904 26 C 3.660000 4.168026 4.416992 11.331576 4.287125 27 C 4.040332 4.525597 5.179528 11.554461 4.492803 28 C 5.013251 4.953492 6.521648 12.881405 5.162886 29 C 5.607303 5.082418 7.185223 13.935875 5.627305 30 C 5.335897 4.756023 6.661273 13.759920 5.457761 31 C 4.413709 4.287566 5.338178 12.519247 4.809548 32 H 2.093536 2.144024 6.855700 10.843401 1.077154 33 H 3.225135 2.145373 6.092400 12.481144 3.138843 34 H 3.450926 5.364177 1.995169 8.158927 4.689762 35 H 5.073560 5.880969 3.315367 10.917507 6.018232 36 H 7.317998 8.950356 3.339809 7.701486 8.554846 37 H 7.529189 9.441307 4.069143 5.620880 8.761838 38 H 8.758752 10.837841 5.823077 3.479428 9.931199 39 H 7.113711 9.371572 4.865501 3.484929 8.241065 40 H 5.540701 7.723147 2.495551 5.635666 6.799028 41 H 3.976277 4.878670 4.934907 10.782838 4.541101 42 H 6.520376 5.769582 8.253938 14.945235 6.396446 43 H 6.091400 5.237906 7.413479 14.645931 6.122036 44 H 3.279006 3.905811 3.767041 10.645527 4.105402 45 H 2.599798 4.192899 2.687509 8.939227 3.800785 46 H 5.620789 7.057154 2.928855 9.535635 6.701920 47 H 6.657600 7.844540 3.443118 10.479380 7.722724 48 H 5.898792 6.796931 4.135821 11.232198 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059654 4.642841 4.775284 3.903996 4.685470 18 C 6.701335 4.261539 4.243361 3.657517 4.328801 19 C 10.728958 8.843274 8.894501 8.885686 9.193795 20 C 7.539320 5.241576 5.256563 4.914257 5.440712 21 C 8.503642 6.289272 6.503723 6.129132 6.732223 22 C 9.460528 7.365754 7.566241 7.320389 7.834979 23 C 9.560160 7.552835 7.595944 7.511335 7.870779 24 C 8.713991 6.707549 6.562452 6.562979 6.804692 25 C 7.670128 5.508634 5.308890 5.204921 5.503930 26 C 3.274632 2.526941 1.516902 2.515737 3.005705 27 C 3.986448 3.631132 2.524537 3.557025 3.573419 28 C 4.569945 4.767812 3.792909 4.697814 4.577776 29 C 4.598196 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084531 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126777 6.639809 7.571104 33 H 1.077356 2.827095 3.681041 4.707066 5.884528 34 H 4.661542 2.620545 1.920115 2.501498 3.035408 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929079 5.585226 5.825834 4.937391 5.690500 37 H 8.659657 6.449510 6.798071 6.300353 7.019200 38 H 10.274804 8.229383 8.528041 8.252161 8.814284 39 H 9.033030 7.165510 6.900336 7.033039 7.137558 40 H 7.147211 5.020174 4.586378 4.572745 4.724618 41 H 4.480703 3.884817 2.719075 3.784435 3.663651 42 H 5.421536 6.151421 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453682 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277344 6.743691 27 C 4.831656 7.194114 6.541548 10.561881 7.379020 28 C 6.074320 8.471412 7.885296 11.906746 8.755040 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127485 7.909772 12.699378 9.051039 31 C 4.495735 6.774640 6.558647 11.440318 7.717160 32 H 7.043098 8.465519 7.693714 10.053653 7.990199 33 H 5.483050 7.204125 7.028729 11.452336 8.019240 34 H 2.498468 4.243906 3.233197 7.104558 3.827135 35 H 2.116813 4.256528 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284533 9.832549 6.940998 42 H 7.578770 9.968742 9.584199 13.946310 10.596234 43 H 6.468240 8.672358 8.596874 13.568329 9.808871 44 H 3.049302 4.665502 4.602088 9.545787 5.747058 45 H 2.623379 3.921569 3.446826 7.860602 4.308929 46 H 2.745622 4.789286 4.146999 8.477280 5.020555 47 H 2.700050 4.528888 4.396533 9.376507 5.559699 48 H 3.427316 5.715031 5.377691 10.154622 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055107 9.015260 7.911946 6.700138 27 C 8.711433 9.628450 9.393110 8.173871 7.079424 28 C 10.088315 11.010361 10.757912 9.520382 8.445683 29 C 10.817773 11.836897 11.713369 10.535961 9.383817 30 C 10.270440 11.383248 11.420364 10.341284 9.107785 31 C 8.912964 10.044804 10.136562 9.106808 7.846090 32 H 8.879377 9.442974 9.191006 8.330353 7.694213 33 H 8.970010 10.022680 10.224513 9.403372 8.276847 34 H 5.160763 6.037936 5.861527 4.729823 3.552025 35 H 6.797328 8.060484 8.379221 7.515486 6.143617 36 H 2.914975 4.237328 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296493 9.101433 8.733042 7.457214 6.460431 42 H 11.892852 12.903440 12.754389 11.557524 10.424624 43 H 10.976492 12.139629 12.262286 11.233641 9.970234 44 H 6.692589 7.867233 8.214260 7.467569 6.220782 45 H 5.283450 6.336372 6.570586 5.817192 4.652463 46 H 6.374908 7.348623 7.216873 6.058147 4.837770 47 H 6.758733 7.900339 8.039868 7.068875 5.767836 48 H 7.786848 8.873849 8.856189 7.736204 6.466021 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176850 5.176467 5.772224 6.334893 6.329196 33 H 3.348095 4.237530 4.660471 4.382077 3.515029 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235676 8.262809 9.533174 9.935405 9.105498 37 H 8.309253 9.146129 10.504777 11.118343 10.448043 38 H 10.029829 10.650188 12.032764 12.826675 12.324554 39 H 8.139291 8.219510 9.518555 10.628870 10.573968 40 H 5.883779 6.142739 7.490267 8.483700 8.304162 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185176 5.163148 5.223260 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359485 3.616185 4.721980 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774519 0.000000 33 H 2.902237 4.150439 0.000000 34 H 4.417799 5.331263 5.207683 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756336 9.310324 8.046221 5.279233 5.197182 37 H 9.072893 9.301289 9.026206 5.700360 6.817867 38 H 10.971884 10.242556 10.818354 7.063414 8.931862 39 H 9.411335 8.364062 9.786796 4.994533 8.045863 40 H 7.099380 7.196621 7.761547 2.741919 5.591218 41 H 3.357700 5.078565 4.931286 3.150425 4.414837 42 H 3.376614 7.024955 5.155108 6.903202 5.941829 43 H 2.128704 7.013661 3.759013 6.533450 4.522017 44 H 2.962228 5.150014 2.559367 3.528060 2.456503 45 H 4.131972 4.665056 3.718577 2.379842 3.252113 46 H 4.351663 7.432431 6.365639 2.576285 3.053653 47 H 4.501212 8.585658 6.689823 3.866928 2.513065 48 H 3.200020 7.615997 5.753007 3.671870 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187351 8.843097 10.147198 7.398543 5.472321 42 H 10.990463 12.196757 13.897889 11.612017 9.505188 43 H 9.597250 11.068646 13.046759 11.520508 9.212904 44 H 5.528262 6.684901 8.665993 8.017157 5.814902 45 H 4.821026 5.454546 7.177351 6.353638 4.313624 46 H 5.806212 6.818422 8.372643 6.278773 3.955130 47 H 5.431114 6.955486 8.830806 7.476303 5.102240 48 H 6.719067 8.079678 9.865098 7.988545 5.618515 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768568 0.000000 46 H 3.380577 6.440117 6.187557 4.648968 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107478 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246857178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848586415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001190 -0.000000236 2 9 0.000001237 0.000001532 0.000000525 3 9 0.000000526 0.000000461 0.000000258 4 8 -0.000000052 -0.000000141 0.000000003 5 7 0.000001281 -0.000000291 0.000000768 6 7 0.000001106 -0.000000852 0.000000666 7 7 0.000002173 -0.000000546 0.000001136 8 7 -0.000000654 0.000000087 -0.000000283 9 7 -0.000002344 -0.000003072 -0.000000990 10 6 0.000001665 -0.000001026 0.000001019 11 6 0.000001776 -0.000000064 0.000000988 12 6 0.000000832 0.000000220 0.000000406 13 6 0.000000309 0.000000429 0.000000149 14 6 -0.000000030 0.000000994 -0.000000147 15 6 -0.000000575 0.000001197 -0.000000406 16 6 -0.000000258 0.000000700 -0.000000209 17 6 -0.000000610 0.000000511 -0.000000354 18 6 -0.000000732 -0.000000010 -0.000000501 19 6 -0.000001960 -0.000002631 -0.000000777 20 6 -0.000001119 -0.000000672 -0.000000499 21 6 -0.000001210 -0.000000864 -0.000000584 22 6 -0.000001566 -0.000001458 -0.000000671 23 6 -0.000001750 -0.000001913 -0.000000755 24 6 -0.000001666 -0.000001708 -0.000000814 25 6 -0.000001351 -0.000001099 -0.000000647 26 6 0.000000612 0.000000707 0.000000263 27 6 0.000000448 0.000000452 0.000000206 28 6 0.000000716 0.000000738 0.000000281 29 6 0.000001153 0.000001256 0.000000510 30 6 0.000001318 0.000001532 0.000000568 31 6 0.000001041 0.000001263 0.000000429 32 1 0.000001725 -0.000001574 0.000001068 33 1 0.000002018 0.000000506 0.000001029 34 1 -0.000000283 -0.000000292 -0.000000137 35 1 0.000000248 0.000001430 0.000000011 36 1 -0.000000730 0.000000531 -0.000000442 37 1 -0.000001003 -0.000000562 -0.000000495 38 1 -0.000001576 -0.000001659 -0.000000669 39 1 -0.000001806 -0.000002065 -0.000000804 40 1 -0.000001276 -0.000000946 -0.000000583 41 1 0.000000114 0.000000024 0.000000072 42 1 0.000001334 0.000001467 0.000000585 43 1 0.000001642 0.000001960 0.000000710 44 1 0.000001070 0.000000621 0.000000511 45 1 0.000000602 -0.000000125 0.000000328 46 1 -0.000000873 0.000000756 -0.000000538 47 1 -0.000000850 0.000001581 -0.000000597 48 1 -0.000000390 0.000001426 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 1.64D-11 DEPred=-1.03D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.38353297D-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= 1.67554876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 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 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.897115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090872 6.694020 2 9 0 -1.723579 11.016835 3.033692 3 9 0 2.311100 9.211232 -0.086300 4 8 0 1.182475 8.320967 4.470140 5 7 0 1.081515 11.278836 4.989414 6 7 0 2.355135 11.067828 5.378262 7 7 0 2.183435 13.004720 4.225256 8 7 0 -0.474354 7.323285 6.509525 9 7 0 3.564410 4.010979 12.041768 10 6 0 2.971824 12.129550 4.897528 11 6 0 1.001207 12.430694 4.301005 12 6 0 0.044766 10.309828 5.235366 13 6 0 0.064245 9.133178 4.230342 14 6 0 -1.252286 8.309442 4.388235 15 6 0 -1.246113 7.079323 3.480135 16 6 0 -1.420540 7.885674 5.816486 17 6 0 -2.169496 7.369031 8.064584 18 6 0 -0.874052 7.026983 7.792593 19 6 0 2.813711 4.524038 11.323199 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191039 6.311998 10.084738 22 6 0 0.701843 5.700214 10.942723 23 6 0 1.886965 5.155104 10.439297 24 6 0 2.162962 5.231835 9.071941 25 6 0 1.260654 5.843289 8.221566 26 6 0 0.183187 9.635531 2.803988 27 6 0 1.216702 9.193199 1.985007 28 6 0 1.305875 9.653689 0.684417 29 6 0 0.399084 10.549139 0.148833 30 6 0 -0.633365 11.001689 0.958250 31 6 0 -0.719157 10.539113 2.255736 32 1 0 4.028179 12.281084 5.043859 33 1 0 0.073624 12.798903 3.895166 34 1 0 1.028595 7.882526 5.322472 35 1 0 -2.084130 8.959713 4.117372 36 1 0 -2.727602 7.220898 8.972595 37 1 0 -1.093613 6.747517 10.489835 38 1 0 0.493929 5.647115 12.001433 39 1 0 3.079430 4.810870 8.684732 40 1 0 1.467117 5.898052 7.163135 41 1 0 1.944570 8.498216 2.371696 42 1 0 0.505977 10.884632 -0.871752 43 1 0 -1.366777 11.708182 0.598858 44 1 0 -0.910067 10.827570 5.197698 45 1 0 0.190121 9.913130 6.237514 46 1 0 -0.387997 6.452607 3.714439 47 1 0 -2.155290 6.497311 3.620382 48 1 0 -1.183237 7.378016 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378432 3.429585 5.616916 3.004801 0.000000 6 N 6.182087 4.704841 5.771509 3.121708 1.348271 7 N 7.489327 4.542717 5.744246 4.795773 2.185598 8 N 2.551627 5.223437 7.404593 2.810612 4.514183 9 N 9.329668 12.577372 13.255317 9.032118 10.426994 10 C 7.350229 5.172895 5.813061 4.229627 2.074952 11 C 6.307625 3.321076 5.597250 4.117199 1.344296 12 C 3.965819 2.911061 5.887555 2.415682 1.440249 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790717 2.436166 3.824311 15 C 3.753696 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006187 5.942417 18 C 2.538971 6.267995 8.774570 4.116113 5.455301 19 C 8.173560 11.465573 12.345001 8.002625 9.420437 20 C 3.976234 7.543415 9.508918 4.793165 6.229248 21 C 4.690852 8.614025 10.868130 6.119330 7.228499 22 C 6.061819 9.833713 11.685730 6.999548 8.167439 23 C 6.750437 10.111326 11.288058 6.793366 8.237115 24 C 6.282526 9.221273 9.986536 5.628557 7.375823 25 C 4.970172 7.911085 9.025913 4.496464 6.326458 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351664 3.615334 2.342722 2.633980 3.659866 28 C 7.500249 4.068766 1.341734 4.015355 4.606999 29 C 7.731217 3.612043 2.345440 4.924648 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389523 31 C 5.518311 1.357313 4.053500 3.666056 3.355981 32 H 8.263866 6.222686 6.220199 4.910165 3.112924 33 H 6.232677 2.673545 5.807732 4.648878 2.126930 34 H 4.167084 4.757822 5.715338 0.970761 3.413012 35 H 2.839178 2.352894 6.087049 3.347110 4.019962 36 H 2.445148 7.119534 10.555260 6.063905 6.844119 37 H 4.413466 8.614988 11.380535 6.625182 7.451085 38 H 6.757564 10.685113 12.732569 8.021468 9.012766 39 H 7.105232 9.670427 9.842993 5.803619 7.712433 40 H 4.909899 7.309911 8.015222 3.633698 5.816064 41 H 6.505836 4.498556 2.585436 2.239571 3.915248 42 H 8.755116 4.498988 2.583733 5.963711 5.902535 43 H 7.251836 2.556107 4.497887 5.740971 5.045341 44 H 3.700198 2.319601 6.396022 3.345315 2.052662 45 H 3.617007 3.891644 6.706850 2.577472 2.053653 46 H 4.227993 4.804100 5.416710 2.555041 5.203606 47 H 3.541533 4.577847 6.407300 3.897240 5.934151 48 H 4.647032 3.727071 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675360 0.000000 9 N 9.780786 11.995513 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830629 0.000000 11 C 2.202500 1.316399 5.756775 11.720965 2.080831 12 C 2.435732 3.585620 3.288222 9.919199 3.463119 13 C 3.210727 4.413596 2.959810 9.975292 4.228168 14 C 4.647832 5.820342 2.465270 10.012688 5.718017 15 C 5.699127 6.886751 3.135655 10.288703 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431929 8.090083 2.300827 7.744171 7.689341 18 C 5.708333 7.603122 1.376160 6.844832 7.014867 19 C 8.852895 11.077004 6.466732 1.158931 9.957814 20 C 6.183380 8.269094 2.455416 5.378751 7.478790 21 C 7.159039 9.206747 3.726274 4.819549 8.411585 22 C 7.906192 10.033707 4.865290 3.500815 9.112275 23 C 7.797023 10.015921 5.071484 2.586650 8.973908 24 C 6.909341 9.160159 4.230316 3.503487 8.102990 25 C 6.047981 8.252764 2.851619 4.822716 7.313987 26 C 3.660016 4.168025 4.416995 11.331585 4.287137 27 C 4.040352 4.525591 5.179528 11.554461 4.492816 28 C 5.013274 4.953489 6.521647 12.881404 5.162904 29 C 5.607326 5.082421 7.185223 13.935879 5.627326 30 C 5.335918 4.756030 6.661276 13.759932 5.457781 31 C 4.413727 4.287571 5.338183 12.519261 4.809563 32 H 2.093536 2.144024 6.855709 10.843452 1.077154 33 H 3.225135 2.145373 6.092417 12.481199 3.138842 34 H 3.450937 5.364178 1.995169 8.158933 4.689769 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317944 8.950313 3.339809 7.701482 8.554793 37 H 7.529085 9.441218 4.069135 5.620882 8.761733 38 H 8.758688 10.837791 5.823073 3.479429 9.931133 39 H 7.113850 9.371708 4.865505 3.484928 8.241212 40 H 5.540842 7.723275 2.495557 5.635667 6.799169 41 H 3.976294 4.878660 4.934904 10.782832 4.541109 42 H 6.520401 5.769586 8.253938 14.945237 6.396470 43 H 6.091420 5.237918 7.413483 14.645946 6.122057 44 H 3.279005 3.905813 3.767061 10.645570 4.105402 45 H 2.599793 4.192900 2.687529 8.939272 3.800783 46 H 5.620796 7.057151 2.928830 9.535590 6.701924 47 H 6.657605 7.844538 3.443098 10.479339 7.722728 48 H 5.898801 6.796929 4.135805 11.232162 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477733 17 C 7.059626 4.642814 4.775272 3.903996 4.685481 18 C 6.701334 4.261538 4.243358 3.657515 4.328794 19 C 10.729007 8.843310 8.894513 8.885682 9.193764 20 C 7.539335 5.241589 5.256566 4.914255 5.440695 21 C 8.503614 6.289249 6.503705 6.129125 6.732217 22 C 9.460518 7.365746 7.566229 7.320383 7.834965 23 C 9.560199 7.552865 7.595953 7.511332 7.870751 24 C 8.714073 6.707612 6.562482 6.562978 6.804652 25 C 7.670203 5.508697 5.308920 5.204922 5.503892 26 C 3.274623 2.526942 1.516902 2.515737 3.005707 27 C 3.986434 3.631132 2.524537 3.557026 3.573421 28 C 4.569933 4.767813 3.792909 4.697814 4.577777 29 C 4.598188 5.104471 4.333103 5.071075 5.083687 30 C 3.985963 4.385459 3.832047 4.404095 4.703225 31 C 3.274272 3.084533 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126783 6.639812 7.571110 33 H 1.077356 2.827095 3.681029 4.707061 5.884518 34 H 4.661542 2.620553 1.920117 2.501494 3.035397 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585194 5.825820 4.937392 5.690515 37 H 8.659584 6.449451 6.798034 6.300342 7.019205 38 H 10.274769 8.229356 8.528020 8.252154 8.814277 39 H 9.033149 7.165601 6.900382 7.033040 7.137508 40 H 7.147327 5.020273 4.586433 4.572749 4.724564 41 H 4.480687 3.884816 2.719074 3.784436 3.663653 42 H 5.421529 6.151423 5.412401 6.114782 6.040623 43 H 4.453681 5.044309 4.676126 5.091554 5.453683 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165345 4.168771 2.766973 2.156115 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277352 6.743691 27 C 4.831656 7.194107 6.541543 10.561881 7.379016 28 C 6.074319 8.471406 7.885292 11.906745 8.755036 29 C 6.521301 8.908973 8.511964 12.922799 9.527377 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717164 32 H 7.043091 8.465473 7.693698 10.053696 7.990198 33 H 5.483048 7.204107 7.028733 11.452386 8.019259 34 H 2.498464 4.243894 3.233190 7.104563 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025088 2.674280 4.583379 2.142896 41 H 4.854457 7.114040 6.284527 9.832543 6.940991 42 H 7.578769 9.968736 9.584196 13.946312 10.596231 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049301 4.665479 4.602091 9.545827 5.747076 45 H 2.623371 3.921533 3.446822 7.860644 4.308944 46 H 2.745620 4.789293 4.146986 8.477237 5.020529 47 H 2.700053 4.528910 4.396529 9.376469 5.559682 48 H 3.427317 5.715042 5.377684 10.154589 6.478352 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012193 9.055094 9.015266 7.911970 6.700163 27 C 8.711412 9.628431 9.393108 8.173887 7.079442 28 C 10.088294 11.010343 10.757909 9.520396 8.445697 29 C 10.817755 11.836883 11.713371 10.535978 9.383834 30 C 10.270426 11.383239 11.420371 10.341307 9.107808 31 C 8.912950 10.044796 10.136572 9.106835 7.846116 32 H 8.879316 9.442932 9.191036 8.330450 7.694298 33 H 8.969994 10.022680 10.224556 9.403449 8.276917 34 H 5.160741 6.037920 5.861530 4.729849 3.552054 35 H 6.797326 8.060483 8.379223 7.515491 6.143622 36 H 2.914981 4.237331 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101411 8.733035 7.457226 6.460446 42 H 11.892834 12.903425 12.754390 11.557540 10.424640 43 H 10.976479 12.139622 12.262297 11.233666 9.970258 44 H 6.692575 7.867233 8.214294 7.467631 6.220841 45 H 5.283424 6.336364 6.570622 5.817267 4.652538 46 H 6.374894 7.348601 7.216834 6.058094 4.837718 47 H 6.758737 7.900332 8.039835 7.068820 5.767782 48 H 7.786840 8.873833 8.856160 7.736164 6.465984 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176866 5.176487 5.772250 6.334922 6.329222 33 H 3.348074 4.237504 4.660442 4.382051 3.515009 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235665 8.262801 9.533168 9.935398 9.105489 37 H 8.309217 9.146093 10.504742 11.118309 10.448011 38 H 10.029807 10.650160 12.032736 12.826651 12.324535 39 H 8.139332 8.219542 9.518583 10.628902 10.574006 40 H 5.883825 6.142778 7.490300 8.483734 8.304201 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670018 6.125374 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324559 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042590 3.799991 4.217542 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774539 0.000000 33 H 2.902220 4.150439 0.000000 34 H 4.417800 5.331270 5.207681 0.000000 35 H 2.797024 7.017849 4.409609 3.507371 0.000000 36 H 7.756326 9.310265 8.046197 5.279220 5.197184 37 H 9.072861 9.301171 9.026150 5.700321 6.817860 38 H 10.971866 10.242476 10.818332 7.063389 8.931859 39 H 9.411377 8.364220 9.786904 4.994576 8.045870 40 H 7.099423 7.196769 7.761650 2.741985 5.591225 41 H 3.357700 5.078580 4.931259 3.150422 4.414837 42 H 3.376614 7.024987 5.155082 6.903200 5.941828 43 H 2.128704 7.013687 3.758999 6.533451 4.522015 44 H 2.962228 5.150014 2.559373 3.528068 2.456505 45 H 4.131973 4.665052 3.718582 2.379852 3.252111 46 H 4.351667 7.432437 6.365629 2.576271 3.053653 47 H 4.501211 8.585663 6.689816 3.866918 2.513064 48 H 3.200023 7.616006 5.752995 3.671857 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279480 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756020 4.283206 4.941578 2.469164 0.000000 41 H 8.187343 8.843058 10.147166 7.398571 5.472359 42 H 10.990457 12.196724 13.897864 11.612047 9.505219 43 H 9.597241 11.068616 13.046743 11.520548 9.212943 44 H 5.528234 6.684852 8.665976 8.017242 5.814989 45 H 4.820984 5.454477 7.177322 6.353742 4.313740 46 H 5.806223 6.818420 8.372627 6.278707 3.955059 47 H 5.431142 6.955512 8.830811 7.476230 5.102161 48 H 6.719083 8.079679 9.865088 7.988495 5.618467 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440123 6.187562 4.648969 4.321499 47 H 4.729872 6.819838 6.074911 4.773851 4.900833 48 H 3.322961 5.107479 4.707071 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245507469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847236684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000002 0.000020 -0.000023 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3466 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 0.000001183 -0.000000233 2 9 0.000001253 0.000001525 0.000000503 3 9 0.000000586 0.000000443 0.000000226 4 8 -0.000000137 -0.000000148 -0.000000064 5 7 0.000001526 -0.000000198 0.000000593 6 7 0.000001070 -0.000000851 0.000000842 7 7 0.000001983 -0.000000393 0.000001305 8 7 -0.000000638 0.000000187 -0.000000270 9 7 -0.000002297 -0.000003115 -0.000000928 10 6 0.000001692 -0.000001330 0.000000848 11 6 0.000001799 0.000000049 0.000000937 12 6 0.000000768 0.000000153 0.000000452 13 6 0.000000438 0.000000358 0.000000094 14 6 -0.000000183 0.000000954 -0.000000120 15 6 -0.000000536 0.000001225 -0.000000433 16 6 -0.000000115 0.000000655 -0.000000296 17 6 -0.000000627 0.000000435 -0.000000390 18 6 -0.000000760 -0.000000016 -0.000000397 19 6 -0.000002059 -0.000002503 -0.000000890 20 6 -0.000001101 -0.000000684 -0.000000543 21 6 -0.000001211 -0.000000886 -0.000000614 22 6 -0.000001505 -0.000001535 -0.000000634 23 6 -0.000001778 -0.000001921 -0.000000815 24 6 -0.000001582 -0.000001739 -0.000000698 25 6 -0.000001414 -0.000001029 -0.000000593 26 6 0.000000551 0.000000787 0.000000304 27 6 0.000000450 0.000000486 0.000000142 28 6 0.000000700 0.000000681 0.000000428 29 6 0.000001106 0.000001299 0.000000487 30 6 0.000001334 0.000001551 0.000000514 31 6 0.000001075 0.000001194 0.000000521 32 1 0.000001722 -0.000001564 0.000001064 33 1 0.000002004 0.000000466 0.000001045 34 1 -0.000000280 -0.000000260 -0.000000089 35 1 0.000000276 0.000001435 0.000000013 36 1 -0.000000746 0.000000561 -0.000000453 37 1 -0.000001015 -0.000000607 -0.000000490 38 1 -0.000001582 -0.000001677 -0.000000705 39 1 -0.000001835 -0.000002017 -0.000000790 40 1 -0.000001253 -0.000000921 -0.000000591 41 1 0.000000117 0.000000003 0.000000030 42 1 0.000001324 0.000001473 0.000000580 43 1 0.000001656 0.000001959 0.000000706 44 1 0.000001056 0.000000633 0.000000509 45 1 0.000000593 -0.000000085 0.000000345 46 1 -0.000000876 0.000000755 -0.000000529 47 1 -0.000000853 0.000001581 -0.000000599 48 1 -0.000000422 0.000001451 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000038 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 4.27D-11 DEPred=-1.90D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.35621289D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 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0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.476346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900812 8.090817 6.694002 2 9 0 -1.723561 11.016859 3.033716 3 9 0 2.311070 9.211221 -0.086319 4 8 0 1.182463 8.320935 4.470121 5 7 0 1.081548 11.278808 4.989411 6 7 0 2.355174 11.067774 5.378225 7 7 0 2.183474 13.004692 4.225263 8 7 0 -0.474358 7.323296 6.509528 9 7 0 3.564434 4.011061 12.041796 10 6 0 2.971867 12.129496 4.897497 11 6 0 1.001240 12.430681 4.301028 12 6 0 0.044791 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252298 8.309448 4.388235 15 6 0 -1.246151 7.079338 3.480123 16 6 0 -1.420549 7.885669 5.816483 17 6 0 -2.169521 7.368978 8.064565 18 6 0 -0.874064 7.026968 7.792588 19 6 0 2.813729 4.524104 11.323222 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191084 6.311936 10.084729 22 6 0 0.701806 5.700172 10.942720 23 6 0 1.886974 5.155147 10.439312 24 6 0 2.163009 5.231941 9.071967 25 6 0 1.260693 5.843374 8.221586 26 6 0 0.183183 9.635527 2.803987 27 6 0 1.216685 9.193187 1.984995 28 6 0 1.305856 9.653687 0.684409 29 6 0 0.399075 10.549155 0.148838 30 6 0 -0.633362 11.001713 0.958266 31 6 0 -0.719152 10.539128 2.255749 32 1 0 4.028227 12.281013 5.043806 33 1 0 0.073651 12.798911 3.895217 34 1 0 1.028590 7.882506 5.322460 35 1 0 -2.084134 8.959734 4.117385 36 1 0 -2.727635 7.220827 8.972568 37 1 0 -1.093696 6.747386 10.489813 38 1 0 0.493861 5.647024 12.001422 39 1 0 3.079512 4.811041 8.684772 40 1 0 1.467186 5.898185 7.163164 41 1 0 1.944546 8.498190 2.371672 42 1 0 0.505965 10.884655 -0.871745 43 1 0 -1.366766 11.708220 0.598885 44 1 0 -0.910036 10.827564 5.197714 45 1 0 0.190151 9.913106 6.237514 46 1 0 -0.388041 6.452609 3.714410 47 1 0 -2.155334 6.497336 3.620375 48 1 0 -1.183285 7.378041 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831700 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655291 4.216188 4.777814 0.000000 5 N 5.378485 3.429577 5.616909 3.004806 0.000000 6 N 6.182146 4.704827 5.771479 3.121703 1.348271 7 N 7.489379 4.542707 5.744252 4.795786 2.185598 8 N 2.551627 5.223426 7.404597 2.810608 4.514163 9 N 9.329669 12.577345 13.255329 9.032112 10.426936 10 C 7.350286 5.172880 5.813037 4.229629 2.074951 11 C 6.307674 3.321071 5.597266 4.117214 1.344296 12 C 3.965868 2.911059 5.887553 2.415683 1.440250 13 C 3.993455 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753666 3.991400 5.469758 2.901693 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296270 17 C 1.712975 6.230197 9.481902 5.006200 5.942456 18 C 2.538971 6.267993 8.774577 4.116119 5.455306 19 C 8.173561 11.465547 12.345013 8.002621 9.420384 20 C 3.976234 7.543404 9.508928 4.793168 6.229233 21 C 4.690850 8.614033 10.868157 6.119356 7.228531 22 C 6.061819 9.833712 11.685755 6.999568 8.167451 23 C 6.750438 10.111305 11.288069 6.793363 8.237072 24 C 6.282529 9.221235 9.986530 5.628529 7.375732 25 C 4.970175 7.911050 9.025905 4.496433 6.326372 26 C 5.198978 2.365698 3.614112 2.345787 2.878108 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820066 2.344410 3.600930 4.776706 4.389514 31 C 5.518328 1.357313 4.053500 3.666055 3.355973 32 H 8.263926 6.222670 6.220163 4.910164 3.112923 33 H 6.232717 2.673550 5.807770 4.648897 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019959 36 H 2.445146 7.119550 10.555266 6.063920 6.844167 37 H 4.413464 8.615017 11.380575 6.625228 7.451167 38 H 6.757562 10.685122 12.732605 8.021500 9.012805 39 H 7.105236 9.670373 9.842973 5.803570 7.712299 40 H 4.909905 7.309859 8.015195 3.633630 5.815929 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755123 4.498988 2.583733 5.963711 5.902525 43 H 7.251851 2.556108 4.497887 5.740971 5.045330 44 H 3.700250 2.319600 6.396022 3.345315 2.052662 45 H 3.617067 3.891644 6.706847 2.577473 2.053653 46 H 4.227968 4.804095 5.416703 2.555039 5.203606 47 H 3.541483 4.577847 6.407301 3.897239 5.934150 48 H 4.647003 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675342 0.000000 9 N 9.780730 11.995443 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830565 0.000000 11 C 2.202501 1.316399 5.756756 11.720898 2.080831 12 C 2.435731 3.585620 3.288200 9.919151 3.463119 13 C 3.210718 4.413601 2.959802 9.975277 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135678 10.288746 6.730879 16 C 4.957211 6.459517 1.300712 8.866631 6.176401 17 C 6.431980 8.090122 2.300827 7.744173 7.689390 18 C 5.708348 7.603127 1.376160 6.844832 7.014879 19 C 8.852845 11.076941 6.466733 1.158931 9.957758 20 C 6.183375 8.269079 2.455417 5.378752 7.478783 21 C 7.159092 9.206783 3.726278 4.819549 8.411637 22 C 7.906223 10.033722 4.865293 3.500815 9.112305 23 C 7.796985 10.015872 5.071485 2.586650 8.973865 24 C 6.909240 9.160056 4.230314 3.503488 8.102883 25 C 6.047887 8.252672 2.851616 4.822717 7.313892 26 C 3.659997 4.168028 4.416991 11.331575 4.287123 27 C 4.040327 4.525599 5.179529 11.554462 4.492799 28 C 5.013245 4.953493 6.521649 12.881407 5.162881 29 C 5.607297 5.082418 7.185223 13.935875 5.627300 30 C 5.335893 4.756023 6.661272 13.759918 5.457757 31 C 4.413706 4.287566 5.338177 12.519244 4.809545 32 H 2.093536 2.144024 6.855696 10.843389 1.077154 33 H 3.225135 2.145373 6.092396 12.481130 3.138843 34 H 3.450922 5.364176 1.995169 8.158926 4.689760 35 H 5.073559 5.880969 3.315366 10.917507 6.018231 36 H 7.318008 8.950363 3.339809 7.701485 8.554856 37 H 7.529195 9.441309 4.069143 5.620881 8.761844 38 H 8.758753 10.837838 5.823077 3.479428 9.931199 39 H 7.113692 9.371554 4.865501 3.484929 8.241045 40 H 5.540684 7.723133 2.495551 5.635666 6.799011 41 H 3.976272 4.878673 4.934908 10.782841 4.541098 42 H 6.520371 5.769582 8.253938 14.945235 6.396441 43 H 6.091396 5.237906 7.413478 14.645928 6.122032 44 H 3.279006 3.905810 3.767037 10.645518 4.105402 45 H 2.599800 4.192898 2.687504 8.939217 3.800786 46 H 5.620787 7.057156 2.928862 9.535648 6.701919 47 H 6.657599 7.844541 3.443124 10.479391 7.722724 48 H 5.898790 6.796932 4.135825 11.232208 6.775257 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059658 4.642845 4.775286 3.903996 4.685468 18 C 6.701334 4.261538 4.243361 3.657517 4.328803 19 C 10.728946 8.843266 8.894499 8.885687 9.193804 20 C 7.539315 5.241572 5.256562 4.914258 5.440717 21 C 8.503639 6.289270 6.503723 6.129133 6.732227 22 C 9.460522 7.365750 7.566240 7.320390 7.834984 23 C 9.560150 7.552828 7.595942 7.511336 7.870787 24 C 8.713979 6.707539 6.562449 6.562980 6.804701 25 C 7.670118 5.508625 5.308887 5.204923 5.503939 26 C 3.274634 2.526941 1.516902 2.515737 3.005705 27 C 3.986451 3.631131 2.524537 3.557026 3.573420 28 C 4.569948 4.767811 3.792909 4.697814 4.577776 29 C 4.598198 5.104469 4.333103 5.071076 5.083686 30 C 3.985966 4.385457 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126776 6.639808 7.571103 33 H 1.077356 2.827095 3.681044 4.707068 5.884530 34 H 4.661541 2.620543 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155042 36 H 7.929084 5.585232 5.825837 4.937390 5.690498 37 H 8.659657 6.449511 6.798073 6.300353 7.019201 38 H 10.274800 8.229380 8.528042 8.252162 8.814289 39 H 9.033014 7.165498 6.900332 7.033040 7.137569 40 H 7.147198 5.020163 4.586373 4.572747 4.724628 41 H 4.480706 3.884816 2.719075 3.784436 3.663653 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453680 5.044307 4.676125 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165352 4.168772 2.766971 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727870 10.277343 6.743691 27 C 4.831657 7.194116 6.541549 10.561883 7.379022 28 C 6.074320 8.471414 7.885297 11.906748 8.755042 29 C 6.521303 8.908981 8.511968 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774641 6.558646 11.440315 7.717159 32 H 7.043099 8.465527 7.693715 10.053642 7.990196 33 H 5.483051 7.204127 7.028726 11.452323 8.019233 34 H 2.498469 4.243909 3.233198 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724996 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665088 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114049 6.284535 9.832552 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568326 9.808869 44 H 3.049303 4.665507 4.602086 9.545778 5.747054 45 H 2.623380 3.921575 3.446825 7.860593 4.308924 46 H 2.745623 4.789286 4.147004 8.477292 5.020562 47 H 2.700050 4.528884 4.396535 9.376517 5.559705 48 H 3.427316 5.715030 5.377693 10.154631 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055107 9.015259 7.911944 6.700137 27 C 8.711435 9.628452 9.393111 8.173871 7.079424 28 C 10.088317 11.010363 10.757913 9.520382 8.445683 29 C 10.817774 11.836898 11.713369 10.535960 9.383817 30 C 10.270440 11.383248 11.420362 10.341282 9.107784 31 C 8.912964 10.044803 10.136560 9.106805 7.846088 32 H 8.879379 9.442973 9.190997 8.330338 7.694201 33 H 8.970004 10.022672 10.224502 9.403360 8.276836 34 H 5.160765 6.037938 5.861526 4.729821 3.552023 35 H 6.797327 8.060483 8.379221 7.515486 6.143617 36 H 2.914974 4.237328 5.264312 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296496 9.101437 8.733044 7.457215 6.460432 42 H 11.892853 12.903441 12.754390 11.557524 10.424624 43 H 10.976490 12.139627 12.262284 11.233638 9.970232 44 H 6.692585 7.867227 8.214252 7.467559 6.220773 45 H 5.283448 6.336368 6.570577 5.817181 4.652453 46 H 6.374915 7.348632 7.216884 6.058160 4.837781 47 H 6.758737 7.900345 8.039877 7.068887 5.767846 48 H 7.786852 8.873854 8.856198 7.736214 6.466029 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176847 5.176462 5.772217 6.334886 6.329191 33 H 3.348100 4.237537 4.660478 4.382084 3.515035 34 H 3.182845 3.590534 4.972472 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235678 8.262811 9.533176 9.935406 9.105499 37 H 8.309254 9.146132 10.504780 11.118344 10.448043 38 H 10.029830 10.650190 12.032766 12.826676 12.324553 39 H 8.139288 8.219509 9.518554 10.628869 10.573965 40 H 5.883776 6.142738 7.490267 8.483699 8.304160 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125372 5.452862 46 H 3.359484 3.616184 4.721980 5.487672 5.324553 47 H 3.997924 4.616556 5.528317 5.915557 5.449095 48 H 2.664474 3.042592 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774515 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331260 5.207683 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756338 9.310335 8.046224 5.279236 5.197181 37 H 9.072894 9.301297 9.026203 5.700363 6.817865 38 H 10.971883 10.242557 10.818346 7.063416 8.931860 39 H 9.411331 8.364040 9.786781 4.994529 8.045863 40 H 7.099377 7.196604 7.761536 2.741914 5.591219 41 H 3.357700 5.078560 4.931292 3.150426 4.414838 42 H 3.376614 7.024947 5.155114 6.903202 5.941830 43 H 2.128704 7.013656 3.759018 6.533451 4.522017 44 H 2.962227 5.150014 2.559364 3.528059 2.456503 45 H 4.131972 4.665056 3.718575 2.379840 3.252113 46 H 4.351662 7.432429 6.365642 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200019 7.615995 5.753010 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279459 0.000000 38 H 4.693489 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843101 10.147202 7.398543 5.472320 42 H 10.990464 12.196758 13.897890 11.612017 9.505188 43 H 9.597251 11.068645 13.046757 11.520505 9.212902 44 H 5.528267 6.684900 8.665989 8.017145 5.814891 45 H 4.821033 5.454548 7.177348 6.353624 4.313611 46 H 5.806211 6.818426 8.372651 6.278787 3.955143 47 H 5.431109 6.955486 8.830810 7.476317 5.102253 48 H 6.719065 8.079679 9.865103 7.988557 5.618526 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187556 4.648968 4.321504 47 H 4.729871 6.819840 6.074912 4.773850 4.900837 48 H 3.322966 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247175772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848905027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000011 -0.000023 0.000026 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2228 1325. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000001180 -0.000000265 2 9 0.000001218 0.000001535 0.000000545 3 9 0.000000522 0.000000455 0.000000257 4 8 0.000000024 -0.000000148 0.000000029 5 7 0.000000982 -0.000000184 0.000000750 6 7 0.000001293 -0.000000965 0.000000617 7 7 0.000002108 -0.000000693 0.000001006 8 7 -0.000000611 0.000000029 -0.000000305 9 7 -0.000002345 -0.000003059 -0.000001002 10 6 0.000001685 -0.000000812 0.000001155 11 6 0.000001835 -0.000000088 0.000001007 12 6 0.000000792 0.000000174 0.000000415 13 6 0.000000241 0.000000561 0.000000197 14 6 0.000000090 0.000000994 -0.000000111 15 6 -0.000000588 0.000001167 -0.000000417 16 6 -0.000000458 0.000000786 -0.000000193 17 6 -0.000000522 0.000000550 -0.000000377 18 6 -0.000000784 -0.000000050 -0.000000400 19 6 -0.000001996 -0.000002656 -0.000000792 20 6 -0.000001118 -0.000000650 -0.000000580 21 6 -0.000001153 -0.000000889 -0.000000566 22 6 -0.000001570 -0.000001441 -0.000000683 23 6 -0.000001756 -0.000001884 -0.000000742 24 6 -0.000001728 -0.000001674 -0.000000864 25 6 -0.000001301 -0.000001156 -0.000000584 26 6 0.000000637 0.000000673 0.000000225 27 6 0.000000434 0.000000421 0.000000263 28 6 0.000000664 0.000000807 0.000000204 29 6 0.000001182 0.000001224 0.000000513 30 6 0.000001314 0.000001505 0.000000630 31 6 0.000001080 0.000001292 0.000000367 32 1 0.000001745 -0.000001589 0.000001077 33 1 0.000002078 0.000000506 0.000001037 34 1 -0.000000291 -0.000000301 -0.000000169 35 1 0.000000224 0.000001426 0.000000006 36 1 -0.000000739 0.000000519 -0.000000435 37 1 -0.000001018 -0.000000545 -0.000000479 38 1 -0.000001563 -0.000001661 -0.000000683 39 1 -0.000001804 -0.000002071 -0.000000787 40 1 -0.000001270 -0.000000955 -0.000000585 41 1 0.000000124 0.000000033 0.000000091 42 1 0.000001341 0.000001459 0.000000600 43 1 0.000001638 0.000001961 0.000000709 44 1 0.000001116 0.000000614 0.000000516 45 1 0.000000613 -0.000000149 0.000000298 46 1 -0.000000881 0.000000767 -0.000000545 47 1 -0.000000855 0.000001574 -0.000000592 48 1 -0.000000375 0.000001406 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003059 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000051 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.23D-11 DEPred=-2.48D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.85395445D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40260 0.59740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 -0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 0.00000 2.07013 A73 2.07431 -0.00000 -0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 -0.00000 0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 -0.00000 0.00000 2.06380 A76 2.09740 -0.00000 -0.00000 0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 0.00000 2.12196 A78 2.07746 0.00000 -0.00000 0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 -0.00000 0.00000 2.12292 A80 2.08280 -0.00000 -0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 -0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 -0.00000 0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00001 -0.00000 0.00001 3.13457 D3 0.00570 -0.00000 -0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20134 -0.00000 0.00001 -0.00000 0.00001 1.20135 D6 -0.89673 0.00000 0.00001 -0.00000 0.00001 -0.89672 D7 -2.97704 0.00000 0.00001 -0.00000 0.00001 -2.97703 D8 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00637 D9 3.07665 0.00000 -0.00000 0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 -0.00000 0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 -0.00000 0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 -0.00000 0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 -0.00000 0.00000 0.07971 D14 -1.37885 -0.00000 -0.00001 -0.00000 -0.00001 -1.37886 D15 2.76645 -0.00000 -0.00001 -0.00000 -0.00001 2.76644 D16 0.71757 -0.00000 -0.00001 -0.00000 -0.00001 0.71756 D17 1.67710 -0.00000 -0.00001 -0.00000 -0.00001 1.67709 D18 -0.46079 -0.00000 -0.00001 -0.00000 -0.00001 -0.46080 D19 -2.50967 -0.00000 -0.00001 -0.00000 -0.00001 -2.50968 D20 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 -0.00000 -0.00000 -0.00000 3.13090 D22 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 -0.00000 0.00000 0.00000 -3.13556 D24 0.00632 -0.00000 -0.00000 0.00000 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0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 -0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 -0.00000 0.00000 1.00201 D63 2.29733 -0.00000 -0.00003 0.00000 -0.00003 2.29730 D64 -0.85192 -0.00000 -0.00002 -0.00000 -0.00002 -0.85195 D65 -1.84655 -0.00000 -0.00003 0.00000 -0.00003 -1.84658 D66 1.28738 -0.00000 -0.00002 -0.00000 -0.00002 1.28736 D67 0.24530 -0.00000 -0.00003 0.00000 -0.00003 0.24527 D68 -2.90396 -0.00000 -0.00002 -0.00000 -0.00002 -2.90398 D69 -0.01015 0.00000 0.00000 0.00000 0.00000 -0.01015 D70 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14129 D71 3.10880 -0.00000 -0.00000 0.00000 -0.00000 3.10879 D72 -0.02235 -0.00000 -0.00000 0.00000 -0.00000 -0.02235 D73 2.91609 -0.00000 -0.00002 0.00000 -0.00002 2.91607 D74 -0.22537 -0.00000 -0.00002 0.00000 -0.00002 -0.22540 D75 -0.23647 -0.00000 -0.00003 0.00000 -0.00003 -0.23649 D76 2.90525 -0.00000 -0.00003 0.00000 -0.00003 2.90523 D77 3.13365 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D78 -0.02485 -0.00000 -0.00000 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3.14074 D97 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.476701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090850 6.694013 2 9 0 -1.723573 11.016844 3.033701 3 9 0 2.311088 9.211227 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081529 11.278825 4.989413 6 7 0 2.355150 11.067807 5.378249 7 7 0 2.183452 13.004708 4.225258 8 7 0 -0.474355 7.323290 6.509527 9 7 0 3.564419 4.011010 12.041779 10 6 0 2.971841 12.129529 4.897517 11 6 0 1.001221 12.430689 4.301013 12 6 0 0.044776 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246128 7.079329 3.480131 16 6 0 -1.420543 7.885673 5.816485 17 6 0 -2.169505 7.369010 8.064577 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813718 4.524064 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191057 6.311972 10.084734 22 6 0 0.701828 5.700196 10.942721 23 6 0 1.886969 5.155120 10.439303 24 6 0 2.162981 5.231878 9.071951 25 6 0 1.260670 5.843324 8.221574 26 6 0 0.183186 9.635529 2.803987 27 6 0 1.216695 9.193195 1.985002 28 6 0 1.305867 9.653688 0.684414 29 6 0 0.399080 10.549145 0.148834 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719155 10.539119 2.255741 32 1 0 4.028199 12.281056 5.043839 33 1 0 0.073636 12.798906 3.895184 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084131 8.959722 4.117378 36 1 0 -2.727615 7.220870 8.972584 37 1 0 -1.093647 6.747463 10.489826 38 1 0 0.493901 5.647076 12.001428 39 1 0 3.079463 4.810939 8.684748 40 1 0 1.467145 5.898106 7.163147 41 1 0 1.944560 8.498206 2.371687 42 1 0 0.505971 10.884640 -0.871750 43 1 0 -1.366774 11.708196 0.598868 44 1 0 -0.910054 10.827569 5.197704 45 1 0 0.190133 9.913122 6.237514 46 1 0 -0.388014 6.452609 3.714427 47 1 0 -2.155307 6.497321 3.620380 48 1 0 -1.183257 7.378026 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777815 0.000000 5 N 5.378454 3.429583 5.616913 3.004803 0.000000 6 N 6.182110 4.704836 5.771499 3.121706 1.348271 7 N 7.489348 4.542714 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577362 13.255322 9.032116 10.426972 10 C 7.350252 5.172890 5.813053 4.229627 2.074952 11 C 6.307645 3.321075 5.597255 4.117204 1.344296 12 C 3.965839 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991401 5.469758 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006192 5.942433 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465563 12.345006 8.002624 9.420417 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614029 10.868141 6.119341 7.228513 22 C 6.061819 9.833714 11.685741 6.999557 8.167445 23 C 6.750437 10.111318 11.288062 6.793365 8.237099 24 C 6.282527 9.221258 9.986534 5.628546 7.375787 25 C 4.970173 7.911071 9.025910 4.496452 6.326423 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389520 31 C 5.518318 1.357313 4.053500 3.666056 3.355978 32 H 8.263890 6.222681 6.220187 4.910164 3.112923 33 H 6.232695 2.673547 5.807745 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555262 6.063911 6.844138 37 H 4.413465 8.615000 11.380552 6.625201 7.451119 38 H 6.757563 10.685117 12.732584 8.021481 9.012783 39 H 7.105234 9.670406 9.842984 5.803600 7.712379 40 H 4.909901 7.309890 8.015210 3.633670 5.816009 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700220 2.319600 6.396021 3.345315 2.052662 45 H 3.617030 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804098 5.416707 2.555040 5.203606 47 H 3.541513 4.577847 6.407301 3.897240 5.934151 48 H 4.647020 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675352 0.000000 9 N 9.780764 11.995486 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830604 0.000000 11 C 2.202501 1.316399 5.756768 11.720940 2.080831 12 C 2.435731 3.585620 3.288213 9.919181 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957206 6.459513 1.300712 8.866631 6.176396 17 C 6.431949 8.090099 2.300827 7.744172 7.689360 18 C 5.708339 7.603124 1.376160 6.844832 7.014871 19 C 8.852875 11.076979 6.466732 1.158931 9.957792 20 C 6.183378 8.269088 2.455417 5.378752 7.478787 21 C 7.159060 9.206762 3.726276 4.819549 8.411606 22 C 7.906205 10.033714 4.865291 3.500815 9.112287 23 C 7.797007 10.015902 5.071484 2.586650 8.973891 24 C 6.909300 9.160117 4.230315 3.503487 8.102947 25 C 6.047942 8.252727 2.851617 4.822717 7.313948 26 C 3.660010 4.168026 4.416993 11.331582 4.287132 27 C 4.040343 4.525594 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881406 5.162896 29 C 5.607316 5.082421 7.185223 13.935878 5.627317 30 C 5.335910 4.756029 6.661274 13.759927 5.457773 31 C 4.413720 4.287570 5.338180 12.519255 4.809557 32 H 2.093536 2.144024 6.855703 10.843427 1.077154 33 H 3.225135 2.145373 6.092409 12.481173 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317969 8.950334 3.339809 7.701483 8.554818 37 H 7.529130 9.441256 4.069138 5.620882 8.761778 38 H 8.758714 10.837812 5.823075 3.479429 9.931160 39 H 7.113786 9.371645 4.865503 3.484928 8.241144 40 H 5.540778 7.723217 2.495555 5.635666 6.799104 41 H 3.976286 4.878664 4.934906 10.782836 4.541105 42 H 6.520391 5.769586 8.253938 14.945237 6.396460 43 H 6.091412 5.237915 7.413481 14.645940 6.122049 44 H 3.279005 3.905812 3.767052 10.645551 4.105402 45 H 2.599795 4.192899 2.687519 8.939252 3.800784 46 H 5.620793 7.057152 2.928843 9.535613 6.701922 47 H 6.657603 7.844539 3.443108 10.479359 7.722726 48 H 5.898798 6.796930 4.135813 11.232180 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059639 4.642827 4.775278 3.903996 4.685476 18 C 6.701334 4.261539 4.243359 3.657516 4.328798 19 C 10.728984 8.843294 8.894508 8.885684 9.193780 20 C 7.539328 5.241583 5.256565 4.914256 5.440704 21 C 8.503626 6.289259 6.503713 6.129128 6.732221 22 C 9.460521 7.365749 7.566235 7.320386 7.834973 23 C 9.560180 7.552851 7.595949 7.511334 7.870766 24 C 8.714035 6.707584 6.562469 6.562979 6.804672 25 C 7.670169 5.508669 5.308907 5.204922 5.503911 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929061 5.585209 5.825827 4.937391 5.690508 37 H 8.659615 6.449476 6.798051 6.300347 7.019203 38 H 10.274783 8.229368 8.528029 8.252157 8.814282 39 H 9.033095 7.165560 6.900362 7.033040 7.137533 40 H 7.147274 5.020229 4.586409 4.572748 4.724590 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051040 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043093 8.465494 7.693704 10.053674 7.990197 33 H 5.483049 7.204116 7.028731 11.452363 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025091 2.674280 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568336 9.808873 44 H 3.049302 4.665491 4.602090 9.545809 5.747068 45 H 2.623374 3.921550 3.446823 7.860625 4.308937 46 H 2.745621 4.789290 4.146994 8.477259 5.020543 47 H 2.700052 4.528899 4.396531 9.376488 5.559691 48 H 3.427317 5.715037 5.377688 10.154606 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055100 9.015264 7.911960 6.700152 27 C 8.711421 9.628440 9.393110 8.173881 7.079435 28 C 10.088304 11.010351 10.757911 9.520390 8.445692 29 C 10.817763 11.836890 11.713371 10.535971 9.383827 30 C 10.270432 11.383243 11.420368 10.341297 9.107798 31 C 8.912956 10.044799 10.136568 9.106823 7.846105 32 H 8.879341 9.442948 9.191020 8.330404 7.694258 33 H 8.970000 10.022679 10.224535 9.403414 8.276885 34 H 5.160751 6.037927 5.861529 4.729838 3.552042 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296480 9.101422 8.733039 7.457221 6.460440 42 H 11.892842 12.903432 12.754390 11.557534 10.424633 43 H 10.976484 12.139625 12.262292 11.233655 9.970248 44 H 6.692581 7.867232 8.214279 7.467603 6.220815 45 H 5.283435 6.336367 6.570606 5.817233 4.652505 46 H 6.374903 7.348613 7.216854 6.058121 4.837744 47 H 6.758736 7.900337 8.039851 7.068846 5.767808 48 H 7.786845 8.873842 8.856175 7.736184 6.466003 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772239 6.334910 6.329212 33 H 3.348083 4.237515 4.660454 4.382063 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309233 9.146109 10.504757 11.118324 10.448024 38 H 10.029817 10.650173 12.032749 12.826662 12.324543 39 H 8.139314 8.219529 9.518571 10.628889 10.573990 40 H 5.883805 6.142761 7.490287 8.483720 8.304184 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324556 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310292 8.046209 5.279226 5.197183 37 H 9.072875 9.301222 9.026174 5.700338 6.817862 38 H 10.971873 10.242509 10.818340 7.063400 8.931860 39 H 9.411359 8.364147 9.786855 4.994557 8.045867 40 H 7.099404 7.196701 7.761603 2.741957 5.591222 41 H 3.357700 5.078573 4.931270 3.150424 4.414838 42 H 3.376614 7.024974 5.155093 6.903201 5.941829 43 H 2.128704 7.013677 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351665 7.432434 6.365633 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513064 48 H 3.200021 7.616003 5.753000 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756025 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843076 10.147181 7.398559 5.472343 42 H 10.990460 12.196738 13.897875 11.612035 9.505206 43 H 9.597245 11.068628 13.046750 11.520531 9.212926 44 H 5.528248 6.684873 8.665983 8.017204 5.814950 45 H 4.821004 5.454507 7.177334 6.353696 4.313688 46 H 5.806218 6.818423 8.372637 6.278739 3.955093 47 H 5.431128 6.955501 8.830810 7.476264 5.102198 48 H 6.719075 8.079679 9.865094 7.988520 5.618491 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245771931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847501169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 0.000014 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3100 1489. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 0.000001167 -0.000000216 2 9 0.000001233 0.000001533 0.000000524 3 9 0.000000528 0.000000460 0.000000257 4 8 -0.000000045 -0.000000134 -0.000000016 5 7 0.000001380 -0.000000287 0.000000750 6 7 0.000001109 -0.000000869 0.000000648 7 7 0.000002163 -0.000000520 0.000001189 8 7 -0.000000589 0.000000134 -0.000000349 9 7 -0.000002351 -0.000003049 -0.000000992 10 6 0.000001624 -0.000001089 0.000000993 11 6 0.000001816 -0.000000024 0.000000993 12 6 0.000000849 0.000000214 0.000000420 13 6 0.000000328 0.000000361 0.000000141 14 6 -0.000000067 0.000000989 -0.000000125 15 6 -0.000000579 0.000001216 -0.000000404 16 6 -0.000000243 0.000000672 -0.000000193 17 6 -0.000000705 0.000000507 -0.000000380 18 6 -0.000000758 0.000000003 -0.000000488 19 6 -0.000002051 -0.000002574 -0.000000865 20 6 -0.000001104 -0.000000689 -0.000000474 21 6 -0.000001213 -0.000000894 -0.000000556 22 6 -0.000001506 -0.000001515 -0.000000693 23 6 -0.000001720 -0.000001930 -0.000000755 24 6 -0.000001625 -0.000001721 -0.000000683 25 6 -0.000001325 -0.000001085 -0.000000644 26 6 0.000000645 0.000000701 0.000000273 27 6 0.000000477 0.000000433 0.000000174 28 6 0.000000741 0.000000688 0.000000345 29 6 0.000001146 0.000001274 0.000000479 30 6 0.000001307 0.000001559 0.000000537 31 6 0.000000990 0.000001299 0.000000475 32 1 0.000001718 -0.000001577 0.000001062 33 1 0.000001960 0.000000522 0.000001011 34 1 -0.000000295 -0.000000278 -0.000000127 35 1 0.000000250 0.000001439 0.000000000 36 1 -0.000000738 0.000000540 -0.000000445 37 1 -0.000001012 -0.000000591 -0.000000497 38 1 -0.000001583 -0.000001677 -0.000000689 39 1 -0.000001819 -0.000002025 -0.000000794 40 1 -0.000001261 -0.000000922 -0.000000598 41 1 0.000000103 0.000000028 0.000000054 42 1 0.000001335 0.000001472 0.000000575 43 1 0.000001650 0.000001963 0.000000711 44 1 0.000001020 0.000000642 0.000000505 45 1 0.000000600 -0.000000134 0.000000347 46 1 -0.000000865 0.000000753 -0.000000533 47 1 -0.000000845 0.000001583 -0.000000597 48 1 -0.000000399 0.000001433 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000021 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -4.41D-11 DEPred=-3.48D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.00694408D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72973 0.27027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.924080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900801 8.090843 6.694011 2 9 0 -1.723570 11.016848 3.033704 3 9 0 2.311083 9.211224 -0.086310 4 8 0 1.182468 8.320950 4.470131 5 7 0 1.081534 11.278821 4.989412 6 7 0 2.355156 11.067799 5.378244 7 7 0 2.183459 13.004704 4.225258 8 7 0 -0.474356 7.323292 6.509527 9 7 0 3.564423 4.011023 12.041783 10 6 0 2.971848 12.129521 4.897513 11 6 0 1.001227 12.430686 4.301015 12 6 0 0.044779 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246134 7.079332 3.480130 16 6 0 -1.420545 7.885672 5.816485 17 6 0 -2.169509 7.369002 8.064574 18 6 0 -0.874059 7.026975 7.792590 19 6 0 2.813721 4.524073 11.323211 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191065 6.311960 10.084733 22 6 0 0.701821 5.700187 10.942720 23 6 0 1.886970 5.155127 10.439305 24 6 0 2.162989 5.231897 9.071955 25 6 0 1.260678 5.843339 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216692 9.193192 1.985001 28 6 0 1.305864 9.653687 0.684412 29 6 0 0.399078 10.549146 0.148835 30 6 0 -0.633364 11.001701 0.958258 31 6 0 -0.719155 10.539121 2.255743 32 1 0 4.028206 12.281045 5.043832 33 1 0 0.073641 12.798907 3.895190 34 1 0 1.028592 7.882516 5.322466 35 1 0 -2.084132 8.959725 4.117380 36 1 0 -2.727620 7.220859 8.972581 37 1 0 -1.093662 6.747438 10.489823 38 1 0 0.493888 5.647058 12.001426 39 1 0 3.079478 4.810970 8.684754 40 1 0 1.467158 5.898131 7.163152 41 1 0 1.944556 8.498201 2.371683 42 1 0 0.505969 10.884642 -0.871749 43 1 0 -1.366772 11.708202 0.598871 44 1 0 -0.910050 10.827569 5.197706 45 1 0 0.190137 9.913119 6.237514 46 1 0 -0.388021 6.452609 3.714423 47 1 0 -2.155314 6.497325 3.620379 48 1 0 -1.183264 7.378030 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831690 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378462 3.429582 5.616913 3.004803 0.000000 6 N 6.182119 4.704835 5.771496 3.121705 1.348271 7 N 7.489356 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514172 9 N 9.329668 12.577358 13.255323 9.032115 10.426963 10 C 7.350261 5.172888 5.813050 4.229627 2.074951 11 C 6.307653 3.321074 5.597257 4.117205 1.344296 12 C 3.965847 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790718 2.436165 3.824311 15 C 3.753679 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230192 9.481899 5.006194 5.942439 18 C 2.538971 6.267994 8.774574 4.116116 5.455304 19 C 8.173561 11.465560 12.345007 8.002623 9.420409 20 C 3.976234 7.543410 9.508923 4.793167 6.229240 21 C 4.690851 8.614032 10.868145 6.119345 7.228520 22 C 6.061819 9.833715 11.685744 6.999560 8.167449 23 C 6.750437 10.111316 11.288063 6.793365 8.237092 24 C 6.282528 9.221252 9.986531 5.628540 7.375771 25 C 4.970174 7.911065 9.025907 4.496446 6.326409 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731222 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389519 31 C 5.518321 1.357313 4.053500 3.666056 3.355977 32 H 8.263899 6.222679 6.220183 4.910164 3.112923 33 H 6.232702 2.673548 5.807749 4.648887 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119544 10.555263 6.063913 6.844146 37 H 4.413465 8.615007 11.380558 6.625209 7.451135 38 H 6.757563 10.685121 12.732590 8.021487 9.012792 39 H 7.105235 9.670396 9.842979 5.803590 7.712356 40 H 4.909902 7.309880 8.015204 3.633657 5.815985 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902530 43 H 7.251845 2.556108 4.497887 5.740971 5.045336 44 H 3.700228 2.319600 6.396021 3.345315 2.052662 45 H 3.617039 3.891644 6.706849 2.577473 2.053653 46 H 4.227979 4.804097 5.416705 2.555040 5.203606 47 H 3.541505 4.577847 6.407300 3.897239 5.934151 48 H 4.647016 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780755 11.995475 7.608464 0.000000 10 C 1.318584 1.356256 6.129824 10.830593 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435731 3.585620 3.288210 9.919174 3.463119 13 C 3.210723 4.413599 2.959806 9.975285 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135667 10.288726 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176397 17 C 6.431956 8.090105 2.300827 7.744172 7.689367 18 C 5.708341 7.603125 1.376160 6.844832 7.014873 19 C 8.852867 11.076970 6.466732 1.158931 9.957782 20 C 6.183377 8.269086 2.455417 5.378752 7.478786 21 C 7.159070 9.206770 3.726277 4.819549 8.411616 22 C 7.906211 10.033719 4.865292 3.500815 9.112293 23 C 7.797001 10.015894 5.071485 2.586650 8.973884 24 C 6.909283 9.160099 4.230315 3.503487 8.102928 25 C 6.047926 8.252710 2.851617 4.822717 7.313931 26 C 3.660007 4.168026 4.416993 11.331580 4.287130 27 C 4.040340 4.525595 5.179528 11.554462 4.492808 28 C 5.013260 4.953491 6.521647 12.881405 5.162894 29 C 5.607313 5.082421 7.185223 13.935877 5.627314 30 C 5.335907 4.756028 6.661274 13.759925 5.457771 31 C 4.413717 4.287569 5.338180 12.519253 4.809555 32 H 2.093536 2.144024 6.855701 10.843416 1.077154 33 H 3.225135 2.145373 6.092406 12.481163 3.138843 34 H 3.450929 5.364176 1.995169 8.158929 4.689763 35 H 5.073562 5.880971 3.315367 10.917509 6.018234 36 H 7.317979 8.950342 3.339809 7.701484 8.554827 37 H 7.529150 9.441274 4.069140 5.620881 8.761798 38 H 8.758727 10.837822 5.823076 3.479429 9.931173 39 H 7.113758 9.371618 4.865502 3.484929 8.241114 40 H 5.540749 7.723191 2.495553 5.635666 6.799076 41 H 3.976283 4.878666 4.934906 10.782836 4.541104 42 H 6.520387 5.769585 8.253938 14.945236 6.396457 43 H 6.091409 5.237913 7.413480 14.645937 6.122046 44 H 3.279005 3.905812 3.767049 10.645544 4.105402 45 H 2.599796 4.192899 2.687516 8.939244 3.800784 46 H 5.620791 7.057152 2.928848 9.535621 6.701921 47 H 6.657602 7.844540 3.443112 10.479367 7.722726 48 H 5.898796 6.796931 4.135816 11.232187 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059645 4.642832 4.775280 3.903996 4.685474 18 C 6.701335 4.261539 4.243360 3.657516 4.328799 19 C 10.728975 8.843287 8.894506 8.885685 9.193786 20 C 7.539325 5.241581 5.256564 4.914257 5.440707 21 C 8.503632 6.289264 6.503717 6.129130 6.732222 22 C 9.460524 7.365751 7.566237 7.320387 7.834975 23 C 9.560173 7.552846 7.595948 7.511334 7.870771 24 C 8.714019 6.707571 6.562463 6.562979 6.804679 25 C 7.670154 5.508657 5.308901 5.204922 5.503918 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986442 3.631132 2.524537 3.557026 3.573420 28 C 4.569940 4.767812 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571106 33 H 1.077356 2.827095 3.681036 4.707064 5.884524 34 H 4.661540 2.620548 1.920115 2.501497 3.035405 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929068 5.585215 5.825830 4.937391 5.690505 37 H 8.659631 6.449489 6.798058 6.300349 7.019202 38 H 10.274791 8.229374 8.528034 8.252159 8.814283 39 H 9.033071 7.165543 6.900353 7.033040 7.137542 40 H 7.147251 5.020210 4.586398 4.572747 4.724600 41 H 4.480696 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727868 10.277348 6.743691 27 C 4.831656 7.194112 6.541547 10.561882 7.379019 28 C 6.074319 8.471410 7.885295 11.906746 8.755039 29 C 6.521302 8.908978 8.511966 12.922797 9.527378 30 C 5.825089 8.127483 7.909771 12.699383 9.051039 31 C 4.495734 6.774637 6.558647 11.440323 7.717162 32 H 7.043095 8.465502 7.693707 10.053665 7.990196 33 H 5.483050 7.204120 7.028731 11.452354 8.019247 34 H 2.498467 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832547 6.940996 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672356 8.596874 13.568334 9.808872 44 H 3.049303 4.665496 4.602090 9.545802 5.747066 45 H 2.623376 3.921557 3.446824 7.860618 4.308934 46 H 2.745622 4.789289 4.146996 8.477267 5.020547 47 H 2.700051 4.528895 4.396531 9.376494 5.559694 48 H 3.427317 5.715035 5.377689 10.154612 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012205 9.055102 9.015263 7.911955 6.700147 27 C 8.711425 9.628443 9.393110 8.173877 7.079431 28 C 10.088308 11.010355 10.757911 9.520387 8.445688 29 C 10.817767 11.836892 11.713370 10.535967 9.383824 30 C 10.270435 11.383245 11.420367 10.341292 9.107794 31 C 8.912960 10.044801 10.136566 9.106818 7.846100 32 H 8.879352 9.442955 9.191013 8.330384 7.694240 33 H 8.970005 10.022680 10.224528 9.403399 8.276871 34 H 5.160755 6.037931 5.861528 4.729833 3.552036 35 H 6.797327 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296484 9.101426 8.733040 7.457218 6.460437 42 H 11.892845 12.903435 12.754390 11.557530 10.424630 43 H 10.976487 12.139627 12.262290 11.233650 9.970243 44 H 6.692585 7.867234 8.214273 7.467592 6.220804 45 H 5.283441 6.336370 6.570599 5.817219 4.652490 46 H 6.374905 7.348617 7.216861 6.058130 4.837753 47 H 6.758735 7.900337 8.039857 7.068857 5.767818 48 H 7.786846 8.873844 8.856180 7.736192 6.466009 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176857 5.176475 5.772235 6.334906 6.329208 33 H 3.348086 4.237519 4.660459 4.382066 3.515021 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935403 9.105495 37 H 8.309240 9.146116 10.504764 11.118331 10.448031 38 H 10.029821 10.650178 12.032754 12.826667 12.324547 39 H 8.139306 8.219522 9.518565 10.628882 10.573982 40 H 5.883795 6.142753 7.490279 8.483713 8.304176 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902231 4.150439 0.000000 34 H 4.417800 5.331264 5.207681 0.000000 35 H 2.797025 7.017845 4.409611 3.507372 0.000000 36 H 7.756333 9.310302 8.046215 5.279228 5.197182 37 H 9.072882 9.301244 9.026187 5.700346 6.817864 38 H 10.971877 10.242524 10.818346 7.063405 8.931861 39 H 9.411350 8.364115 9.786834 4.994549 8.045865 40 H 7.099396 7.196671 7.761583 2.741943 5.591221 41 H 3.357700 5.078571 4.931274 3.150425 4.414838 42 H 3.376614 7.024969 5.155097 6.903201 5.941830 43 H 2.128704 7.013673 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576282 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616001 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279467 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843083 10.147187 7.398553 5.472335 42 H 10.990461 12.196745 13.897880 11.612028 9.505199 43 H 9.597247 11.068635 13.046753 11.520523 9.212918 44 H 5.528254 6.684884 8.665988 8.017188 5.814934 45 H 4.821012 5.454521 7.177341 6.353676 4.313666 46 H 5.806216 6.818423 8.372639 6.278752 3.955106 47 H 5.431123 6.955495 8.830808 7.476278 5.102213 48 H 6.719072 8.079679 9.865095 7.988529 5.618500 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187558 4.648969 4.321502 47 H 4.729871 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245885982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847615226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2555 456. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 0.000001173 -0.000000239 2 9 0.000001246 0.000001522 0.000000513 3 9 0.000000549 0.000000454 0.000000244 4 8 -0.000000049 -0.000000138 -0.000000007 5 7 0.000001262 -0.000000225 0.000000700 6 7 0.000001148 -0.000000897 0.000000716 7 7 0.000002096 -0.000000566 0.000001161 8 7 -0.000000593 0.000000104 -0.000000371 9 7 -0.000002304 -0.000003096 -0.000000949 10 6 0.000001675 -0.000001028 0.000000989 11 6 0.000001825 -0.000000031 0.000000986 12 6 0.000000833 0.000000191 0.000000417 13 6 0.000000314 0.000000423 0.000000125 14 6 -0.000000058 0.000000987 -0.000000110 15 6 -0.000000587 0.000001206 -0.000000415 16 6 -0.000000328 0.000000720 -0.000000245 17 6 -0.000000664 0.000000523 -0.000000381 18 6 -0.000000783 -0.000000017 -0.000000397 19 6 -0.000002216 -0.000002453 -0.000001021 20 6 -0.000001094 -0.000000680 -0.000000520 21 6 -0.000001183 -0.000000893 -0.000000515 22 6 -0.000001400 -0.000001547 -0.000000709 23 6 -0.000001695 -0.000001955 -0.000000712 24 6 -0.000001670 -0.000001737 -0.000000612 25 6 -0.000001291 -0.000001128 -0.000000613 26 6 0.000000608 0.000000728 0.000000252 27 6 0.000000438 0.000000451 0.000000217 28 6 0.000000713 0.000000724 0.000000316 29 6 0.000001134 0.000001273 0.000000494 30 6 0.000001307 0.000001532 0.000000584 31 6 0.000001052 0.000001256 0.000000452 32 1 0.000001726 -0.000001579 0.000001074 33 1 0.000002018 0.000000498 0.000001031 34 1 -0.000000280 -0.000000290 -0.000000127 35 1 0.000000262 0.000001420 0.000000011 36 1 -0.000000733 0.000000537 -0.000000438 37 1 -0.000001015 -0.000000556 -0.000000494 38 1 -0.000001579 -0.000001648 -0.000000720 39 1 -0.000001856 -0.000002037 -0.000000800 40 1 -0.000001277 -0.000000939 -0.000000608 41 1 0.000000119 0.000000024 0.000000062 42 1 0.000001336 0.000001467 0.000000580 43 1 0.000001649 0.000001957 0.000000706 44 1 0.000001061 0.000000630 0.000000511 45 1 0.000000603 -0.000000124 0.000000336 46 1 -0.000000869 0.000000752 -0.000000536 47 1 -0.000000840 0.000001585 -0.000000599 48 1 -0.000000395 0.000001426 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000029 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.64D-11 DEPred=-3.92D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.84238857D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 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2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 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-0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.367020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900783 8.090877 6.694022 2 9 0 -1.723583 11.016831 3.033688 3 9 0 2.311106 9.211236 -0.086296 4 8 0 1.182476 8.320971 4.470142 5 7 0 1.081511 11.278839 4.989416 6 7 0 2.355129 11.067834 5.378270 7 7 0 2.183431 13.004723 4.225257 8 7 0 -0.474354 7.323283 6.509524 9 7 0 3.564408 4.010969 12.041764 10 6 0 2.971818 12.129556 4.897536 11 6 0 1.001203 12.430695 4.301003 12 6 0 0.044762 10.309829 5.235365 13 6 0 0.064245 9.133179 4.230342 14 6 0 -1.252285 8.309440 4.388234 15 6 0 -1.246108 7.079320 3.480135 16 6 0 -1.420539 7.885674 5.816485 17 6 0 -2.169492 7.369037 8.064586 18 6 0 -0.874050 7.026985 7.792593 19 6 0 2.813710 4.524031 11.323196 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191030 6.312011 10.084740 22 6 0 0.701851 5.700225 10.942724 23 6 0 1.886964 5.155099 10.439295 24 6 0 2.162953 5.231817 9.071936 25 6 0 1.260647 5.843273 8.221562 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216704 9.193202 1.985009 28 6 0 1.305879 9.653691 0.684419 29 6 0 0.399086 10.549138 0.148832 30 6 0 -0.633366 11.001686 0.958247 31 6 0 -0.719159 10.539111 2.255734 32 1 0 4.028172 12.281093 5.043871 33 1 0 0.073621 12.798901 3.895158 34 1 0 1.028596 7.882529 5.322473 35 1 0 -2.084130 8.959710 4.117370 36 1 0 -2.727597 7.220907 8.972598 37 1 0 -1.093597 6.747543 10.489839 38 1 0 0.493943 5.647137 12.001436 39 1 0 3.079415 4.810839 8.684725 40 1 0 1.467103 5.898026 7.163130 41 1 0 1.944574 8.498221 2.371699 42 1 0 0.505979 10.884631 -0.871753 43 1 0 -1.366780 11.708177 0.598854 44 1 0 -0.910071 10.827571 5.197694 45 1 0 0.190115 9.913133 6.237514 46 1 0 -0.387992 6.452607 3.714440 47 1 0 -2.155284 6.497306 3.620381 48 1 0 -1.183232 7.378013 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831672 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378424 3.429588 5.616915 3.004800 0.000000 6 N 6.182078 4.704844 5.771514 3.121709 1.348271 7 N 7.489320 4.542721 5.744244 4.795770 2.185598 8 N 2.551627 5.223438 7.404592 2.810612 4.514185 9 N 9.329667 12.577376 13.255315 9.032118 10.427000 10 C 7.350220 5.172899 5.813064 4.229626 2.074952 11 C 6.307619 3.321079 5.597246 4.117196 1.344296 12 C 3.965812 2.911061 5.887555 2.415682 1.440249 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942411 18 C 2.538971 6.267995 8.774569 4.116111 5.455299 19 C 8.173559 11.465576 12.345000 8.002626 9.420442 20 C 3.976234 7.543416 9.508917 4.793164 6.229248 21 C 4.690852 8.614022 10.868126 6.119325 7.228490 22 C 6.061820 9.833711 11.685725 6.999544 8.167432 23 C 6.750436 10.111329 11.288056 6.793366 8.237119 24 C 6.282526 9.221280 9.986538 5.628562 7.375837 25 C 4.970172 7.911092 9.025915 4.496470 6.326471 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351664 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731216 3.612043 2.345440 4.924648 4.942612 30 C 6.820051 2.344409 3.600930 4.776706 4.389525 31 C 5.518309 1.357313 4.053500 3.666056 3.355983 32 H 8.263857 6.222691 6.220205 4.910165 3.112924 33 H 6.232673 2.673546 5.807724 4.648874 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413012 35 H 2.839178 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063903 6.844111 37 H 4.413467 8.614980 11.380528 6.625173 7.451066 38 H 6.757564 10.685109 12.732563 8.021462 9.012754 39 H 7.105232 9.670437 9.842998 5.803629 7.712454 40 H 4.909898 7.309921 8.015228 3.633711 5.816087 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755115 4.498988 2.583733 5.963711 5.902536 43 H 7.251834 2.556107 4.497887 5.740971 5.045343 44 H 3.700192 2.319600 6.396021 3.345315 2.052662 45 H 3.616997 3.891644 6.706850 2.577472 2.053652 46 H 4.227997 4.804099 5.416711 2.555041 5.203606 47 H 3.541540 4.577846 6.407301 3.897241 5.934151 48 H 4.647035 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675361 0.000000 9 N 9.780790 11.995519 7.608462 0.000000 10 C 1.318584 1.356256 6.129834 10.830633 0.000000 11 C 2.202500 1.316399 5.756777 11.720972 2.080831 12 C 2.435732 3.585620 3.288224 9.919204 3.463119 13 C 3.210729 4.413596 2.959811 9.975294 4.228169 14 C 4.647832 5.820343 2.465269 10.012687 5.718018 15 C 5.699128 6.886751 3.135652 10.288699 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431920 8.090076 2.300827 7.744170 7.689332 18 C 5.708329 7.603119 1.376160 6.844831 7.014862 19 C 8.852898 11.077008 6.466731 1.158931 9.957817 20 C 6.183378 8.269094 2.455416 5.378751 7.478788 21 C 7.159024 9.206735 3.726273 4.819549 8.411570 22 C 7.906181 10.033699 4.865289 3.500815 9.112263 23 C 7.797024 10.015925 5.071484 2.586650 8.973910 24 C 6.909356 9.160173 4.230316 3.503487 8.103005 25 C 6.047994 8.252778 2.851619 4.822716 7.314001 26 C 3.660020 4.168025 4.416995 11.331586 4.287140 27 C 4.040356 4.525590 5.179528 11.554461 4.492818 28 C 5.013279 4.953488 6.521647 12.881403 5.162908 29 C 5.607331 5.082423 7.185223 13.935880 5.627331 30 C 5.335923 4.756033 6.661276 13.759933 5.457787 31 C 4.413731 4.287574 5.338183 12.519263 4.809568 32 H 2.093536 2.144024 6.855709 10.843455 1.077154 33 H 3.225135 2.145373 6.092419 12.481207 3.138843 34 H 3.450938 5.364177 1.995169 8.158933 4.689768 35 H 5.073566 5.880973 3.315369 10.917510 6.018238 36 H 7.317933 8.950305 3.339809 7.701481 8.554782 37 H 7.529061 9.441196 4.069133 5.620882 8.761707 38 H 8.758670 10.837776 5.823072 3.479429 9.931114 39 H 7.113875 9.371732 4.865506 3.484927 8.241237 40 H 5.540869 7.723300 2.495559 5.635666 6.799195 41 H 3.976297 4.878657 4.934904 10.782831 4.541110 42 H 6.520406 5.769588 8.253938 14.945237 6.396475 43 H 6.091425 5.237922 7.413483 14.645948 6.122064 44 H 3.279004 3.905814 3.767065 10.645577 4.105402 45 H 2.599792 4.192900 2.687532 8.939279 3.800782 46 H 5.620797 7.057150 2.928827 9.535585 6.701924 47 H 6.657606 7.844539 3.443096 10.479333 7.722729 48 H 5.898804 6.796929 4.135803 11.232157 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059621 4.642809 4.775270 3.903997 4.685484 18 C 6.701333 4.261537 4.243357 3.657514 4.328793 19 C 10.729012 8.843315 8.894514 8.885681 9.193760 20 C 7.539336 5.241591 5.256566 4.914254 5.440693 21 C 8.503606 6.289243 6.503701 6.129124 6.732217 22 C 9.460512 7.365742 7.566226 7.320382 7.834965 23 C 9.560204 7.552870 7.595954 7.511331 7.870748 24 C 8.714087 6.707624 6.562487 6.562978 6.804646 25 C 7.670216 5.508709 5.308926 5.204922 5.503886 26 C 3.274622 2.526942 1.516902 2.515738 3.005707 27 C 3.986431 3.631132 2.524537 3.557026 3.573422 28 C 4.569930 4.767813 3.792909 4.697815 4.577778 29 C 4.598187 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501494 3.035396 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585188 5.825818 4.937392 5.690518 37 H 8.659566 6.449437 6.798026 6.300340 7.019207 38 H 10.274757 8.229349 8.528015 8.252152 8.814278 39 H 9.033171 7.165619 6.900391 7.033041 7.137500 40 H 7.147349 5.020293 4.586445 4.572750 4.724555 41 H 4.480683 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676126 5.091554 5.453683 44 H 2.650855 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277353 6.743691 27 C 4.831656 7.194106 6.541543 10.561881 7.379016 28 C 6.074319 8.471406 7.885291 11.906744 8.755035 29 C 6.521301 8.908973 8.511963 12.922799 9.527377 30 C 5.825088 8.127476 7.909770 12.699390 9.051040 31 C 4.495733 6.774629 6.558645 11.440333 7.717164 32 H 7.043089 8.465463 7.693693 10.053698 7.990195 33 H 5.483048 7.204104 7.028734 11.452393 8.019262 34 H 2.498463 4.243892 3.233189 7.104563 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832542 6.940990 42 H 7.578769 9.968736 9.584195 13.946312 10.596231 43 H 6.468238 8.672349 8.596873 13.568344 9.808875 44 H 3.049301 4.665476 4.602092 9.545833 5.747079 45 H 2.623369 3.921526 3.446820 7.860651 4.308946 46 H 2.745620 4.789296 4.146986 8.477232 5.020527 47 H 2.700053 4.528915 4.396529 9.376463 5.559680 48 H 3.427317 5.715044 5.377684 10.154584 6.478350 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015267 7.911975 6.700168 27 C 8.711407 9.628427 9.393108 8.173891 7.079446 28 C 10.088290 11.010339 10.757909 9.520399 8.445701 29 C 10.817751 11.836880 11.713371 10.535982 9.383838 30 C 10.270422 11.383236 11.420372 10.341312 9.107813 31 C 8.912947 10.044793 10.136574 9.106841 7.846122 32 H 8.879299 9.442918 9.191037 8.330464 7.694312 33 H 8.969989 10.022677 10.224561 9.403462 8.276930 34 H 5.160736 6.037916 5.861530 4.729854 3.552060 35 H 6.797326 8.060483 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733034 7.457229 6.460449 42 H 11.892830 12.903421 12.754389 11.557544 10.424643 43 H 10.976476 12.139619 12.262298 11.233672 9.970263 44 H 6.692571 7.867231 8.214300 7.467643 6.220853 45 H 5.283417 6.336361 6.570628 5.817281 4.652552 46 H 6.374894 7.348600 7.216829 6.058086 4.837711 47 H 6.758739 7.900333 8.039830 7.068811 5.767774 48 H 7.786839 8.873832 8.856156 7.736159 6.465979 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176870 5.176491 5.772256 6.334930 6.329229 33 H 3.348070 4.237497 4.660435 4.382045 3.515005 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235663 8.262800 9.533167 9.935397 9.105488 37 H 8.309209 9.146085 10.504734 11.118302 10.448003 38 H 10.029801 10.650154 12.032730 12.826645 12.324530 39 H 8.139340 8.219549 9.518589 10.628909 10.574014 40 H 5.883834 6.142786 7.490308 8.483742 8.304209 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774544 0.000000 33 H 2.902217 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017850 4.409610 3.507371 0.000000 36 H 7.756324 9.310252 8.046194 5.279218 5.197184 37 H 9.072853 9.301143 9.026137 5.700312 6.817858 38 H 10.971861 10.242454 10.818324 7.063383 8.931858 39 H 9.411386 8.364248 9.786924 4.994585 8.045871 40 H 7.099433 7.196796 7.761670 2.741999 5.591227 41 H 3.357700 5.078583 4.931252 3.150422 4.414838 42 H 3.376614 7.024995 5.155076 6.903200 5.941829 43 H 2.128704 7.013695 3.758997 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665051 3.718583 2.379853 3.252109 46 H 4.351667 7.432438 6.365626 2.576270 3.053654 47 H 4.501211 8.585665 6.689814 3.866917 2.513064 48 H 3.200022 7.616009 5.752992 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843051 10.147159 7.398577 5.472367 42 H 10.990456 12.196716 13.897859 11.612053 9.505226 43 H 9.597239 11.068609 13.046738 11.520556 9.212951 44 H 5.528229 6.684841 8.665971 8.017259 5.815007 45 H 4.820976 5.454461 7.177314 6.353762 4.313763 46 H 5.806226 6.818423 8.372627 6.278697 3.955047 47 H 5.431147 6.955519 8.830814 7.476217 5.102146 48 H 6.719085 8.079681 9.865087 7.988488 5.618460 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440123 6.187561 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245557242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847286459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000016 -0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000305 0.000001189 -0.000000233 2 9 0.000001228 0.000001539 0.000000523 3 9 0.000000568 0.000000447 0.000000238 4 8 -0.000000128 -0.000000158 -0.000000059 5 7 0.000001483 -0.000000220 0.000000606 6 7 0.000001097 -0.000000853 0.000000816 7 7 0.000002013 -0.000000388 0.000001276 8 7 -0.000000621 0.000000168 -0.000000230 9 7 -0.000002293 -0.000003115 -0.000000924 10 6 0.000001680 -0.000001311 0.000000876 11 6 0.000001800 0.000000043 0.000000957 12 6 0.000000762 0.000000146 0.000000456 13 6 0.000000431 0.000000377 0.000000118 14 6 -0.000000149 0.000000951 -0.000000130 15 6 -0.000000538 0.000001218 -0.000000437 16 6 -0.000000121 0.000000656 -0.000000249 17 6 -0.000000581 0.000000431 -0.000000399 18 6 -0.000000768 -0.000000011 -0.000000425 19 6 -0.000002058 -0.000002511 -0.000000887 20 6 -0.000001115 -0.000000668 -0.000000582 21 6 -0.000001218 -0.000000886 -0.000000598 22 6 -0.000001514 -0.000001529 -0.000000631 23 6 -0.000001759 -0.000001929 -0.000000788 24 6 -0.000001594 -0.000001726 -0.000000719 25 6 -0.000001401 -0.000001035 -0.000000611 26 6 0.000000563 0.000000757 0.000000319 27 6 0.000000465 0.000000475 0.000000129 28 6 0.000000680 0.000000709 0.000000400 29 6 0.000001127 0.000001279 0.000000499 30 6 0.000001352 0.000001548 0.000000491 31 6 0.000001076 0.000001204 0.000000490 32 1 0.000001723 -0.000001566 0.000001060 33 1 0.000001999 0.000000475 0.000001040 34 1 -0.000000287 -0.000000257 -0.000000099 35 1 0.000000264 0.000001444 0.000000006 36 1 -0.000000750 0.000000558 -0.000000453 37 1 -0.000001023 -0.000000606 -0.000000494 38 1 -0.000001589 -0.000001677 -0.000000708 39 1 -0.000001832 -0.000002016 -0.000000795 40 1 -0.000001258 -0.000000920 -0.000000579 41 1 0.000000115 0.000000004 0.000000036 42 1 0.000001323 0.000001468 0.000000594 43 1 0.000001653 0.000001963 0.000000707 44 1 0.000001056 0.000000635 0.000000511 45 1 0.000000594 -0.000000088 0.000000338 46 1 -0.000000874 0.000000757 -0.000000528 47 1 -0.000000857 0.000001579 -0.000000597 48 1 -0.000000419 0.000001449 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003115 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000039 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.55D-12 DEPred=-1.37D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.75902681D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00001 0.00001 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 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-0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.912210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090819 6.694002 2 9 0 -1.723563 11.016857 3.033714 3 9 0 2.311073 9.211223 -0.086317 4 8 0 1.182464 8.320936 4.470122 5 7 0 1.081546 11.278809 4.989412 6 7 0 2.355171 11.067777 5.378228 7 7 0 2.183471 13.004694 4.225264 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564432 4.011057 12.041795 10 6 0 2.971864 12.129500 4.897500 11 6 0 1.001237 12.430682 4.301027 12 6 0 0.044789 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309447 4.388235 15 6 0 -1.246149 7.079337 3.480123 16 6 0 -1.420548 7.885668 5.816483 17 6 0 -2.169519 7.368981 8.064566 18 6 0 -0.874063 7.026968 7.792588 19 6 0 2.813727 4.524100 11.323221 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191079 6.311943 10.084730 22 6 0 0.701810 5.700178 10.942720 23 6 0 1.886974 5.155144 10.439311 24 6 0 2.163004 5.231932 9.071965 25 6 0 1.260690 5.843366 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193189 1.984996 28 6 0 1.305858 9.653688 0.684409 29 6 0 0.399076 10.549155 0.148838 30 6 0 -0.633362 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028224 12.281017 5.043810 33 1 0 0.073649 12.798910 3.895215 34 1 0 1.028590 7.882508 5.322460 35 1 0 -2.084133 8.959732 4.117385 36 1 0 -2.727632 7.220830 8.972569 37 1 0 -1.093688 6.747400 10.489815 38 1 0 0.493868 5.647035 12.001423 39 1 0 3.079504 4.811025 8.684769 40 1 0 1.467180 5.898171 7.163161 41 1 0 1.944548 8.498192 2.371674 42 1 0 0.505966 10.884654 -0.871745 43 1 0 -1.366767 11.708218 0.598883 44 1 0 -0.910038 10.827564 5.197713 45 1 0 0.190149 9.913107 6.237514 46 1 0 -0.388037 6.452609 3.714410 47 1 0 -2.155330 6.497333 3.620375 48 1 0 -1.183282 7.378040 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378482 3.429578 5.616909 3.004806 0.000000 6 N 6.182142 4.704828 5.771481 3.121703 1.348271 7 N 7.489376 4.542709 5.744252 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329668 12.577346 13.255329 9.032113 10.426939 10 C 7.350283 5.172882 5.813039 4.229629 2.074951 11 C 6.307671 3.321072 5.597265 4.117213 1.344296 12 C 3.965865 2.911060 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753668 3.991399 5.469759 2.901693 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942454 18 C 2.538971 6.267993 8.774577 4.116119 5.455305 19 C 8.173561 11.465549 12.345013 8.002621 9.420386 20 C 3.976234 7.543405 9.508927 4.793168 6.229233 21 C 4.690850 8.614031 10.868154 6.119354 7.228527 22 C 6.061819 9.833711 11.685753 6.999566 8.167448 23 C 6.750438 10.111306 11.288069 6.793364 8.237074 24 C 6.282529 9.221238 9.986532 5.628532 7.375739 25 C 4.970175 7.911053 9.025907 4.496437 6.326379 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820066 2.344410 3.600930 4.776706 4.389514 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263922 6.222671 6.220165 4.910164 3.112923 33 H 6.232715 2.673550 5.807767 4.648896 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119549 10.555266 6.063919 6.844164 37 H 4.413464 8.615012 11.380571 6.625223 7.451157 38 H 6.757562 10.685120 12.732601 8.021496 9.012799 39 H 7.105235 9.670378 9.842976 5.803575 7.712310 40 H 4.909904 7.309864 8.015199 3.633637 5.815941 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755122 4.498988 2.583733 5.963711 5.902526 43 H 7.251850 2.556108 4.497887 5.740971 5.045331 44 H 3.700247 2.319600 6.396021 3.345315 2.052662 45 H 3.617063 3.891644 6.706848 2.577474 2.053653 46 H 4.227970 4.804095 5.416703 2.555038 5.203606 47 H 3.541486 4.577847 6.407302 3.897238 5.934150 48 H 4.647004 3.727064 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780733 11.995446 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830568 0.000000 11 C 2.202501 1.316399 5.756757 11.720902 2.080831 12 C 2.435731 3.585620 3.288201 9.919154 3.463119 13 C 3.210719 4.413601 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288744 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431977 8.090119 2.300827 7.744172 7.689386 18 C 5.708346 7.603125 1.376160 6.844832 7.014878 19 C 8.852848 11.076944 6.466733 1.158931 9.957760 20 C 6.183374 8.269079 2.455417 5.378752 7.478782 21 C 7.159085 9.206777 3.726278 4.819548 8.411630 22 C 7.906218 10.033718 4.865293 3.500814 9.112300 23 C 7.796986 10.015874 5.071485 2.586650 8.973867 24 C 6.909248 9.160064 4.230315 3.503487 8.102892 25 C 6.047895 8.252680 2.851616 4.822717 7.313900 26 C 3.659998 4.168028 4.416991 11.331576 4.287124 27 C 4.040328 4.525599 5.179529 11.554463 4.492800 28 C 5.013246 4.953493 6.521649 12.881407 5.162882 29 C 5.607299 5.082419 7.185223 13.935876 5.627301 30 C 5.335895 4.756024 6.661273 13.759919 5.457759 31 C 4.413708 4.287567 5.338177 12.519245 4.809546 32 H 2.093536 2.144024 6.855696 10.843392 1.077154 33 H 3.225135 2.145373 6.092397 12.481134 3.138843 34 H 3.450922 5.364176 1.995169 8.158927 4.689759 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318004 8.950359 3.339809 7.701485 8.554851 37 H 7.529183 9.441297 4.069142 5.620880 8.761831 38 H 8.758744 10.837830 5.823077 3.479428 9.931190 39 H 7.113706 9.371567 4.865502 3.484929 8.241059 40 H 5.540698 7.723146 2.495552 5.635666 6.799026 41 H 3.976273 4.878672 4.934908 10.782841 4.541098 42 H 6.520373 5.769583 8.253939 14.945236 6.396443 43 H 6.091398 5.237908 7.413478 14.645929 6.122034 44 H 3.279006 3.905810 3.767038 10.645521 4.105402 45 H 2.599799 4.192898 2.687505 8.939220 3.800786 46 H 5.620788 7.057155 2.928861 9.535645 6.701919 47 H 6.657599 7.844541 3.443122 10.479388 7.722724 48 H 5.898791 6.796933 4.135825 11.232206 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059655 4.642843 4.775285 3.903996 4.685469 18 C 6.701333 4.261538 4.243361 3.657517 4.328803 19 C 10.728949 8.843268 8.894500 8.885687 9.193802 20 C 7.539315 5.241573 5.256563 4.914258 5.440717 21 C 8.503634 6.289266 6.503721 6.129132 6.732228 22 C 9.460519 7.365748 7.566239 7.320389 7.834984 23 C 9.560152 7.552830 7.595943 7.511336 7.870786 24 C 8.713986 6.707545 6.562452 6.562981 6.804699 25 C 7.670125 5.508631 5.308890 5.204923 5.503936 26 C 3.274634 2.526940 1.516902 2.515737 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573420 28 C 4.569947 4.767811 3.792909 4.697815 4.577777 29 C 4.598198 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707067 5.884530 34 H 4.661541 2.620543 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585229 5.825835 4.937390 5.690499 37 H 8.659647 6.449504 6.798069 6.300352 7.019203 38 H 10.274793 8.229376 8.528039 8.252161 8.814289 39 H 9.033026 7.165507 6.900337 7.033041 7.137566 40 H 7.147210 5.020173 4.586379 4.572748 4.724624 41 H 4.480705 3.884816 2.719075 3.784436 3.663653 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453681 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511967 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774640 6.558646 11.440316 7.717160 32 H 7.043098 8.465523 7.693713 10.053644 7.990195 33 H 5.483050 7.204125 7.028725 11.452326 8.019234 34 H 2.498469 4.243908 3.233198 7.104558 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284535 9.832552 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568327 9.808870 44 H 3.049303 4.665505 4.602086 9.545781 5.747055 45 H 2.623379 3.921572 3.446824 7.860596 4.308924 46 H 2.745623 4.789287 4.147004 8.477290 5.020562 47 H 2.700050 4.528886 4.396535 9.376515 5.559704 48 H 3.427317 5.715031 5.377693 10.154630 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015260 7.911947 6.700140 27 C 8.711433 9.628450 9.393111 8.173874 7.079427 28 C 10.088315 11.010361 10.757913 9.520385 8.445685 29 C 10.817772 11.836897 11.713370 10.535963 9.383819 30 C 10.270438 11.383246 11.420363 10.341284 9.107786 31 C 8.912962 10.044801 10.136561 9.106808 7.846091 32 H 8.879371 9.442966 9.190998 8.330347 7.694209 33 H 8.970001 10.022670 10.224505 9.403367 8.276843 34 H 5.160763 6.037936 5.861527 4.729824 3.552026 35 H 6.797327 8.060483 8.379221 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733044 7.457217 6.460435 42 H 11.892851 12.903439 12.754390 11.557527 10.424626 43 H 10.976489 12.139626 12.262285 11.233641 9.970235 44 H 6.692583 7.867226 8.214254 7.467565 6.220779 45 H 5.283444 6.336365 6.570580 5.817188 4.652460 46 H 6.374916 7.348632 7.216882 6.058157 4.837778 47 H 6.758738 7.900345 8.039875 7.068882 5.767842 48 H 7.786852 8.873854 8.856196 7.736212 6.466027 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176848 5.176463 5.772219 6.334889 6.329193 33 H 3.348099 4.237535 4.660476 4.382082 3.515034 34 H 3.182845 3.590534 4.972472 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235677 8.262810 9.533176 9.935406 9.105499 37 H 8.309250 9.146128 10.504776 11.118340 10.448039 38 H 10.029827 10.650187 12.032763 12.826673 12.324551 39 H 8.139293 8.219514 9.518558 10.628873 10.573970 40 H 5.883781 6.142743 7.490271 8.483704 8.304165 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721980 5.487672 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756337 9.310330 8.046222 5.279235 5.197181 37 H 9.072889 9.301283 9.026195 5.700359 6.817864 38 H 10.971880 10.242547 10.818341 7.063413 8.931860 39 H 9.411336 8.364056 9.786792 4.994534 8.045864 40 H 7.099382 7.196619 7.761547 2.741922 5.591220 41 H 3.357700 5.078562 4.931290 3.150426 4.414838 42 H 3.376614 7.024950 5.155112 6.903202 5.941831 43 H 2.128704 7.013658 3.759018 6.533451 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432430 6.365641 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200019 7.615996 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843097 10.147199 7.398547 5.472325 42 H 10.990464 12.196754 13.897887 11.612021 9.505192 43 H 9.597251 11.068641 13.046755 11.520510 9.212907 44 H 5.528265 6.684894 8.665985 8.017153 5.814901 45 H 4.821030 5.454539 7.177343 6.353634 4.313623 46 H 5.806213 6.818428 8.372651 6.278783 3.955138 47 H 5.431111 6.955489 8.830812 7.476311 5.102246 48 H 6.719066 8.079680 9.865103 7.988554 5.618523 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321504 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322967 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247018830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848748092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000010 -0.000025 0.000028 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3453 3304. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001186 -0.000000262 2 9 0.000001212 0.000001533 0.000000551 3 9 0.000000507 0.000000460 0.000000267 4 8 0.000000045 -0.000000147 0.000000041 5 7 0.000000988 -0.000000200 0.000000794 6 7 0.000001294 -0.000000956 0.000000574 7 7 0.000002145 -0.000000697 0.000001004 8 7 -0.000000618 0.000000019 -0.000000290 9 7 -0.000002334 -0.000003060 -0.000000994 10 6 0.000001661 -0.000000809 0.000001176 11 6 0.000001826 -0.000000102 0.000000996 12 6 0.000000820 0.000000198 0.000000413 13 6 0.000000226 0.000000555 0.000000207 14 6 0.000000097 0.000001001 -0.000000133 15 6 -0.000000593 0.000001162 -0.000000410 16 6 -0.000000447 0.000000771 -0.000000176 17 6 -0.000000531 0.000000549 -0.000000359 18 6 -0.000000759 -0.000000038 -0.000000455 19 6 -0.000002089 -0.000002601 -0.000000877 20 6 -0.000001119 -0.000000657 -0.000000555 21 6 -0.000001149 -0.000000894 -0.000000556 22 6 -0.000001520 -0.000001465 -0.000000716 23 6 -0.000001709 -0.000001910 -0.000000714 24 6 -0.000001749 -0.000001671 -0.000000796 25 6 -0.000001283 -0.000001167 -0.000000580 26 6 0.000000666 0.000000652 0.000000221 27 6 0.000000444 0.000000409 0.000000261 28 6 0.000000686 0.000000794 0.000000193 29 6 0.000001186 0.000001219 0.000000514 30 6 0.000001304 0.000001513 0.000000628 31 6 0.000001054 0.000001323 0.000000360 32 1 0.000001744 -0.000001590 0.000001077 33 1 0.000002061 0.000000520 0.000001029 34 1 -0.000000291 -0.000000304 -0.000000178 35 1 0.000000213 0.000001432 0.000000003 36 1 -0.000000739 0.000000516 -0.000000436 37 1 -0.000001016 -0.000000546 -0.000000482 38 1 -0.000001572 -0.000001659 -0.000000687 39 1 -0.000001811 -0.000002061 -0.000000790 40 1 -0.000001272 -0.000000951 -0.000000581 41 1 0.000000118 0.000000038 0.000000095 42 1 0.000001343 0.000001461 0.000000594 43 1 0.000001638 0.000001962 0.000000712 44 1 0.000001103 0.000000617 0.000000513 45 1 0.000000609 -0.000000160 0.000000299 46 1 -0.000000880 0.000000767 -0.000000545 47 1 -0.000000854 0.000001577 -0.000000591 48 1 -0.000000372 0.000001407 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000049 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.09D-11 DEPred=-2.91D-11 R=-7.18D-01 Trust test=-7.18D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.03744754D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44016 0.55984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.211703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900795 8.090853 6.694014 2 9 0 -1.723575 11.016842 3.033699 3 9 0 2.311091 9.211229 -0.086306 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081526 11.278827 4.989413 6 7 0 2.355147 11.067810 5.378252 7 7 0 2.183449 13.004710 4.225259 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564417 4.011004 12.041777 10 6 0 2.971838 12.129533 4.897521 11 6 0 1.001219 12.430690 4.301012 12 6 0 0.044774 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230341 14 6 0 -1.252290 8.309444 4.388235 15 6 0 -1.246125 7.079328 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369013 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813717 4.524059 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191052 6.311979 10.084735 22 6 0 0.701832 5.700202 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162976 5.231868 9.071949 25 6 0 1.260667 5.843315 8.221572 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193196 1.985003 28 6 0 1.305869 9.653689 0.684414 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028195 12.281061 5.043845 33 1 0 0.073634 12.798905 3.895180 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084131 8.959720 4.117377 36 1 0 -2.727612 7.220874 8.972586 37 1 0 -1.093638 6.747477 10.489828 38 1 0 0.493908 5.647088 12.001430 39 1 0 3.079455 4.810923 8.684744 40 1 0 1.467138 5.898092 7.163145 41 1 0 1.944562 8.498208 2.371688 42 1 0 0.505972 10.884639 -0.871750 43 1 0 -1.366775 11.708193 0.598866 44 1 0 -0.910057 10.827569 5.197702 45 1 0 0.190130 9.913123 6.237514 46 1 0 -0.388011 6.452609 3.714428 47 1 0 -2.155303 6.497318 3.620380 48 1 0 -1.183254 7.378025 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378450 3.429584 5.616913 3.004802 0.000000 6 N 6.182105 4.704838 5.771501 3.121707 1.348271 7 N 7.489344 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514176 9 N 9.329668 12.577364 13.255322 9.032117 10.426976 10 C 7.350247 5.172892 5.813055 4.229627 2.074951 11 C 6.307642 3.321076 5.597253 4.117203 1.344296 12 C 3.965835 2.911061 5.887554 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991401 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006191 5.942430 18 C 2.538971 6.267994 8.774572 4.116115 5.455302 19 C 8.173560 11.465565 12.345006 8.002624 9.420420 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614028 10.868139 6.119338 7.228508 22 C 6.061819 9.833713 11.685738 6.999554 8.167442 23 C 6.750437 10.111320 11.288062 6.793366 8.237101 24 C 6.282527 9.221262 9.986535 5.628549 7.375795 25 C 4.970173 7.911075 9.025911 4.496455 6.326431 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924648 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389521 31 C 5.518317 1.357313 4.053500 3.666056 3.355979 32 H 8.263885 6.222683 6.220190 4.910164 3.112923 33 H 6.232692 2.673548 5.807741 4.648883 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119540 10.555262 6.063910 6.844135 37 H 4.413466 8.614997 11.380547 6.625196 7.451110 38 H 6.757563 10.685115 12.732580 8.021478 9.012777 39 H 7.105233 9.670411 9.842987 5.803605 7.712391 40 H 4.909900 7.309896 8.015214 3.633678 5.816022 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045339 44 H 3.700216 2.319600 6.396021 3.345315 2.052662 45 H 3.617026 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804097 5.416707 2.555040 5.203606 47 H 3.541516 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727067 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780767 11.995490 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830607 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435731 3.585620 3.288215 9.919184 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699125 6.886752 3.135663 10.288718 6.730882 16 C 4.957205 6.459513 1.300712 8.866630 6.176395 17 C 6.431944 8.090096 2.300827 7.744171 7.689356 18 C 5.708336 7.603123 1.376160 6.844832 7.014869 19 C 8.852878 11.076983 6.466732 1.158931 9.957794 20 C 6.183377 8.269088 2.455417 5.378751 7.478786 21 C 7.159053 9.206757 3.726275 4.819549 8.411599 22 C 7.906200 10.033710 4.865291 3.500815 9.112282 23 C 7.797009 10.015904 5.071484 2.586650 8.973893 24 C 6.909309 9.160126 4.230315 3.503487 8.102955 25 C 6.047950 8.252735 2.851618 4.822716 7.313956 26 C 3.660012 4.168026 4.416994 11.331583 4.287133 27 C 4.040345 4.525594 5.179528 11.554462 4.492811 28 C 5.013266 4.953491 6.521647 12.881406 5.162898 29 C 5.607319 5.082422 7.185223 13.935879 5.627320 30 C 5.335912 4.756030 6.661275 13.759928 5.457776 31 C 4.413722 4.287571 5.338181 12.519256 4.809560 32 H 2.093536 2.144024 6.855703 10.843430 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317964 8.950330 3.339809 7.701482 8.554813 37 H 7.529117 9.441244 4.069137 5.620881 8.761765 38 H 8.758705 10.837804 5.823074 3.479429 9.931151 39 H 7.113800 9.371659 4.865504 3.484928 8.241159 40 H 5.540793 7.723231 2.495556 5.635666 6.799119 41 H 3.976288 4.878663 4.934906 10.782836 4.541106 42 H 6.520394 5.769587 8.253938 14.945237 6.396463 43 H 6.091415 5.237917 7.413481 14.645941 6.122052 44 H 3.279005 3.905812 3.767054 10.645555 4.105402 45 H 2.599795 4.192899 2.687521 8.939256 3.800783 46 H 5.620793 7.057152 2.928842 9.535610 6.701922 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898799 6.796931 4.135812 11.232178 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059637 4.642824 4.775277 3.903996 4.685477 18 C 6.701334 4.261538 4.243359 3.657516 4.328797 19 C 10.728987 8.843297 8.894509 8.885684 9.193778 20 C 7.539328 5.241584 5.256565 4.914256 5.440703 21 C 8.503621 6.289256 6.503711 6.129128 6.732221 22 C 9.460518 7.365747 7.566233 7.320385 7.834972 23 C 9.560183 7.552854 7.595950 7.511333 7.870764 24 C 8.714043 6.707590 6.562472 6.562979 6.804668 25 C 7.670176 5.508675 5.308910 5.204922 5.503908 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929058 5.585207 5.825826 4.937391 5.690509 37 H 8.659606 6.449469 6.798046 6.300345 7.019205 38 H 10.274777 8.229364 8.528027 8.252156 8.814282 39 H 9.033107 7.165570 6.900367 7.033041 7.137528 40 H 7.147287 5.020240 4.586415 4.572749 4.724585 41 H 4.480692 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440326 7.717163 32 H 7.043092 8.465489 7.693702 10.053676 7.990196 33 H 5.483049 7.204115 7.028731 11.452367 8.019251 34 H 2.498466 4.243899 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284530 9.832546 6.940994 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672353 8.596873 13.568337 9.808873 44 H 3.049302 4.665490 4.602091 9.545812 5.747070 45 H 2.623373 3.921547 3.446823 7.860629 4.308938 46 H 2.745622 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528901 4.396531 9.376484 5.559689 48 H 3.427317 5.715038 5.377688 10.154604 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015265 7.911963 6.700155 27 C 8.711419 9.628438 9.393110 8.173883 7.079437 28 C 10.088301 11.010349 10.757911 9.520392 8.445694 29 C 10.817761 11.836888 11.713371 10.535973 9.383830 30 C 10.270430 11.383242 11.420369 10.341300 9.107801 31 C 8.912955 10.044798 10.136569 9.106827 7.846108 32 H 8.879333 9.442941 9.191021 8.330413 7.694266 33 H 8.969997 10.022677 10.224539 9.403421 8.276892 34 H 5.160748 6.037925 5.861529 4.729841 3.552045 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296478 9.101420 8.733039 7.457223 6.460442 42 H 11.892840 12.903430 12.754390 11.557536 10.424635 43 H 10.976483 12.139624 12.262293 11.233658 9.970251 44 H 6.692579 7.867232 8.214282 7.467610 6.220821 45 H 5.283431 6.336366 6.570609 5.817241 4.652513 46 H 6.374903 7.348613 7.216851 6.058117 4.837740 47 H 6.758737 7.900336 8.039848 7.068841 5.767803 48 H 7.786844 8.873841 8.856173 7.736182 6.466000 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772242 6.334914 6.329215 33 H 3.348081 4.237512 4.660451 4.382060 3.515016 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935401 9.105493 37 H 8.309228 9.146105 10.504753 11.118320 10.448020 38 H 10.029814 10.650169 12.032746 12.826659 12.324541 39 H 8.139319 8.219533 9.518575 10.628893 10.573995 40 H 5.883810 6.142766 7.490291 8.483724 8.304189 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310286 8.046208 5.279225 5.197183 37 H 9.072871 9.301207 9.026167 5.700334 6.817861 38 H 10.971871 10.242498 10.818336 7.063397 8.931859 39 H 9.411364 8.364163 9.786866 4.994562 8.045868 40 H 7.099410 7.196716 7.761615 2.741964 5.591223 41 H 3.357700 5.078575 4.931267 3.150424 4.414838 42 H 3.376614 7.024978 5.155090 6.903201 5.941829 43 H 2.128704 7.013681 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351664 7.432434 6.365632 2.576279 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513065 48 H 3.200020 7.616004 5.752998 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279474 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843072 10.147177 7.398563 5.472348 42 H 10.990459 12.196734 13.897872 11.612038 9.505210 43 H 9.597245 11.068625 13.046747 11.520536 9.212931 44 H 5.528246 6.684868 8.665981 8.017213 5.814960 45 H 4.821000 5.454498 7.177330 6.353707 4.313701 46 H 5.806220 6.818424 8.372637 6.278734 3.955087 47 H 5.431131 6.955504 8.830811 7.476257 5.102190 48 H 6.719077 8.079680 9.865093 7.988517 5.618487 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245643169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847372411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 0.000014 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2190 1234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2003 90. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 0.000001141 -0.000000226 2 9 0.000001256 0.000001521 0.000000509 3 9 0.000000548 0.000000451 0.000000240 4 8 -0.000000042 -0.000000129 -0.000000017 5 7 0.000001307 -0.000000237 0.000000721 6 7 0.000001129 -0.000000907 0.000000666 7 7 0.000002124 -0.000000557 0.000001194 8 7 -0.000000562 0.000000155 -0.000000449 9 7 -0.000002358 -0.000003041 -0.000001000 10 6 0.000001647 -0.000001029 0.000000971 11 6 0.000001847 -0.000000026 0.000001004 12 6 0.000000855 0.000000206 0.000000410 13 6 0.000000300 0.000000379 0.000000110 14 6 -0.000000072 0.000000999 -0.000000094 15 6 -0.000000594 0.000001220 -0.000000402 16 6 -0.000000332 0.000000709 -0.000000250 17 6 -0.000000757 0.000000529 -0.000000386 18 6 -0.000000797 -0.000000016 -0.000000378 19 6 -0.000002024 -0.000002595 -0.000000840 20 6 -0.000001097 -0.000000691 -0.000000473 21 6 -0.000001219 -0.000000899 -0.000000520 22 6 -0.000001517 -0.000001512 -0.000000693 23 6 -0.000001727 -0.000001926 -0.000000757 24 6 -0.000001619 -0.000001722 -0.000000687 25 6 -0.000001297 -0.000001096 -0.000000650 26 6 0.000000633 0.000000723 0.000000251 27 6 0.000000441 0.000000440 0.000000216 28 6 0.000000747 0.000000684 0.000000343 29 6 0.000001130 0.000001288 0.000000473 30 6 0.000001286 0.000001555 0.000000583 31 6 0.000001017 0.000001277 0.000000479 32 1 0.000001721 -0.000001584 0.000001066 33 1 0.000001986 0.000000512 0.000001026 34 1 -0.000000282 -0.000000290 -0.000000118 35 1 0.000000270 0.000001418 0.000000010 36 1 -0.000000731 0.000000534 -0.000000442 37 1 -0.000001016 -0.000000588 -0.000000499 38 1 -0.000001585 -0.000001677 -0.000000688 39 1 -0.000001813 -0.000002025 -0.000000797 40 1 -0.000001260 -0.000000917 -0.000000620 41 1 0.000000110 0.000000024 0.000000054 42 1 0.000001340 0.000001473 0.000000565 43 1 0.000001655 0.000001961 0.000000708 44 1 0.000001036 0.000000636 0.000000507 45 1 0.000000602 -0.000000134 0.000000356 46 1 -0.000000863 0.000000747 -0.000000536 47 1 -0.000000836 0.000001586 -0.000000600 48 1 -0.000000397 0.000001428 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000001036 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 0.000000024 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -3.59D-11 DEPred=-3.21D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.24966143D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69508 0.30492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 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0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 0.00000 -0.00000 0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.966819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090845 6.694012 2 9 0 -1.723571 11.016847 3.033703 3 9 0 2.311085 9.211226 -0.086309 4 8 0 1.182469 8.320952 4.470131 5 7 0 1.081532 11.278822 4.989413 6 7 0 2.355154 11.067801 5.378246 7 7 0 2.183456 13.004705 4.225259 8 7 0 -0.474356 7.323291 6.509527 9 7 0 3.564422 4.011019 12.041781 10 6 0 2.971846 12.129523 4.897515 11 6 0 1.001225 12.430687 4.301015 12 6 0 0.044778 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246132 7.079331 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169508 7.369005 8.064575 18 6 0 -0.874058 7.026976 7.792590 19 6 0 2.813720 4.524070 11.323210 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191061 6.311965 10.084733 22 6 0 0.701824 5.700191 10.942721 23 6 0 1.886970 5.155125 10.439304 24 6 0 2.162986 5.231889 9.071954 25 6 0 1.260675 5.843333 8.221576 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305866 9.653687 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028203 12.281049 5.043835 33 1 0 0.073639 12.798906 3.895188 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959724 4.117379 36 1 0 -2.727618 7.220863 8.972582 37 1 0 -1.093655 6.747449 10.489824 38 1 0 0.493894 5.647066 12.001427 39 1 0 3.079472 4.810958 8.684752 40 1 0 1.467153 5.898121 7.163150 41 1 0 1.944558 8.498203 2.371684 42 1 0 0.505970 10.884642 -0.871749 43 1 0 -1.366772 11.708200 0.598870 44 1 0 -0.910052 10.827568 5.197705 45 1 0 0.190135 9.913119 6.237514 46 1 0 -0.388019 6.452609 3.714424 47 1 0 -2.155311 6.497323 3.620379 48 1 0 -1.183262 7.378029 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378459 3.429582 5.616913 3.004803 0.000000 6 N 6.182115 4.704835 5.771497 3.121706 1.348271 7 N 7.489353 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577359 13.255323 9.032115 10.426966 10 C 7.350257 5.172889 5.813051 4.229627 2.074951 11 C 6.307650 3.321075 5.597256 4.117205 1.344296 12 C 3.965844 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753681 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006194 5.942437 18 C 2.538971 6.267994 8.774573 4.116116 5.455304 19 C 8.173560 11.465561 12.345007 8.002623 9.420411 20 C 3.976234 7.543410 9.508923 4.793166 6.229240 21 C 4.690851 8.614031 10.868144 6.119344 7.228517 22 C 6.061819 9.833714 11.685743 6.999559 8.167446 23 C 6.750437 10.111317 11.288063 6.793365 8.237094 24 C 6.282528 9.221254 9.986532 5.628543 7.375777 25 C 4.970174 7.911068 9.025908 4.496448 6.326414 26 C 5.198970 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820060 2.344409 3.600930 4.776706 4.389519 31 C 5.518320 1.357313 4.053500 3.666056 3.355978 32 H 8.263895 6.222680 6.220184 4.910164 3.112923 33 H 6.232699 2.673548 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555263 6.063912 6.844143 37 H 4.413465 8.615004 11.380556 6.625206 7.451128 38 H 6.757563 10.685119 12.732587 8.021484 9.012788 39 H 7.105234 9.670400 9.842981 5.803594 7.712365 40 H 4.909902 7.309884 8.015207 3.633663 5.815994 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396021 3.345315 2.052662 45 H 3.617036 3.891644 6.706849 2.577473 2.053653 46 H 4.227981 4.804097 5.416705 2.555040 5.203606 47 H 3.541508 4.577847 6.407301 3.897239 5.934151 48 H 4.647017 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780757 11.995478 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830596 0.000000 11 C 2.202501 1.316399 5.756766 11.720933 2.080831 12 C 2.435731 3.585620 3.288211 9.919176 3.463119 13 C 3.210723 4.413599 2.959806 9.975285 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135666 10.288724 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431953 8.090103 2.300827 7.744172 7.689364 18 C 5.708340 7.603124 1.376160 6.844832 7.014872 19 C 8.852869 11.076972 6.466732 1.158931 9.957785 20 C 6.183376 8.269086 2.455417 5.378752 7.478786 21 C 7.159065 9.206766 3.726277 4.819549 8.411611 22 C 7.906208 10.033716 4.865292 3.500815 9.112290 23 C 7.797003 10.015896 5.071485 2.586650 8.973886 24 C 6.909289 9.160106 4.230315 3.503487 8.102935 25 C 6.047932 8.252717 2.851617 4.822716 7.313937 26 C 3.660008 4.168026 4.416993 11.331580 4.287131 27 C 4.040341 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521647 12.881405 5.162895 29 C 5.607314 5.082421 7.185223 13.935877 5.627315 30 C 5.335908 4.756028 6.661274 13.759925 5.457772 31 C 4.413718 4.287570 5.338180 12.519253 4.809556 32 H 2.093536 2.144024 6.855702 10.843419 1.077154 33 H 3.225135 2.145373 6.092407 12.481166 3.138843 34 H 3.450929 5.364176 1.995169 8.158929 4.689763 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317975 8.950338 3.339809 7.701484 8.554823 37 H 7.529141 9.441266 4.069139 5.620881 8.761789 38 H 8.758721 10.837816 5.823075 3.479428 9.931166 39 H 7.113769 9.371629 4.865503 3.484928 8.241126 40 H 5.540761 7.723202 2.495554 5.635666 6.799087 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520388 5.769586 8.253938 14.945236 6.396458 43 H 6.091410 5.237914 7.413480 14.645938 6.122047 44 H 3.279005 3.905812 3.767050 10.645546 4.105402 45 H 2.599796 4.192899 2.687517 8.939246 3.800784 46 H 5.620792 7.057152 2.928847 9.535619 6.701921 47 H 6.657602 7.844540 3.443111 10.479364 7.722726 48 H 5.898797 6.796931 4.135815 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059643 4.642830 4.775279 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328799 19 C 10.728977 8.843289 8.894506 8.885685 9.193784 20 C 7.539326 5.241581 5.256564 4.914256 5.440706 21 C 8.503629 6.289261 6.503715 6.129129 6.732222 22 C 9.460522 7.365750 7.566236 7.320387 7.834975 23 C 9.560175 7.552848 7.595948 7.511334 7.870769 24 C 8.714025 6.707576 6.562465 6.562979 6.804677 25 C 7.670160 5.508661 5.308903 5.204922 5.503915 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767812 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929065 5.585213 5.825829 4.937391 5.690506 37 H 8.659623 6.449483 6.798055 6.300348 7.019203 38 H 10.274787 8.229370 8.528032 8.252158 8.814283 39 H 9.033080 7.165550 6.900357 7.033040 7.137539 40 H 7.147261 5.020218 4.586402 4.572748 4.724597 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478331 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922797 9.527378 30 C 5.825089 8.127482 7.909771 12.699383 9.051039 31 C 4.495734 6.774636 6.558646 11.440323 7.717162 32 H 7.043094 8.465499 7.693705 10.053667 7.990196 33 H 5.483050 7.204118 7.028731 11.452356 8.019247 34 H 2.498466 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568334 9.808872 44 H 3.049303 4.665494 4.602090 9.545804 5.747066 45 H 2.623375 3.921554 3.446824 7.860620 4.308935 46 H 2.745622 4.789290 4.146996 8.477265 5.020546 47 H 2.700051 4.528897 4.396531 9.376492 5.559693 48 H 3.427317 5.715036 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012203 9.055101 9.015263 7.911957 6.700150 27 C 8.711424 9.628442 9.393109 8.173879 7.079432 28 C 10.088306 11.010353 10.757911 9.520389 8.445690 29 C 10.817765 11.836891 11.713370 10.535969 9.383825 30 C 10.270434 11.383244 11.420367 10.341294 9.107796 31 C 8.912958 10.044800 10.136567 9.106820 7.846102 32 H 8.879347 9.442951 9.191015 8.330392 7.694247 33 H 8.970002 10.022679 10.224530 9.403405 8.276877 34 H 5.160753 6.037929 5.861528 4.729835 3.552038 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296483 9.101424 8.733039 7.457220 6.460438 42 H 11.892844 12.903433 12.754390 11.557532 10.424631 43 H 10.976486 12.139625 12.262291 11.233652 9.970245 44 H 6.692583 7.867233 8.214275 7.467596 6.220808 45 H 5.283438 6.336368 6.570601 5.817225 4.652496 46 H 6.374905 7.348617 7.216859 6.058127 4.837750 47 H 6.758736 7.900337 8.039855 7.068853 5.767814 48 H 7.786846 8.873844 8.856179 7.736189 6.466007 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176476 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105494 37 H 8.309237 9.146113 10.504761 11.118328 10.448028 38 H 10.029819 10.650175 12.032752 12.826664 12.324545 39 H 8.139309 8.219525 9.518568 10.628885 10.573985 40 H 5.883799 6.142757 7.490282 8.483716 8.304179 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331265 5.207681 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310298 8.046212 5.279228 5.197182 37 H 9.072879 9.301234 9.026181 5.700342 6.817863 38 H 10.971875 10.242517 10.818343 7.063403 8.931860 39 H 9.411354 8.364127 9.786842 4.994552 8.045866 40 H 7.099399 7.196683 7.761591 2.741949 5.591222 41 H 3.357700 5.078572 4.931273 3.150424 4.414838 42 H 3.376614 7.024971 5.155096 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469163 0.000000 41 H 8.187348 8.843080 10.147184 7.398556 5.472338 42 H 10.990460 12.196742 13.897878 11.612031 9.505202 43 H 9.597247 11.068632 13.046751 11.520526 9.212922 44 H 5.528252 6.684879 8.665985 8.017194 5.814940 45 H 4.821008 5.454515 7.177337 6.353684 4.313675 46 H 5.806218 6.818424 8.372639 6.278748 3.955102 47 H 5.431125 6.955498 8.830809 7.476273 5.102207 48 H 6.719074 8.079679 9.865095 7.988527 5.618497 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440118 6.187558 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245986932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847716175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1103 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2023 79. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 0.000001182 -0.000000241 2 9 0.000001238 0.000001525 0.000000518 3 9 0.000000547 0.000000454 0.000000246 4 8 -0.000000048 -0.000000143 -0.000000006 5 7 0.000001233 -0.000000216 0.000000691 6 7 0.000001164 -0.000000909 0.000000725 7 7 0.000002083 -0.000000567 0.000001151 8 7 -0.000000589 0.000000078 -0.000000298 9 7 -0.000002334 -0.000003073 -0.000000980 10 6 0.000001678 -0.000001021 0.000000991 11 6 0.000001835 -0.000000030 0.000000989 12 6 0.000000841 0.000000187 0.000000419 13 6 0.000000319 0.000000431 0.000000130 14 6 -0.000000046 0.000000989 -0.000000120 15 6 -0.000000587 0.000001203 -0.000000419 16 6 -0.000000327 0.000000719 -0.000000224 17 6 -0.000000599 0.000000504 -0.000000387 18 6 -0.000000760 -0.000000024 -0.000000404 19 6 -0.000001924 -0.000002655 -0.000000739 20 6 -0.000001109 -0.000000669 -0.000000539 21 6 -0.000001209 -0.000000859 -0.000000629 22 6 -0.000001617 -0.000001443 -0.000000635 23 6 -0.000001774 -0.000001901 -0.000000791 24 6 -0.000001647 -0.000001707 -0.000000868 25 6 -0.000001392 -0.000001075 -0.000000623 26 6 0.000000606 0.000000724 0.000000254 27 6 0.000000437 0.000000449 0.000000218 28 6 0.000000709 0.000000733 0.000000304 29 6 0.000001133 0.000001271 0.000000500 30 6 0.000001308 0.000001530 0.000000586 31 6 0.000001063 0.000001255 0.000000437 32 1 0.000001729 -0.000001581 0.000001075 33 1 0.000002021 0.000000498 0.000001033 34 1 -0.000000287 -0.000000286 -0.000000131 35 1 0.000000256 0.000001423 0.000000008 36 1 -0.000000733 0.000000538 -0.000000448 37 1 -0.000000998 -0.000000568 -0.000000486 38 1 -0.000001564 -0.000001666 -0.000000660 39 1 -0.000001800 -0.000002068 -0.000000791 40 1 -0.000001267 -0.000000948 -0.000000581 41 1 0.000000122 0.000000022 0.000000064 42 1 0.000001337 0.000001466 0.000000583 43 1 0.000001650 0.000001957 0.000000704 44 1 0.000001058 0.000000631 0.000000513 45 1 0.000000601 -0.000000124 0.000000332 46 1 -0.000000868 0.000000753 -0.000000535 47 1 -0.000000842 0.000001585 -0.000000598 48 1 -0.000000394 0.000001426 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000001036 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 0.000000029 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.91D-11 DEPred=-4.97D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.80755897D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00001 0.00001 1.20136 D6 -0.89672 0.00000 0.00000 0.00001 0.00001 -0.89671 D7 -2.97703 -0.00000 0.00000 0.00001 0.00001 -2.97702 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.362580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090879 6.694022 2 9 0 -1.723584 11.016830 3.033687 3 9 0 2.311108 9.211238 -0.086295 4 8 0 1.182477 8.320972 4.470143 5 7 0 1.081509 11.278840 4.989416 6 7 0 2.355127 11.067836 5.378272 7 7 0 2.183428 13.004724 4.225258 8 7 0 -0.474353 7.323283 6.509523 9 7 0 3.564406 4.010965 12.041763 10 6 0 2.971816 12.129559 4.897538 11 6 0 1.001202 12.430696 4.301003 12 6 0 0.044761 10.309830 5.235365 13 6 0 0.064245 9.133179 4.230342 14 6 0 -1.252285 8.309439 4.388234 15 6 0 -1.246106 7.079320 3.480136 16 6 0 -1.420538 7.885674 5.816485 17 6 0 -2.169491 7.369038 8.064586 18 6 0 -0.874049 7.026985 7.792593 19 6 0 2.813709 4.524028 11.323196 20 6 0 0.071484 6.388576 8.713487 21 6 0 -0.191026 6.312017 10.084740 22 6 0 0.701854 5.700230 10.942724 23 6 0 1.886964 5.155097 10.439294 24 6 0 2.162950 5.231810 9.071935 25 6 0 1.260644 5.843267 8.221561 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193203 1.985009 28 6 0 1.305880 9.653692 0.684419 29 6 0 0.399086 10.549138 0.148832 30 6 0 -0.633366 11.001685 0.958247 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028170 12.281096 5.043874 33 1 0 0.073619 12.798901 3.895156 34 1 0 1.028596 7.882530 5.322473 35 1 0 -2.084129 8.959708 4.117369 36 1 0 -2.727596 7.220909 8.972598 37 1 0 -1.093591 6.747554 10.489840 38 1 0 0.493948 5.647146 12.001437 39 1 0 3.079409 4.810827 8.684723 40 1 0 1.467098 5.898015 7.163128 41 1 0 1.944575 8.498222 2.371700 42 1 0 0.505979 10.884630 -0.871753 43 1 0 -1.366780 11.708175 0.598853 44 1 0 -0.910073 10.827571 5.197694 45 1 0 0.190114 9.913134 6.237514 46 1 0 -0.387989 6.452607 3.714441 47 1 0 -2.155281 6.497305 3.620381 48 1 0 -1.183229 7.378012 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378422 3.429588 5.616916 3.004800 0.000000 6 N 6.182075 4.704845 5.771515 3.121710 1.348271 7 N 7.489317 4.542721 5.744244 4.795770 2.185598 8 N 2.551627 5.223438 7.404592 2.810612 4.514185 9 N 9.329667 12.577378 13.255316 9.032119 10.427003 10 C 7.350218 5.172900 5.813066 4.229626 2.074952 11 C 6.307617 3.321079 5.597245 4.117196 1.344296 12 C 3.965810 2.911061 5.887555 2.415681 1.440249 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753701 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942409 18 C 2.538971 6.267994 8.774569 4.116111 5.455298 19 C 8.173559 11.465577 12.345000 8.002627 9.420444 20 C 3.976234 7.543416 9.508917 4.793164 6.229248 21 C 4.690852 8.614021 10.868124 6.119323 7.228486 22 C 6.061820 9.833710 11.685724 6.999542 8.167430 23 C 6.750436 10.111330 11.288056 6.793367 8.237121 24 C 6.282525 9.221282 9.986540 5.628564 7.375843 25 C 4.970171 7.911094 9.025917 4.496473 6.326477 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942612 30 C 6.820051 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263854 6.222692 6.220207 4.910165 3.112924 33 H 6.232671 2.673546 5.807723 4.648873 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063902 6.844109 37 H 4.413467 8.614977 11.380525 6.625170 7.451059 38 H 6.757564 10.685107 12.732561 8.021459 9.012750 39 H 7.105231 9.670441 9.843001 5.803633 7.712463 40 H 4.909897 7.309925 8.015231 3.633717 5.816097 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755114 4.498988 2.583733 5.963711 5.902536 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700190 2.319600 6.396020 3.345315 2.052662 45 H 3.616995 3.891644 6.706850 2.577472 2.053652 46 H 4.227998 4.804099 5.416711 2.555041 5.203606 47 H 3.541542 4.577846 6.407302 3.897241 5.934151 48 H 4.647037 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675361 0.000000 9 N 9.780793 11.995522 7.608463 0.000000 10 C 1.318584 1.356256 6.129834 10.830636 0.000000 11 C 2.202500 1.316399 5.756778 11.720975 2.080831 12 C 2.435732 3.585620 3.288225 9.919207 3.463119 13 C 3.210729 4.413595 2.959811 9.975295 4.228169 14 C 4.647833 5.820343 2.465269 10.012687 5.718018 15 C 5.699129 6.886751 3.135652 10.288698 6.730885 16 C 4.957201 6.459509 1.300712 8.866630 6.176391 17 C 6.431917 8.090074 2.300827 7.744170 7.689329 18 C 5.708328 7.603119 1.376160 6.844831 7.014861 19 C 8.852900 11.077011 6.466732 1.158931 9.957820 20 C 6.183378 8.269094 2.455416 5.378751 7.478788 21 C 7.159020 9.206731 3.726273 4.819549 8.411566 22 C 7.906178 10.033696 4.865289 3.500815 9.112260 23 C 7.797026 10.015927 5.071484 2.586650 8.973912 24 C 6.909362 9.160180 4.230317 3.503487 8.103012 25 C 6.048001 8.252784 2.851620 4.822717 7.314007 26 C 3.660021 4.168025 4.416995 11.331588 4.287141 27 C 4.040357 4.525590 5.179528 11.554462 4.492819 28 C 5.013280 4.953489 6.521647 12.881404 5.162909 29 C 5.607333 5.082423 7.185223 13.935881 5.627333 30 C 5.335924 4.756034 6.661276 13.759935 5.457788 31 C 4.413732 4.287574 5.338184 12.519265 4.809569 32 H 2.093536 2.144024 6.855710 10.843459 1.077154 33 H 3.225135 2.145373 6.092420 12.481210 3.138842 34 H 3.450938 5.364177 1.995170 8.158934 4.689768 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317930 8.950303 3.339809 7.701481 8.554780 37 H 7.529052 9.441188 4.069132 5.620883 8.761698 38 H 8.758664 10.837771 5.823071 3.479429 9.931108 39 H 7.113886 9.371743 4.865506 3.484928 8.241249 40 H 5.540881 7.723310 2.495560 5.635667 6.799207 41 H 3.976298 4.878656 4.934904 10.782832 4.541111 42 H 6.520408 5.769589 8.253938 14.945238 6.396477 43 H 6.091426 5.237923 7.413483 14.645950 6.122065 44 H 3.279004 3.905814 3.767066 10.645580 4.105402 45 H 2.599792 4.192900 2.687533 8.939282 3.800782 46 H 5.620797 7.057150 2.928826 9.535583 6.701925 47 H 6.657606 7.844539 3.443095 10.479331 7.722729 48 H 5.898805 6.796930 4.135802 11.232156 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059619 4.642807 4.775269 3.903996 4.685484 18 C 6.701332 4.261537 4.243357 3.657514 4.328793 19 C 10.729015 8.843317 8.894515 8.885682 9.193759 20 C 7.539337 5.241591 5.256566 4.914254 5.440693 21 C 8.503603 6.289241 6.503699 6.129123 6.732217 22 C 9.460510 7.365741 7.566225 7.320381 7.834964 23 C 9.560206 7.552872 7.595955 7.511331 7.870746 24 C 8.714093 6.707629 6.562490 6.562979 6.804644 25 C 7.670222 5.508714 5.308929 5.204922 5.503884 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986430 3.631132 2.524537 3.557026 3.573422 28 C 4.569929 4.767813 3.792909 4.697815 4.577778 29 C 4.598187 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639814 7.571112 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501494 3.035396 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929036 5.585186 5.825817 4.937392 5.690519 37 H 8.659559 6.449431 6.798022 6.300339 7.019208 38 H 10.274753 8.229346 8.528013 8.252152 8.814278 39 H 9.033180 7.165626 6.900395 7.033042 7.137497 40 H 7.147359 5.020301 4.586450 4.572751 4.724552 41 H 4.480682 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727865 10.277354 6.743691 27 C 4.831656 7.194106 6.541542 10.561881 7.379016 28 C 6.074319 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909769 12.699391 9.051040 31 C 4.495733 6.774628 6.558645 11.440334 7.717164 32 H 7.043088 8.465460 7.693692 10.053701 7.990195 33 H 5.483048 7.204103 7.028734 11.452396 8.019263 34 H 2.498463 4.243892 3.233188 7.104564 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832543 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468238 8.672348 8.596873 13.568345 9.808875 44 H 3.049301 4.665474 4.602092 9.545835 5.747080 45 H 2.623368 3.921524 3.446820 7.860653 4.308947 46 H 2.745620 4.789296 4.146985 8.477230 5.020526 47 H 2.700053 4.528916 4.396529 9.376462 5.559679 48 H 3.427317 5.715045 5.377683 10.154583 6.478350 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015268 7.911977 6.700170 27 C 8.711405 9.628426 9.393108 8.173893 7.079448 28 C 10.088288 11.010338 10.757909 9.520401 8.445703 29 C 10.817749 11.836878 11.713372 10.535984 9.383840 30 C 10.270420 11.383235 11.420373 10.341314 9.107815 31 C 8.912945 10.044792 10.136574 9.106843 7.846124 32 H 8.879294 9.442914 9.191039 8.330472 7.694319 33 H 8.969986 10.022675 10.224564 9.403468 8.276935 34 H 5.160734 6.037915 5.861531 4.729856 3.552063 35 H 6.797325 8.060482 8.379223 7.515493 6.143623 36 H 2.914983 4.237333 5.264308 5.280513 4.285792 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296462 9.101405 8.733034 7.457231 6.460451 42 H 11.892828 12.903420 12.754390 11.557546 10.424645 43 H 10.976474 12.139618 12.262299 11.233674 9.970265 44 H 6.692569 7.867230 8.214302 7.467647 6.220858 45 H 5.283414 6.336359 6.570630 5.817286 4.652558 46 H 6.374894 7.348599 7.216827 6.058084 4.837708 47 H 6.758740 7.900333 8.039829 7.068807 5.767770 48 H 7.786839 8.873832 8.856155 7.736157 6.465978 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176492 5.772258 6.334932 6.329231 33 H 3.348068 4.237495 4.660433 4.382044 3.515004 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309206 9.146082 10.504731 11.118299 10.448000 38 H 10.029799 10.650152 12.032728 12.826643 12.324528 39 H 8.139344 8.219553 9.518593 10.628912 10.574018 40 H 5.883839 6.142790 7.490312 8.483746 8.304213 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774545 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017851 4.409610 3.507371 0.000000 36 H 7.756323 9.310249 8.046193 5.279217 5.197184 37 H 9.072850 9.301132 9.026130 5.700309 6.817857 38 H 10.971859 10.242447 10.818321 7.063381 8.931858 39 H 9.411389 8.364260 9.786932 4.994588 8.045872 40 H 7.099437 7.196808 7.761678 2.742005 5.591228 41 H 3.357700 5.078584 4.931251 3.150422 4.414838 42 H 3.376614 7.024997 5.155074 6.903200 5.941829 43 H 2.128704 7.013697 3.758996 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379854 3.252109 46 H 4.351667 7.432438 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866916 2.513064 48 H 3.200022 7.616010 5.752991 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843047 10.147157 7.398580 5.472371 42 H 10.990456 12.196713 13.897857 11.612057 9.505230 43 H 9.597239 11.068605 13.046736 11.520560 9.212955 44 H 5.528228 6.684836 8.665968 8.017265 5.815014 45 H 4.820974 5.454454 7.177310 6.353770 4.313772 46 H 5.806227 6.818423 8.372627 6.278694 3.955043 47 H 5.431149 6.955521 8.830815 7.476212 5.102140 48 H 6.719086 8.079681 9.865087 7.988486 5.618457 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380585 6.440123 6.187561 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245146064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846875288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000016 -0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2359. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2359. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2809 862. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000265 0.000001174 -0.000000225 2 9 0.000001231 0.000001536 0.000000523 3 9 0.000000556 0.000000452 0.000000246 4 8 -0.000000126 -0.000000153 -0.000000060 5 7 0.000001503 -0.000000247 0.000000634 6 7 0.000001092 -0.000000842 0.000000800 7 7 0.000002042 -0.000000389 0.000001291 8 7 -0.000000607 0.000000195 -0.000000312 9 7 -0.000002321 -0.000003095 -0.000000950 10 6 0.000001660 -0.000001316 0.000000872 11 6 0.000001802 0.000000049 0.000000943 12 6 0.000000771 0.000000161 0.000000451 13 6 0.000000429 0.000000360 0.000000122 14 6 -0.000000159 0.000000950 -0.000000120 15 6 -0.000000535 0.000001221 -0.000000434 16 6 -0.000000135 0.000000658 -0.000000259 17 6 -0.000000659 0.000000458 -0.000000389 18 6 -0.000000798 -0.000000004 -0.000000430 19 6 -0.000002120 -0.000002469 -0.000000948 20 6 -0.000001100 -0.000000683 -0.000000540 21 6 -0.000001193 -0.000000912 -0.000000529 22 6 -0.000001417 -0.000001577 -0.000000668 23 6 -0.000001778 -0.000001916 -0.000000801 24 6 -0.000001592 -0.000001746 -0.000000589 25 6 -0.000001341 -0.000001065 -0.000000604 26 6 0.000000582 0.000000748 0.000000321 27 6 0.000000472 0.000000473 0.000000121 28 6 0.000000705 0.000000688 0.000000403 29 6 0.000001129 0.000001280 0.000000493 30 6 0.000001343 0.000001559 0.000000481 31 6 0.000001049 0.000001218 0.000000508 32 1 0.000001718 -0.000001567 0.000001060 33 1 0.000001976 0.000000483 0.000001033 34 1 -0.000000285 -0.000000257 -0.000000097 35 1 0.000000266 0.000001443 0.000000005 36 1 -0.000000750 0.000000555 -0.000000445 37 1 -0.000001031 -0.000000602 -0.000000496 38 1 -0.000001587 -0.000001676 -0.000000733 39 1 -0.000001851 -0.000002004 -0.000000791 40 1 -0.000001258 -0.000000914 -0.000000603 41 1 0.000000110 0.000000008 0.000000034 42 1 0.000001324 0.000001470 0.000000588 43 1 0.000001652 0.000001964 0.000000707 44 1 0.000001049 0.000000636 0.000000510 45 1 0.000000594 -0.000000091 0.000000342 46 1 -0.000000874 0.000000755 -0.000000529 47 1 -0.000000856 0.000001580 -0.000000598 48 1 -0.000000419 0.000001450 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.27D-12 DEPred=-1.36D-11 R=-1.67D-01 Trust test=-1.67D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.24791235D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.311595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900811 8.090819 6.694002 2 9 0 -1.723563 11.016857 3.033714 3 9 0 2.311073 9.211224 -0.086317 4 8 0 1.182463 8.320936 4.470122 5 7 0 1.081546 11.278809 4.989412 6 7 0 2.355171 11.067776 5.378228 7 7 0 2.183471 13.004694 4.225264 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564432 4.011058 12.041796 10 6 0 2.971864 12.129499 4.897500 11 6 0 1.001238 12.430682 4.301028 12 6 0 0.044789 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309447 4.388235 15 6 0 -1.246149 7.079337 3.480123 16 6 0 -1.420548 7.885668 5.816483 17 6 0 -2.169519 7.368980 8.064566 18 6 0 -0.874063 7.026968 7.792587 19 6 0 2.813728 4.524101 11.323221 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191079 6.311943 10.084729 22 6 0 0.701810 5.700179 10.942720 23 6 0 1.886974 5.155145 10.439311 24 6 0 2.163005 5.231932 9.071966 25 6 0 1.260690 5.843366 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193189 1.984996 28 6 0 1.305858 9.653688 0.684409 29 6 0 0.399076 10.549155 0.148838 30 6 0 -0.633362 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255749 32 1 0 4.028224 12.281016 5.043810 33 1 0 0.073649 12.798910 3.895216 34 1 0 1.028590 7.882507 5.322460 35 1 0 -2.084134 8.959732 4.117385 36 1 0 -2.727633 7.220829 8.972569 37 1 0 -1.093688 6.747400 10.489815 38 1 0 0.493868 5.647036 12.001423 39 1 0 3.079505 4.811026 8.684769 40 1 0 1.467180 5.898171 7.163162 41 1 0 1.944547 8.498192 2.371673 42 1 0 0.505966 10.884655 -0.871745 43 1 0 -1.366767 11.708218 0.598884 44 1 0 -0.910038 10.827564 5.197713 45 1 0 0.190149 9.913107 6.237514 46 1 0 -0.388038 6.452609 3.714409 47 1 0 -2.155331 6.497334 3.620374 48 1 0 -1.183283 7.378040 2.435282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378483 3.429578 5.616909 3.004806 0.000000 6 N 6.182142 4.704828 5.771480 3.121703 1.348271 7 N 7.489376 4.542709 5.744252 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329669 12.577346 13.255329 9.032113 10.426938 10 C 7.350283 5.172882 5.813038 4.229629 2.074951 11 C 6.307671 3.321073 5.597265 4.117213 1.344296 12 C 3.965866 2.911060 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753667 3.991399 5.469759 2.901694 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481902 5.006199 5.942454 18 C 2.538971 6.267993 8.774577 4.116119 5.455305 19 C 8.173561 11.465548 12.345013 8.002621 9.420386 20 C 3.976234 7.543405 9.508927 4.793168 6.229232 21 C 4.690850 8.614031 10.868155 6.119354 7.228526 22 C 6.061819 9.833711 11.685754 6.999566 8.167447 23 C 6.750438 10.111306 11.288069 6.793364 8.237073 24 C 6.282529 9.221238 9.986532 5.628532 7.375738 25 C 4.970175 7.911053 9.025907 4.496436 6.326378 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820066 2.344410 3.600930 4.776706 4.389514 31 C 5.518328 1.357313 4.053500 3.666055 3.355973 32 H 8.263923 6.222672 6.220164 4.910164 3.112923 33 H 6.232715 2.673551 5.807768 4.648897 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839177 2.352894 6.087051 3.347109 4.019959 36 H 2.445146 7.119549 10.555266 6.063919 6.844164 37 H 4.413464 8.615013 11.380571 6.625224 7.451157 38 H 6.757562 10.685120 12.732601 8.021497 9.012799 39 H 7.105235 9.670378 9.842976 5.803575 7.712309 40 H 4.909904 7.309864 8.015199 3.633637 5.815940 41 H 6.505841 4.498556 2.585435 2.239571 3.915246 42 H 8.755123 4.498988 2.583733 5.963711 5.902525 43 H 7.251851 2.556108 4.497887 5.740971 5.045331 44 H 3.700247 2.319600 6.396021 3.345315 2.052662 45 H 3.617063 3.891644 6.706847 2.577474 2.053653 46 H 4.227970 4.804095 5.416703 2.555038 5.203605 47 H 3.541486 4.577847 6.407302 3.897238 5.934150 48 H 4.647004 3.727064 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780732 11.995445 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830567 0.000000 11 C 2.202501 1.316399 5.756757 11.720901 2.080831 12 C 2.435731 3.585620 3.288200 9.919153 3.463119 13 C 3.210719 4.413602 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288745 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431977 8.090119 2.300827 7.744172 7.689386 18 C 5.708346 7.603125 1.376160 6.844832 7.014877 19 C 8.852846 11.076943 6.466733 1.158931 9.957759 20 C 6.183374 8.269078 2.455417 5.378752 7.478782 21 C 7.159085 9.206776 3.726278 4.819548 8.411629 22 C 7.906218 10.033717 4.865293 3.500815 9.112299 23 C 7.796985 10.015873 5.071485 2.586650 8.973866 24 C 6.909247 9.160063 4.230315 3.503487 8.102891 25 C 6.047894 8.252679 2.851616 4.822717 7.313899 26 C 3.659998 4.168028 4.416991 11.331576 4.287124 27 C 4.040328 4.525599 5.179529 11.554463 4.492800 28 C 5.013246 4.953493 6.521649 12.881407 5.162882 29 C 5.607298 5.082420 7.185223 13.935876 5.627301 30 C 5.335894 4.756024 6.661272 13.759919 5.457759 31 C 4.413707 4.287568 5.338177 12.519245 4.809546 32 H 2.093536 2.144024 6.855696 10.843390 1.077154 33 H 3.225135 2.145374 6.092397 12.481133 3.138843 34 H 3.450922 5.364176 1.995169 8.158927 4.689759 35 H 5.073559 5.880969 3.315367 10.917507 6.018231 36 H 7.318004 8.950359 3.339809 7.701485 8.554852 37 H 7.529183 9.441297 4.069142 5.620881 8.761831 38 H 8.758744 10.837829 5.823077 3.479428 9.931189 39 H 7.113704 9.371566 4.865502 3.484929 8.241058 40 H 5.540697 7.723145 2.495552 5.635666 6.799025 41 H 3.976272 4.878672 4.934908 10.782841 4.541098 42 H 6.520372 5.769583 8.253939 14.945236 6.396443 43 H 6.091398 5.237908 7.413478 14.645929 6.122034 44 H 3.279006 3.905810 3.767038 10.645520 4.105402 45 H 2.599799 4.192898 2.687505 8.939220 3.800786 46 H 5.620787 7.057156 2.928862 9.535647 6.701919 47 H 6.657599 7.844542 3.443123 10.479389 7.722724 48 H 5.898791 6.796933 4.135825 11.232207 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059656 4.642843 4.775285 3.903996 4.685469 18 C 6.701333 4.261538 4.243361 3.657517 4.328804 19 C 10.728948 8.843268 8.894500 8.885687 9.193803 20 C 7.539315 5.241572 5.256562 4.914258 5.440717 21 C 8.503634 6.289266 6.503721 6.129132 6.732228 22 C 9.460518 7.365747 7.566239 7.320389 7.834985 23 C 9.560151 7.552829 7.595943 7.511336 7.870787 24 C 8.713985 6.707544 6.562452 6.562981 6.804700 25 C 7.670124 5.508631 5.308890 5.204923 5.503937 26 C 3.274634 2.526940 1.516902 2.515738 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573420 28 C 4.569947 4.767811 3.792909 4.697815 4.577777 29 C 4.598198 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274277 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707068 5.884530 34 H 4.661541 2.620543 1.920115 2.501500 3.035413 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585229 5.825836 4.937390 5.690499 37 H 8.659647 6.449504 6.798069 6.300352 7.019203 38 H 10.274793 8.229376 8.528039 8.252161 8.814290 39 H 9.033024 7.165506 6.900337 7.033041 7.137567 40 H 7.147209 5.020173 4.586379 4.572748 4.724625 41 H 4.480705 3.884816 2.719075 3.784437 3.663653 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453681 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727869 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511968 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774640 6.558646 11.440316 7.717159 32 H 7.043098 8.465524 7.693713 10.053643 7.990195 33 H 5.483051 7.204125 7.028725 11.452325 8.019233 34 H 2.498469 4.243908 3.233198 7.104558 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114049 6.284535 9.832552 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568327 9.808870 44 H 3.049303 4.665505 4.602086 9.545780 5.747055 45 H 2.623379 3.921572 3.446824 7.860595 4.308924 46 H 2.745624 4.789287 4.147005 8.477291 5.020563 47 H 2.700050 4.528886 4.396535 9.376515 5.559705 48 H 3.427317 5.715031 5.377694 10.154631 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015260 7.911946 6.700139 27 C 8.711433 9.628450 9.393111 8.173874 7.079427 28 C 10.088315 11.010361 10.757913 9.520385 8.445685 29 C 10.817772 11.836897 11.713370 10.535963 9.383819 30 C 10.270438 11.383246 11.420363 10.341284 9.107786 31 C 8.912962 10.044801 10.136560 9.106808 7.846091 32 H 8.879371 9.442966 9.190997 8.330346 7.694208 33 H 8.970000 10.022669 10.224504 9.403366 8.276842 34 H 5.160763 6.037936 5.861527 4.729824 3.552026 35 H 6.797327 8.060483 8.379221 7.515487 6.143618 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733044 7.457217 6.460435 42 H 11.892851 12.903439 12.754390 11.557527 10.424626 43 H 10.976489 12.139626 12.262285 11.233641 9.970235 44 H 6.692583 7.867226 8.214254 7.467564 6.220778 45 H 5.283444 6.336365 6.570579 5.817187 4.652459 46 H 6.374916 7.348633 7.216883 6.058158 4.837779 47 H 6.758738 7.900346 8.039876 7.068883 5.767843 48 H 7.786853 8.873855 8.856197 7.736213 6.466028 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176848 5.176463 5.772218 6.334889 6.329193 33 H 3.348099 4.237535 4.660476 4.382083 3.515034 34 H 3.182845 3.590534 4.972472 5.854372 5.615846 35 H 2.706000 3.936622 4.874314 4.943881 4.031681 36 H 7.235677 8.262810 9.533176 9.935406 9.105499 37 H 8.309250 9.146128 10.504776 11.118340 10.448039 38 H 10.029827 10.650187 12.032763 12.826673 12.324551 39 H 8.139293 8.219513 9.518558 10.628873 10.573970 40 H 5.883781 6.142743 7.490271 8.483704 8.304164 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799994 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756337 9.310330 8.046222 5.279235 5.197181 37 H 9.072889 9.301283 9.026195 5.700359 6.817864 38 H 10.971880 10.242546 10.818340 7.063413 8.931860 39 H 9.411336 8.364054 9.786791 4.994534 8.045864 40 H 7.099382 7.196618 7.761546 2.741921 5.591220 41 H 3.357700 5.078561 4.931290 3.150427 4.414838 42 H 3.376614 7.024950 5.155113 6.903202 5.941831 43 H 2.128704 7.013658 3.759018 6.533451 4.522017 44 H 2.962227 5.150014 2.559364 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379840 3.252112 46 H 4.351661 7.432429 6.365641 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200018 7.615996 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843097 10.147199 7.398547 5.472325 42 H 10.990464 12.196754 13.897887 11.612021 9.505192 43 H 9.597251 11.068641 13.046755 11.520509 9.212907 44 H 5.528266 6.684894 8.665985 8.017153 5.814900 45 H 4.821030 5.454539 7.177343 6.353633 4.313622 46 H 5.806213 6.818429 8.372652 6.278784 3.955139 47 H 5.431111 6.955490 8.830812 7.476312 5.102247 48 H 6.719066 8.079680 9.865104 7.988555 5.618524 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321505 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322967 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246956895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848686161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 -0.000026 0.000030 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000292 0.000001188 -0.000000264 2 9 0.000001208 0.000001536 0.000000555 3 9 0.000000502 0.000000461 0.000000270 4 8 0.000000049 -0.000000147 0.000000043 5 7 0.000000969 -0.000000198 0.000000797 6 7 0.000001305 -0.000000961 0.000000569 7 7 0.000002143 -0.000000711 0.000000979 8 7 -0.000000610 -0.000000007 -0.000000249 9 7 -0.000002334 -0.000003057 -0.000000996 10 6 0.000001663 -0.000000792 0.000001196 11 6 0.000001818 -0.000000099 0.000001004 12 6 0.000000823 0.000000194 0.000000409 13 6 0.000000220 0.000000561 0.000000213 14 6 0.000000117 0.000001002 -0.000000135 15 6 -0.000000599 0.000001159 -0.000000408 16 6 -0.000000473 0.000000781 -0.000000160 17 6 -0.000000488 0.000000543 -0.000000373 18 6 -0.000000752 -0.000000042 -0.000000445 19 6 -0.000001964 -0.000002693 -0.000000755 20 6 -0.000001125 -0.000000648 -0.000000571 21 6 -0.000001169 -0.000000873 -0.000000615 22 6 -0.000001640 -0.000001407 -0.000000670 23 6 -0.000001730 -0.000001894 -0.000000734 24 6 -0.000001737 -0.000001654 -0.000000945 25 6 -0.000001331 -0.000001144 -0.000000592 26 6 0.000000665 0.000000648 0.000000219 27 6 0.000000445 0.000000407 0.000000261 28 6 0.000000674 0.000000811 0.000000178 29 6 0.000001190 0.000001213 0.000000524 30 6 0.000001313 0.000001505 0.000000630 31 6 0.000001059 0.000001327 0.000000341 32 1 0.000001749 -0.000001590 0.000001076 33 1 0.000002071 0.000000521 0.000001033 34 1 -0.000000295 -0.000000306 -0.000000181 35 1 0.000000210 0.000001433 0.000000003 36 1 -0.000000734 0.000000514 -0.000000443 37 1 -0.000001009 -0.000000549 -0.000000480 38 1 -0.000001565 -0.000001667 -0.000000659 39 1 -0.000001787 -0.000002075 -0.000000785 40 1 -0.000001270 -0.000000955 -0.000000565 41 1 0.000000119 0.000000038 0.000000101 42 1 0.000001343 0.000001459 0.000000600 43 1 0.000001637 0.000001962 0.000000713 44 1 0.000001103 0.000000618 0.000000513 45 1 0.000000611 -0.000000162 0.000000297 46 1 -0.000000879 0.000000768 -0.000000545 47 1 -0.000000854 0.000001576 -0.000000591 48 1 -0.000000370 0.000001405 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003057 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000055 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -3.50D-11 DEPred=-3.31D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.85721191D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44480 0.55520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.545990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090854 6.694014 2 9 0 -1.723575 11.016842 3.033698 3 9 0 2.311092 9.211230 -0.086305 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081525 11.278828 4.989414 6 7 0 2.355146 11.067811 5.378253 7 7 0 2.183448 13.004711 4.225259 8 7 0 -0.474354 7.323289 6.509526 9 7 0 3.564417 4.011003 12.041777 10 6 0 2.971837 12.129534 4.897522 11 6 0 1.001218 12.430690 4.301012 12 6 0 0.044773 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230341 14 6 0 -1.252290 8.309443 4.388235 15 6 0 -1.246125 7.079328 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369014 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813717 4.524058 11.323206 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191051 6.311981 10.084735 22 6 0 0.701833 5.700204 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162975 5.231865 9.071949 25 6 0 1.260666 5.843313 8.221572 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305870 9.653689 0.684415 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028194 12.281062 5.043847 33 1 0 0.073633 12.798905 3.895179 34 1 0 1.028594 7.882522 5.322468 35 1 0 -2.084131 8.959719 4.117377 36 1 0 -2.727611 7.220875 8.972586 37 1 0 -1.093636 6.747481 10.489829 38 1 0 0.493910 5.647091 12.001430 39 1 0 3.079453 4.810918 8.684743 40 1 0 1.467136 5.898088 7.163144 41 1 0 1.944563 8.498209 2.371689 42 1 0 0.505973 10.884639 -0.871750 43 1 0 -1.366775 11.708192 0.598865 44 1 0 -0.910058 10.827569 5.197701 45 1 0 0.190129 9.913124 6.237514 46 1 0 -0.388010 6.452609 3.714428 47 1 0 -2.155303 6.497318 3.620380 48 1 0 -1.183253 7.378025 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378448 3.429584 5.616913 3.004802 0.000000 6 N 6.182104 4.704838 5.771502 3.121707 1.348271 7 N 7.489343 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514176 9 N 9.329668 12.577365 13.255321 9.032117 10.426977 10 C 7.350246 5.172893 5.813055 4.229627 2.074951 11 C 6.307641 3.321076 5.597253 4.117202 1.344296 12 C 3.965834 2.911061 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199995 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006191 5.942429 18 C 2.538971 6.267994 8.774572 4.116115 5.455302 19 C 8.173560 11.465566 12.345005 8.002625 9.420421 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614027 10.868138 6.119337 7.228507 22 C 6.061819 9.833713 11.685737 6.999554 8.167441 23 C 6.750437 10.111321 11.288061 6.793366 8.237102 24 C 6.282527 9.221263 9.986535 5.628550 7.375797 25 C 4.970173 7.911076 9.025911 4.496456 6.326433 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942609 30 C 6.820057 2.344409 3.600930 4.776706 4.389521 31 C 5.518317 1.357313 4.053500 3.666056 3.355980 32 H 8.263884 6.222684 6.220190 4.910164 3.112923 33 H 6.232691 2.673548 5.807741 4.648882 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119539 10.555262 6.063909 6.844134 37 H 4.413466 8.614995 11.380546 6.625195 7.451107 38 H 6.757563 10.685115 12.732579 8.021477 9.012776 39 H 7.105233 9.670413 9.842988 5.803606 7.712395 40 H 4.909900 7.309897 8.015215 3.633680 5.816026 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045339 44 H 3.700215 2.319600 6.396021 3.345315 2.052662 45 H 3.617024 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804097 5.416707 2.555040 5.203606 47 H 3.541517 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727067 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780768 11.995491 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830608 0.000000 11 C 2.202501 1.316399 5.756769 11.720945 2.080831 12 C 2.435731 3.585620 3.288215 9.919186 3.463119 13 C 3.210725 4.413598 2.959807 9.975289 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699125 6.886752 3.135663 10.288717 6.730882 16 C 4.957205 6.459513 1.300712 8.866630 6.176395 17 C 6.431943 8.090095 2.300827 7.744171 7.689354 18 C 5.708336 7.603122 1.376160 6.844832 7.014869 19 C 8.852879 11.076984 6.466732 1.158931 9.957795 20 C 6.183377 8.269089 2.455417 5.378752 7.478786 21 C 7.159051 9.206755 3.726275 4.819549 8.411597 22 C 7.906198 10.033709 4.865291 3.500815 9.112280 23 C 7.797010 10.015905 5.071484 2.586650 8.973893 24 C 6.909311 9.160128 4.230315 3.503487 8.102958 25 C 6.047953 8.252737 2.851618 4.822717 7.313958 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525594 5.179528 11.554463 4.492812 28 C 5.013267 4.953491 6.521647 12.881406 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756031 6.661275 13.759929 5.457777 31 C 4.413722 4.287572 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855704 10.843431 1.077154 33 H 3.225135 2.145373 6.092411 12.481179 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880972 3.315368 10.917509 6.018236 36 H 7.317962 8.950328 3.339809 7.701482 8.554811 37 H 7.529114 9.441241 4.069137 5.620882 8.761761 38 H 8.758703 10.837802 5.823074 3.479429 9.931148 39 H 7.113804 9.371663 4.865504 3.484928 8.241163 40 H 5.540797 7.723235 2.495556 5.635666 6.799123 41 H 3.976288 4.878663 4.934906 10.782836 4.541106 42 H 6.520394 5.769587 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645556 4.105402 45 H 2.599795 4.192899 2.687522 8.939257 3.800783 46 H 5.620793 7.057152 2.928841 9.535610 6.701922 47 H 6.657603 7.844540 3.443106 10.479355 7.722727 48 H 5.898799 6.796931 4.135812 11.232177 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059636 4.642824 4.775276 3.903996 4.685477 18 C 6.701334 4.261538 4.243359 3.657516 4.328797 19 C 10.728989 8.843298 8.894509 8.885684 9.193777 20 C 7.539329 5.241584 5.256565 4.914256 5.440703 21 C 8.503620 6.289255 6.503710 6.129127 6.732221 22 C 9.460518 7.365747 7.566233 7.320385 7.834972 23 C 9.560184 7.552855 7.595950 7.511333 7.870763 24 C 8.714046 6.707592 6.562473 6.562979 6.804667 25 C 7.670178 5.508677 5.308911 5.204922 5.503907 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929057 5.585206 5.825825 4.937391 5.690510 37 H 8.659603 6.449467 6.798045 6.300345 7.019205 38 H 10.274776 8.229363 8.528026 8.252156 8.814282 39 H 9.033111 7.165573 6.900369 7.033041 7.137527 40 H 7.147290 5.020243 4.586417 4.572749 4.724584 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541545 10.561882 7.379018 28 C 6.074319 8.471409 7.885293 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825089 8.127480 7.909771 12.699386 9.051040 31 C 4.495734 6.774634 6.558646 11.440327 7.717163 32 H 7.043092 8.465488 7.693701 10.053677 7.990195 33 H 5.483049 7.204114 7.028731 11.452368 8.019252 34 H 2.498465 4.243899 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583379 2.142896 41 H 4.854457 7.114043 6.284529 9.832547 6.940994 42 H 7.578770 9.968739 9.584197 13.946313 10.596233 43 H 6.468239 8.672353 8.596873 13.568338 9.808873 44 H 3.049302 4.665489 4.602091 9.545814 5.747070 45 H 2.623373 3.921545 3.446823 7.860630 4.308938 46 H 2.745622 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528902 4.396531 9.376484 5.559689 48 H 3.427317 5.715038 5.377687 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055098 9.015265 7.911963 6.700156 27 C 8.711418 9.628437 9.393110 8.173884 7.079438 28 C 10.088301 11.010349 10.757911 9.520393 8.445694 29 C 10.817760 11.836887 11.713371 10.535974 9.383830 30 C 10.270430 11.383241 11.420369 10.341301 9.107802 31 C 8.912954 10.044798 10.136569 9.106828 7.846109 32 H 8.879330 9.442939 9.191022 8.330416 7.694268 33 H 8.969996 10.022677 10.224540 9.403424 8.276894 34 H 5.160748 6.037925 5.861529 4.729842 3.552046 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101419 8.733038 7.457224 6.460443 42 H 11.892839 12.903429 12.754390 11.557537 10.424636 43 H 10.976482 12.139623 12.262293 11.233659 9.970252 44 H 6.692578 7.867232 8.214283 7.467612 6.220823 45 H 5.283430 6.336365 6.570610 5.817244 4.652515 46 H 6.374903 7.348613 7.216851 6.058115 4.837739 47 H 6.758737 7.900336 8.039848 7.068840 5.767801 48 H 7.786844 8.873841 8.856173 7.736181 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348081 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935401 9.105492 37 H 8.309227 9.146104 10.504752 11.118319 10.448019 38 H 10.029813 10.650169 12.032745 12.826658 12.324540 39 H 8.139320 8.219534 9.518576 10.628894 10.573996 40 H 5.883812 6.142767 7.490292 8.483726 8.304190 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310284 8.046207 5.279225 5.197183 37 H 9.072870 9.301203 9.026165 5.700332 6.817861 38 H 10.971870 10.242495 10.818335 7.063396 8.931859 39 H 9.411365 8.364167 9.786869 4.994564 8.045868 40 H 7.099411 7.196721 7.761618 2.741967 5.591224 41 H 3.357700 5.078575 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155090 6.903201 5.941830 43 H 2.128704 7.013682 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351664 7.432434 6.365631 2.576278 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513065 48 H 3.200020 7.616005 5.752998 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147176 7.398564 5.472349 42 H 10.990459 12.196733 13.897872 11.612039 9.505211 43 H 9.597244 11.068624 13.046747 11.520537 9.212932 44 H 5.528245 6.684866 8.665980 8.017216 5.814963 45 H 4.820999 5.454496 7.177329 6.353710 4.313705 46 H 5.806220 6.818425 8.372637 6.278733 3.955085 47 H 5.431131 6.955505 8.830811 7.476255 5.102187 48 H 6.719077 8.079680 9.865094 7.988516 5.618486 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245424094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847153340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000009 0.000015 -0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3333 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3094 1579. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 0.000001143 -0.000000228 2 9 0.000001265 0.000001518 0.000000503 3 9 0.000000551 0.000000449 0.000000236 4 8 -0.000000042 -0.000000130 -0.000000015 5 7 0.000001295 -0.000000233 0.000000722 6 7 0.000001123 -0.000000913 0.000000662 7 7 0.000002124 -0.000000566 0.000001198 8 7 -0.000000561 0.000000150 -0.000000435 9 7 -0.000002347 -0.000003047 -0.000000989 10 6 0.000001653 -0.000001011 0.000000965 11 6 0.000001851 -0.000000033 0.000001008 12 6 0.000000862 0.000000210 0.000000409 13 6 0.000000299 0.000000380 0.000000104 14 6 -0.000000070 0.000001003 -0.000000098 15 6 -0.000000596 0.000001221 -0.000000401 16 6 -0.000000334 0.000000707 -0.000000246 17 6 -0.000000751 0.000000526 -0.000000388 18 6 -0.000000788 -0.000000017 -0.000000384 19 6 -0.000002063 -0.000002571 -0.000000876 20 6 -0.000001095 -0.000000692 -0.000000468 21 6 -0.000001218 -0.000000898 -0.000000531 22 6 -0.000001500 -0.000001521 -0.000000699 23 6 -0.000001716 -0.000001933 -0.000000747 24 6 -0.000001622 -0.000001722 -0.000000667 25 6 -0.000001303 -0.000001093 -0.000000647 26 6 0.000000629 0.000000729 0.000000243 27 6 0.000000433 0.000000441 0.000000227 28 6 0.000000753 0.000000679 0.000000344 29 6 0.000001124 0.000001294 0.000000470 30 6 0.000001281 0.000001555 0.000000596 31 6 0.000001018 0.000001274 0.000000483 32 1 0.000001720 -0.000001585 0.000001066 33 1 0.000001989 0.000000511 0.000001030 34 1 -0.000000283 -0.000000290 -0.000000118 35 1 0.000000271 0.000001417 0.000000010 36 1 -0.000000731 0.000000533 -0.000000441 37 1 -0.000001016 -0.000000589 -0.000000500 38 1 -0.000001587 -0.000001677 -0.000000690 39 1 -0.000001816 -0.000002022 -0.000000797 40 1 -0.000001260 -0.000000916 -0.000000617 41 1 0.000000111 0.000000023 0.000000054 42 1 0.000001341 0.000001474 0.000000562 43 1 0.000001657 0.000001961 0.000000707 44 1 0.000001037 0.000000636 0.000000507 45 1 0.000000602 -0.000000135 0.000000356 46 1 -0.000000863 0.000000747 -0.000000536 47 1 -0.000000835 0.000001586 -0.000000601 48 1 -0.000000396 0.000001427 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003047 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000025 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.86D-11 DEPred=-3.55D-11 R=-8.08D-01 Trust test=-8.08D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.47448695D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68465 0.31535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 0.00000 -0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 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 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.936645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090845 6.694011 2 9 0 -1.723571 11.016847 3.033703 3 9 0 2.311085 9.211226 -0.086309 4 8 0 1.182469 8.320952 4.470131 5 7 0 1.081532 11.278822 4.989413 6 7 0 2.355154 11.067802 5.378246 7 7 0 2.183456 13.004706 4.225259 8 7 0 -0.474356 7.323291 6.509527 9 7 0 3.564422 4.011018 12.041781 10 6 0 2.971845 12.129524 4.897515 11 6 0 1.001224 12.430687 4.301015 12 6 0 0.044778 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246132 7.079331 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169508 7.369005 8.064575 18 6 0 -0.874058 7.026976 7.792590 19 6 0 2.813720 4.524070 11.323210 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191061 6.311966 10.084733 22 6 0 0.701825 5.700192 10.942721 23 6 0 1.886970 5.155124 10.439304 24 6 0 2.162985 5.231888 9.071954 25 6 0 1.260674 5.843332 8.221576 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305866 9.653688 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028203 12.281049 5.043836 33 1 0 0.073639 12.798906 3.895188 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959724 4.117379 36 1 0 -2.727618 7.220863 8.972582 37 1 0 -1.093654 6.747450 10.489824 38 1 0 0.493895 5.647068 12.001427 39 1 0 3.079471 4.810956 8.684751 40 1 0 1.467152 5.898119 7.163150 41 1 0 1.944558 8.498203 2.371684 42 1 0 0.505970 10.884642 -0.871749 43 1 0 -1.366773 11.708200 0.598870 44 1 0 -0.910052 10.827568 5.197705 45 1 0 0.190135 9.913119 6.237514 46 1 0 -0.388018 6.452609 3.714424 47 1 0 -2.155311 6.497323 3.620379 48 1 0 -1.183262 7.378029 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378458 3.429582 5.616913 3.004803 0.000000 6 N 6.182115 4.704835 5.771497 3.121706 1.348271 7 N 7.489353 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577360 13.255323 9.032116 10.426966 10 C 7.350257 5.172889 5.813051 4.229627 2.074951 11 C 6.307650 3.321075 5.597256 4.117205 1.344296 12 C 3.965843 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753681 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006194 5.942437 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173561 11.465561 12.345007 8.002623 9.420411 20 C 3.976234 7.543410 9.508923 4.793167 6.229241 21 C 4.690851 8.614030 10.868143 6.119343 7.228516 22 C 6.061819 9.833714 11.685743 6.999558 8.167446 23 C 6.750437 10.111317 11.288063 6.793365 8.237095 24 C 6.282528 9.221255 9.986533 5.628543 7.375778 25 C 4.970174 7.911068 9.025908 4.496449 6.326415 26 C 5.198970 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820060 2.344409 3.600930 4.776706 4.389519 31 C 5.518320 1.357313 4.053500 3.666056 3.355978 32 H 8.263895 6.222680 6.220184 4.910164 3.112923 33 H 6.232699 2.673548 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555263 6.063912 6.844143 37 H 4.413465 8.615004 11.380555 6.625205 7.451127 38 H 6.757563 10.685119 12.732587 8.021484 9.012787 39 H 7.105234 9.670401 9.842982 5.803595 7.712366 40 H 4.909902 7.309885 8.015208 3.633664 5.815996 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396021 3.345315 2.052662 45 H 3.617036 3.891644 6.706849 2.577473 2.053653 46 H 4.227981 4.804097 5.416705 2.555040 5.203606 47 H 3.541508 4.577847 6.407301 3.897239 5.934151 48 H 4.647017 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780758 11.995478 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830597 0.000000 11 C 2.202501 1.316399 5.756766 11.720933 2.080831 12 C 2.435731 3.585620 3.288211 9.919177 3.463119 13 C 3.210723 4.413599 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135666 10.288724 6.730882 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431953 8.090102 2.300827 7.744172 7.689364 18 C 5.708339 7.603124 1.376160 6.844832 7.014872 19 C 8.852870 11.076973 6.466732 1.158931 9.957785 20 C 6.183376 8.269086 2.455417 5.378752 7.478786 21 C 7.159064 9.206765 3.726276 4.819549 8.411610 22 C 7.906207 10.033715 4.865292 3.500815 9.112289 23 C 7.797003 10.015897 5.071485 2.586650 8.973886 24 C 6.909290 9.160107 4.230315 3.503487 8.102936 25 C 6.047933 8.252717 2.851617 4.822717 7.313938 26 C 3.660008 4.168027 4.416993 11.331581 4.287131 27 C 4.040341 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521648 12.881406 5.162895 29 C 5.607314 5.082421 7.185223 13.935878 5.627316 30 C 5.335908 4.756028 6.661274 13.759926 5.457772 31 C 4.413718 4.287570 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855702 10.843420 1.077154 33 H 3.225135 2.145373 6.092407 12.481167 3.138843 34 H 3.450929 5.364176 1.995169 8.158930 4.689763 35 H 5.073562 5.880971 3.315367 10.917509 6.018235 36 H 7.317975 8.950338 3.339809 7.701484 8.554823 37 H 7.529140 9.441264 4.069139 5.620881 8.761788 38 H 8.758720 10.837816 5.823075 3.479429 9.931165 39 H 7.113771 9.371630 4.865503 3.484929 8.241127 40 H 5.540762 7.723203 2.495554 5.635666 6.799089 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520389 5.769586 8.253938 14.945237 6.396458 43 H 6.091410 5.237914 7.413481 14.645938 6.122048 44 H 3.279005 3.905812 3.767050 10.645546 4.105402 45 H 2.599796 4.192899 2.687517 8.939247 3.800784 46 H 5.620792 7.057152 2.928847 9.535619 6.701921 47 H 6.657602 7.844540 3.443110 10.479364 7.722726 48 H 5.898797 6.796931 4.135815 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059643 4.642830 4.775279 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328799 19 C 10.728978 8.843290 8.894507 8.885685 9.193784 20 C 7.539326 5.241581 5.256564 4.914256 5.440706 21 C 8.503628 6.289261 6.503715 6.129129 6.732222 22 C 9.460521 7.365749 7.566236 7.320386 7.834975 23 C 9.560175 7.552848 7.595948 7.511334 7.870769 24 C 8.714026 6.707577 6.562466 6.562979 6.804676 25 C 7.670160 5.508662 5.308904 5.204922 5.503915 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767812 3.792909 4.697814 4.577777 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929065 5.585213 5.825828 4.937391 5.690506 37 H 8.659622 6.449482 6.798054 6.300348 7.019203 38 H 10.274786 8.229370 8.528032 8.252158 8.814283 39 H 9.033081 7.165551 6.900357 7.033040 7.137539 40 H 7.147262 5.020219 4.586403 4.572748 4.724596 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922798 9.527378 30 C 5.825089 8.127482 7.909771 12.699383 9.051039 31 C 4.495734 6.774636 6.558646 11.440324 7.717162 32 H 7.043094 8.465498 7.693705 10.053668 7.990196 33 H 5.483050 7.204118 7.028731 11.452357 8.019247 34 H 2.498466 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568335 9.808872 44 H 3.049303 4.665494 4.602090 9.545805 5.747066 45 H 2.623375 3.921554 3.446824 7.860621 4.308935 46 H 2.745622 4.789290 4.146996 8.477265 5.020546 47 H 2.700051 4.528897 4.396531 9.376492 5.559693 48 H 3.427317 5.715036 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012203 9.055101 9.015263 7.911957 6.700150 27 C 8.711424 9.628442 9.393110 8.173879 7.079433 28 C 10.088306 11.010353 10.757911 9.520389 8.445690 29 C 10.817765 11.836891 11.713370 10.535969 9.383826 30 C 10.270434 11.383244 11.420367 10.341295 9.107796 31 C 8.912958 10.044800 10.136567 9.106821 7.846102 32 H 8.879346 9.442951 9.191015 8.330393 7.694248 33 H 8.970001 10.022678 10.224531 9.403405 8.276877 34 H 5.160753 6.037929 5.861529 4.729835 3.552038 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296483 9.101424 8.733040 7.457220 6.460439 42 H 11.892843 12.903433 12.754390 11.557532 10.424632 43 H 10.976486 12.139625 12.262291 11.233652 9.970245 44 H 6.692582 7.867232 8.214275 7.467596 6.220809 45 H 5.283437 6.336368 6.570602 5.817225 4.652497 46 H 6.374905 7.348617 7.216859 6.058127 4.837750 47 H 6.758736 7.900338 8.039855 7.068852 5.767814 48 H 7.786846 8.873844 8.856179 7.736189 6.466007 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235671 8.262806 9.533172 9.935402 9.105494 37 H 8.309236 9.146113 10.504761 11.118328 10.448028 38 H 10.029819 10.650175 12.032752 12.826664 12.324545 39 H 8.139310 8.219525 9.518568 10.628885 10.573986 40 H 5.883800 6.142757 7.490283 8.483717 8.304180 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331265 5.207681 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310298 8.046212 5.279228 5.197182 37 H 9.072878 9.301233 9.026180 5.700342 6.817863 38 H 10.971875 10.242516 10.818342 7.063403 8.931860 39 H 9.411354 8.364129 9.786843 4.994553 8.045866 40 H 7.099400 7.196685 7.761592 2.741950 5.591222 41 H 3.357700 5.078572 4.931272 3.150424 4.414838 42 H 3.376614 7.024971 5.155095 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200020 7.616003 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843080 10.147184 7.398556 5.472339 42 H 10.990460 12.196742 13.897878 11.612031 9.505203 43 H 9.597246 11.068632 13.046751 11.520527 9.212922 44 H 5.528252 6.684879 8.665985 8.017195 5.814941 45 H 4.821008 5.454514 7.177337 6.353685 4.313676 46 H 5.806218 6.818424 8.372639 6.278747 3.955101 47 H 5.431125 6.955498 8.830809 7.476272 5.102206 48 H 6.719074 8.079679 9.865095 7.988526 5.618497 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440118 6.187558 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245791096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847520343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2852 1483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3028 766. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 0.000001178 -0.000000247 2 9 0.000001236 0.000001524 0.000000519 3 9 0.000000548 0.000000453 0.000000246 4 8 -0.000000047 -0.000000143 -0.000000004 5 7 0.000001226 -0.000000208 0.000000691 6 7 0.000001170 -0.000000911 0.000000725 7 7 0.000002074 -0.000000567 0.000001151 8 7 -0.000000581 0.000000086 -0.000000332 9 7 -0.000002282 -0.000003110 -0.000000929 10 6 0.000001684 -0.000001024 0.000000995 11 6 0.000001834 -0.000000032 0.000000984 12 6 0.000000840 0.000000187 0.000000419 13 6 0.000000318 0.000000434 0.000000128 14 6 -0.000000048 0.000000991 -0.000000112 15 6 -0.000000588 0.000001200 -0.000000420 16 6 -0.000000351 0.000000729 -0.000000240 17 6 -0.000000627 0.000000515 -0.000000385 18 6 -0.000000776 -0.000000022 -0.000000392 19 6 -0.000002252 -0.000002430 -0.000001053 20 6 -0.000001094 -0.000000674 -0.000000544 21 6 -0.000001179 -0.000000890 -0.000000536 22 6 -0.000001399 -0.000001548 -0.000000701 23 6 -0.000001683 -0.000001962 -0.000000706 24 6 -0.000001680 -0.000001731 -0.000000625 25 6 -0.000001306 -0.000001124 -0.000000597 26 6 0.000000604 0.000000727 0.000000254 27 6 0.000000436 0.000000450 0.000000220 28 6 0.000000705 0.000000738 0.000000300 29 6 0.000001132 0.000001270 0.000000503 30 6 0.000001309 0.000001528 0.000000588 31 6 0.000001071 0.000001253 0.000000433 32 1 0.000001728 -0.000001581 0.000001075 33 1 0.000002026 0.000000497 0.000001035 34 1 -0.000000283 -0.000000287 -0.000000132 35 1 0.000000259 0.000001419 0.000000010 36 1 -0.000000735 0.000000535 -0.000000441 37 1 -0.000001015 -0.000000555 -0.000000491 38 1 -0.000001578 -0.000001648 -0.000000721 39 1 -0.000001857 -0.000002037 -0.000000797 40 1 -0.000001277 -0.000000941 -0.000000598 41 1 0.000000122 0.000000022 0.000000064 42 1 0.000001338 0.000001465 0.000000585 43 1 0.000001651 0.000001956 0.000000704 44 1 0.000001061 0.000000630 0.000000514 45 1 0.000000601 -0.000000124 0.000000331 46 1 -0.000000869 0.000000753 -0.000000536 47 1 -0.000000840 0.000001587 -0.000000598 48 1 -0.000000394 0.000001425 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000001036 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 0.000000030 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 9.09D-12 DEPred=-5.94D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.96784077D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.488665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090881 6.694023 2 9 0 -1.723585 11.016829 3.033686 3 9 0 2.311109 9.211238 -0.086295 4 8 0 1.182477 8.320973 4.470144 5 7 0 1.081508 11.278841 4.989416 6 7 0 2.355126 11.067838 5.378273 7 7 0 2.183427 13.004725 4.225258 8 7 0 -0.474353 7.323282 6.509523 9 7 0 3.564405 4.010962 12.041762 10 6 0 2.971814 12.129561 4.897539 11 6 0 1.001200 12.430696 4.301002 12 6 0 0.044760 10.309830 5.235364 13 6 0 0.064245 9.133180 4.230342 14 6 0 -1.252284 8.309439 4.388233 15 6 0 -1.246105 7.079319 3.480136 16 6 0 -1.420538 7.885674 5.816485 17 6 0 -2.169490 7.369040 8.064587 18 6 0 -0.874049 7.026986 7.792593 19 6 0 2.813708 4.524026 11.323195 20 6 0 0.071484 6.388576 8.713487 21 6 0 -0.191024 6.312020 10.084741 22 6 0 0.701856 5.700232 10.942724 23 6 0 1.886963 5.155095 10.439294 24 6 0 2.162948 5.231805 9.071934 25 6 0 1.260643 5.843263 8.221560 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216706 9.193203 1.985010 28 6 0 1.305880 9.653692 0.684420 29 6 0 0.399087 10.549138 0.148832 30 6 0 -0.633366 11.001684 0.958246 31 6 0 -0.719159 10.539109 2.255733 32 1 0 4.028168 12.281099 5.043876 33 1 0 0.073618 12.798901 3.895155 34 1 0 1.028597 7.882531 5.322474 35 1 0 -2.084129 8.959707 4.117369 36 1 0 -2.727594 7.220912 8.972599 37 1 0 -1.093587 6.747560 10.489841 38 1 0 0.493951 5.647150 12.001438 39 1 0 3.079405 4.810820 8.684721 40 1 0 1.467095 5.898009 7.163127 41 1 0 1.944576 8.498224 2.371701 42 1 0 0.505980 10.884630 -0.871753 43 1 0 -1.366781 11.708173 0.598852 44 1 0 -0.910074 10.827571 5.197693 45 1 0 0.190113 9.913135 6.237514 46 1 0 -0.387987 6.452607 3.714442 47 1 0 -2.155279 6.497304 3.620381 48 1 0 -1.183228 7.378011 2.435293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831669 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655274 4.216188 4.777815 0.000000 5 N 5.378420 3.429588 5.616916 3.004800 0.000000 6 N 6.182073 4.704846 5.771516 3.121710 1.348271 7 N 7.489315 4.542722 5.744243 4.795770 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514186 9 N 9.329667 12.577378 13.255315 9.032119 10.427005 10 C 7.350215 5.172900 5.813066 4.229626 2.074952 11 C 6.307615 3.321079 5.597244 4.117195 1.344296 12 C 3.965808 2.911062 5.887555 2.415681 1.440249 13 C 3.993431 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753703 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296261 17 C 1.712975 6.230181 9.481895 5.006184 5.942407 18 C 2.538971 6.267994 8.774569 4.116111 5.455298 19 C 8.173559 11.465578 12.344999 8.002626 9.420446 20 C 3.976234 7.543417 9.508916 4.793164 6.229249 21 C 4.690852 8.614020 10.868123 6.119322 7.228484 22 C 6.061820 9.833710 11.685723 6.999541 8.167429 23 C 6.750436 10.111331 11.288056 6.793367 8.237123 24 C 6.282525 9.221284 9.986540 5.628566 7.375846 25 C 4.970171 7.911096 9.025918 4.496474 6.326480 26 C 5.198960 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820050 2.344409 3.600930 4.776706 4.389526 31 C 5.518307 1.357313 4.053500 3.666056 3.355984 32 H 8.263852 6.222693 6.220208 4.910165 3.112924 33 H 6.232669 2.673546 5.807721 4.648873 2.126930 34 H 4.167081 4.757823 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119530 10.555259 6.063901 6.844107 37 H 4.413467 8.614975 11.380523 6.625168 7.451055 38 H 6.757564 10.685106 12.732559 8.021458 9.012747 39 H 7.105231 9.670443 9.843002 5.803635 7.712469 40 H 4.909897 7.309927 8.015233 3.633720 5.816103 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755114 4.498988 2.583733 5.963711 5.902537 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700188 2.319600 6.396020 3.345315 2.052662 45 H 3.616992 3.891644 6.706850 2.577472 2.053652 46 H 4.228000 4.804099 5.416712 2.555041 5.203606 47 H 3.541544 4.577846 6.407302 3.897241 5.934151 48 H 4.647038 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675362 0.000000 9 N 9.780794 11.995525 7.608462 0.000000 10 C 1.318584 1.356256 6.129835 10.830638 0.000000 11 C 2.202500 1.316399 5.756779 11.720977 2.080831 12 C 2.435732 3.585620 3.288226 9.919208 3.463119 13 C 3.210730 4.413595 2.959811 9.975295 4.228169 14 C 4.647833 5.820343 2.465269 10.012687 5.718018 15 C 5.699129 6.886751 3.135651 10.288696 6.730885 16 C 4.957201 6.459509 1.300712 8.866629 6.176391 17 C 6.431915 8.090073 2.300827 7.744170 7.689327 18 C 5.708327 7.603118 1.376160 6.844831 7.014861 19 C 8.852902 11.077013 6.466731 1.158931 9.957821 20 C 6.183378 8.269095 2.455416 5.378751 7.478788 21 C 7.159017 9.206729 3.726273 4.819549 8.411563 22 C 7.906176 10.033695 4.865289 3.500815 9.112258 23 C 7.797027 10.015928 5.071483 2.586650 8.973913 24 C 6.909366 9.160184 4.230317 3.503487 8.103016 25 C 6.048005 8.252788 2.851620 4.822716 7.314011 26 C 3.660022 4.168025 4.416995 11.331588 4.287141 27 C 4.040358 4.525590 5.179528 11.554461 4.492820 28 C 5.013281 4.953488 6.521647 12.881404 5.162910 29 C 5.607334 5.082423 7.185223 13.935880 5.627334 30 C 5.335925 4.756035 6.661276 13.759935 5.457789 31 C 4.413733 4.287575 5.338184 12.519265 4.809570 32 H 2.093536 2.144024 6.855710 10.843461 1.077154 33 H 3.225135 2.145373 6.092421 12.481213 3.138842 34 H 3.450939 5.364177 1.995170 8.158934 4.689769 35 H 5.073567 5.880973 3.315369 10.917510 6.018239 36 H 7.317928 8.950300 3.339809 7.701480 8.554777 37 H 7.529047 9.441183 4.069132 5.620882 8.761693 38 H 8.758661 10.837768 5.823071 3.479429 9.931104 39 H 7.113892 9.371749 4.865506 3.484927 8.241256 40 H 5.540887 7.723317 2.495560 5.635666 6.799214 41 H 3.976298 4.878656 4.934904 10.782831 4.541111 42 H 6.520409 5.769589 8.253938 14.945238 6.396478 43 H 6.091427 5.237924 7.413484 14.645950 6.122066 44 H 3.279004 3.905814 3.767067 10.645581 4.105402 45 H 2.599792 4.192900 2.687534 8.939283 3.800782 46 H 5.620798 7.057150 2.928825 9.535581 6.701925 47 H 6.657606 7.844539 3.443094 10.479329 7.722729 48 H 5.898805 6.796930 4.135801 11.232154 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891597 2.505335 1.499263 2.477734 17 C 7.059618 4.642806 4.775269 3.903997 4.685485 18 C 6.701332 4.261537 4.243357 3.657514 4.328793 19 C 10.729017 8.843319 8.894515 8.885681 9.193757 20 C 7.539337 5.241592 5.256566 4.914254 5.440692 21 C 8.503601 6.289240 6.503698 6.129123 6.732217 22 C 9.460509 7.365740 7.566225 7.320381 7.834964 23 C 9.560208 7.552873 7.595955 7.511331 7.870745 24 C 8.714097 6.707632 6.562491 6.562979 6.804642 25 C 7.670226 5.508717 5.308930 5.204922 5.503882 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986430 3.631132 2.524537 3.557026 3.573422 28 C 4.569929 4.767813 3.792909 4.697815 4.577778 29 C 4.598186 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126785 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707060 5.884515 34 H 4.661541 2.620555 1.920117 2.501494 3.035395 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929034 5.585185 5.825816 4.937392 5.690520 37 H 8.659555 6.449428 6.798020 6.300338 7.019209 38 H 10.274751 8.229344 8.528011 8.252151 8.814277 39 H 9.033186 7.165630 6.900397 7.033042 7.137495 40 H 7.147364 5.020306 4.586452 4.572751 4.724550 41 H 4.480681 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717082 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394682 3.763918 2.447067 2.416751 23 C 6.306027 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934829 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711136 1.397661 26 C 3.835242 6.192413 5.727865 10.277354 6.743691 27 C 4.831656 7.194105 6.541542 10.561881 7.379015 28 C 6.074319 8.471405 7.885291 11.906744 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909769 12.699391 9.051041 31 C 4.495733 6.774628 6.558645 11.440334 7.717164 32 H 7.043088 8.465458 7.693691 10.053703 7.990195 33 H 5.483048 7.204101 7.028734 11.452398 8.019263 34 H 2.498463 4.243891 3.233188 7.104564 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725007 2.720556 4.572257 2.154459 38 H 6.850540 5.055455 4.635703 2.665087 3.396883 39 H 6.158814 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284525 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468237 8.672348 8.596873 13.568345 9.808875 44 H 3.049301 4.665473 4.602092 9.545837 5.747080 45 H 2.623368 3.921522 3.446820 7.860655 4.308947 46 H 2.745620 4.789297 4.146985 8.477228 5.020525 47 H 2.700053 4.528917 4.396529 9.376460 5.559678 48 H 3.427317 5.715046 5.377683 10.154582 6.478349 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012186 9.055089 9.015268 7.911978 6.700171 27 C 8.711404 9.628425 9.393108 8.173894 7.079449 28 C 10.088287 11.010337 10.757909 9.520402 8.445703 29 C 10.817749 11.836878 11.713371 10.535985 9.383841 30 C 10.270420 11.383234 11.420373 10.341315 9.107816 31 C 8.912944 10.044792 10.136575 9.106844 7.846125 32 H 8.879291 9.442911 9.191040 8.330476 7.694323 33 H 8.969985 10.022675 10.224565 9.403471 8.276938 34 H 5.160733 6.037914 5.861531 4.729857 3.552064 35 H 6.797325 8.060482 8.379223 7.515493 6.143624 36 H 2.914984 4.237333 5.264308 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296461 9.101404 8.733034 7.457231 6.460452 42 H 11.892827 12.903419 12.754390 11.557546 10.424646 43 H 10.976474 12.139618 12.262299 11.233675 9.970266 44 H 6.692568 7.867230 8.214303 7.467650 6.220860 45 H 5.283413 6.336358 6.570631 5.817290 4.652561 46 H 6.374894 7.348598 7.216825 6.058081 4.837706 47 H 6.758740 7.900333 8.039827 7.068805 5.767767 48 H 7.786839 8.873831 8.856154 7.736155 6.465976 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176493 5.772259 6.334933 6.329232 33 H 3.348067 4.237494 4.660432 4.382043 3.515003 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235662 8.262799 9.533167 9.935396 9.105487 37 H 8.309204 9.146080 10.504729 11.118297 10.447998 38 H 10.029798 10.650150 12.032727 12.826642 12.324527 39 H 8.139345 8.219554 9.518594 10.628914 10.574020 40 H 5.883841 6.142792 7.490313 8.483748 8.304215 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331271 5.207679 0.000000 35 H 2.797024 7.017851 4.409609 3.507371 0.000000 36 H 7.756323 9.310246 8.046191 5.279216 5.197184 37 H 9.072848 9.301127 9.026127 5.700307 6.817857 38 H 10.971858 10.242442 10.818320 7.063380 8.931857 39 H 9.411391 8.364268 9.786937 4.994590 8.045873 40 H 7.099439 7.196815 7.761683 2.742008 5.591228 41 H 3.357700 5.078585 4.931250 3.150422 4.414838 42 H 3.376614 7.024999 5.155073 6.903200 5.941829 43 H 2.128704 7.013698 3.758996 6.533451 4.522015 44 H 2.962227 5.150013 2.559374 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379854 3.252109 46 H 4.351667 7.432439 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866916 2.513064 48 H 3.200022 7.616011 5.752991 3.671855 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279488 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293859 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843046 10.147156 7.398582 5.472373 42 H 10.990455 12.196712 13.897855 11.612058 9.505231 43 H 9.597238 11.068604 13.046735 11.520562 9.212957 44 H 5.528226 6.684833 8.665967 8.017269 5.815019 45 H 4.820972 5.454451 7.177309 6.353775 4.313777 46 H 5.806227 6.818424 8.372627 6.278691 3.955040 47 H 5.431150 6.955523 8.830815 7.476209 5.102137 48 H 6.719087 8.079681 9.865087 7.988484 5.618455 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380585 6.440123 6.187562 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900831 48 H 3.322962 5.107480 4.707071 4.427745 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245382855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847112075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000017 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1449 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2373 628. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 0.000001173 -0.000000219 2 9 0.000001231 0.000001537 0.000000521 3 9 0.000000554 0.000000453 0.000000247 4 8 -0.000000128 -0.000000155 -0.000000064 5 7 0.000001511 -0.000000263 0.000000637 6 7 0.000001080 -0.000000834 0.000000802 7 7 0.000002058 -0.000000381 0.000001292 8 7 -0.000000602 0.000000190 -0.000000307 9 7 -0.000002329 -0.000003091 -0.000000957 10 6 0.000001652 -0.000001316 0.000000860 11 6 0.000001808 0.000000050 0.000000953 12 6 0.000000773 0.000000164 0.000000452 13 6 0.000000427 0.000000353 0.000000122 14 6 -0.000000159 0.000000949 -0.000000124 15 6 -0.000000535 0.000001222 -0.000000433 16 6 -0.000000124 0.000000651 -0.000000238 17 6 -0.000000659 0.000000454 -0.000000395 18 6 -0.000000793 0.000000003 -0.000000440 19 6 -0.000002010 -0.000002542 -0.000000844 20 6 -0.000001112 -0.000000678 -0.000000540 21 6 -0.000001225 -0.000000894 -0.000000546 22 6 -0.000001515 -0.000001529 -0.000000642 23 6 -0.000001771 -0.000001923 -0.000000790 24 6 -0.000001575 -0.000001736 -0.000000695 25 6 -0.000001363 -0.000001046 -0.000000641 26 6 0.000000589 0.000000742 0.000000321 27 6 0.000000473 0.000000473 0.000000120 28 6 0.000000713 0.000000681 0.000000408 29 6 0.000001130 0.000001281 0.000000488 30 6 0.000001339 0.000001564 0.000000476 31 6 0.000001040 0.000001221 0.000000516 32 1 0.000001717 -0.000001567 0.000001059 33 1 0.000001970 0.000000485 0.000001030 34 1 -0.000000286 -0.000000256 -0.000000096 35 1 0.000000267 0.000001445 0.000000004 36 1 -0.000000747 0.000000556 -0.000000449 37 1 -0.000001022 -0.000000608 -0.000000501 38 1 -0.000001590 -0.000001680 -0.000000711 39 1 -0.000001829 -0.000002013 -0.000000798 40 1 -0.000001259 -0.000000913 -0.000000596 41 1 0.000000109 0.000000009 0.000000033 42 1 0.000001324 0.000001472 0.000000585 43 1 0.000001651 0.000001965 0.000000707 44 1 0.000001047 0.000000636 0.000000509 45 1 0.000000593 -0.000000091 0.000000343 46 1 -0.000000874 0.000000755 -0.000000528 47 1 -0.000000857 0.000001579 -0.000000598 48 1 -0.000000419 0.000001451 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000042 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -2.50D-11 DEPred=-1.49D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.70452927D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38239 0.61761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.321544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090856 6.694015 2 9 0 -1.723576 11.016840 3.033697 3 9 0 2.311095 9.211233 -0.086303 4 8 0 1.182472 8.320958 4.470135 5 7 0 1.081523 11.278828 4.989414 6 7 0 2.355144 11.067814 5.378255 7 7 0 2.183444 13.004713 4.225261 8 7 0 -0.474355 7.323287 6.509525 9 7 0 3.564416 4.011000 12.041775 10 6 0 2.971834 12.129537 4.897524 11 6 0 1.001215 12.430690 4.301012 12 6 0 0.044771 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246122 7.079326 3.480131 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169502 7.369017 8.064578 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813716 4.524056 11.323205 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191046 6.311990 10.084736 22 6 0 0.701838 5.700211 10.942723 23 6 0 1.886968 5.155115 10.439301 24 6 0 2.162970 5.231855 9.071946 25 6 0 1.260661 5.843304 8.221570 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216698 9.193198 1.985004 28 6 0 1.305872 9.653691 0.684416 29 6 0 0.399083 10.549145 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028190 12.281066 5.043850 33 1 0 0.073630 12.798904 3.895179 34 1 0 1.028594 7.882522 5.322468 35 1 0 -2.084131 8.959717 4.117375 36 1 0 -2.727609 7.220879 8.972587 37 1 0 -1.093627 6.747497 10.489831 38 1 0 0.493919 5.647105 12.001432 39 1 0 3.079444 4.810901 8.684740 40 1 0 1.467128 5.898073 7.163141 41 1 0 1.944565 8.498211 2.371690 42 1 0 0.505974 10.884640 -0.871750 43 1 0 -1.366775 11.708191 0.598864 44 1 0 -0.910060 10.827568 5.197701 45 1 0 0.190127 9.913124 6.237514 46 1 0 -0.388007 6.452608 3.714429 47 1 0 -2.155300 6.497315 3.620378 48 1 0 -1.183250 7.378023 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777814 0.000000 5 N 5.378445 3.429584 5.616913 3.004802 0.000000 6 N 6.182100 4.704839 5.771502 3.121707 1.348271 7 N 7.489339 4.542717 5.744247 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514177 9 N 9.329667 12.577365 13.255321 9.032117 10.426978 10 C 7.350242 5.172893 5.813055 4.229627 2.074951 11 C 6.307637 3.321077 5.597252 4.117202 1.344296 12 C 3.965831 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230187 9.481897 5.006190 5.942426 18 C 2.538971 6.267994 8.774572 4.116114 5.455301 19 C 8.173560 11.465566 12.345005 8.002624 9.420422 20 C 3.976234 7.543412 9.508921 4.793166 6.229242 21 C 4.690852 8.614024 10.868135 6.119334 7.228501 22 C 6.061819 9.833711 11.685735 6.999551 8.167436 23 C 6.750437 10.111321 11.288061 6.793366 8.237103 24 C 6.282527 9.221266 9.986537 5.628552 7.375804 25 C 4.970173 7.911079 9.025913 4.496459 6.326440 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942608 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518315 1.357313 4.053500 3.666056 3.355980 32 H 8.263880 6.222685 6.220191 4.910165 3.112923 33 H 6.232687 2.673548 5.807740 4.648882 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063908 6.844129 37 H 4.413466 8.614990 11.380542 6.625190 7.451095 38 H 6.757563 10.685111 12.732576 8.021473 9.012767 39 H 7.105233 9.670417 9.842992 5.803611 7.712406 40 H 4.909900 7.309902 8.015220 3.633687 5.816039 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902532 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700211 2.319600 6.396021 3.345315 2.052662 45 H 3.617020 3.891644 6.706849 2.577473 2.053653 46 H 4.227988 4.804098 5.416708 2.555040 5.203606 47 H 3.541521 4.577847 6.407302 3.897240 5.934151 48 H 4.647024 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780770 11.995493 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830610 0.000000 11 C 2.202501 1.316399 5.756770 11.720947 2.080831 12 C 2.435732 3.585620 3.288216 9.919186 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012689 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957204 6.459512 1.300712 8.866630 6.176394 17 C 6.431939 8.090091 2.300827 7.744171 7.689351 18 C 5.708334 7.603121 1.376160 6.844831 7.014867 19 C 8.852880 11.076985 6.466732 1.158931 9.957797 20 C 6.183376 8.269088 2.455417 5.378751 7.478786 21 C 7.159044 9.206748 3.726275 4.819549 8.411589 22 C 7.906192 10.033703 4.865290 3.500815 9.112274 23 C 7.797011 10.015906 5.071484 2.586650 8.973894 24 C 6.909319 9.160136 4.230316 3.503487 8.102967 25 C 6.047961 8.252745 2.851618 4.822716 7.313967 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525593 5.179528 11.554462 4.492812 28 C 5.013267 4.953490 6.521647 12.881405 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756031 6.661275 13.759928 5.457777 31 C 4.413723 4.287572 5.338181 12.519257 4.809561 32 H 2.093536 2.144024 6.855705 10.843433 1.077154 33 H 3.225135 2.145373 6.092411 12.481181 3.138843 34 H 3.450932 5.364176 1.995169 8.158931 4.689765 35 H 5.073564 5.880972 3.315368 10.917509 6.018236 36 H 7.317958 8.950324 3.339809 7.701482 8.554806 37 H 7.529100 9.441228 4.069136 5.620881 8.761747 38 H 8.758693 10.837792 5.823073 3.479428 9.931137 39 H 7.113818 9.371677 4.865504 3.484928 8.241178 40 H 5.540813 7.723249 2.495557 5.635666 6.799139 41 H 3.976288 4.878662 4.934906 10.782835 4.541106 42 H 6.520395 5.769587 8.253938 14.945237 6.396464 43 H 6.091416 5.237918 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645557 4.105402 45 H 2.599795 4.192899 2.687523 8.939258 3.800783 46 H 5.620794 7.057152 2.928839 9.535607 6.701923 47 H 6.657603 7.844540 3.443105 10.479353 7.722727 48 H 5.898800 6.796931 4.135811 11.232175 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059633 4.642821 4.775275 3.903996 4.685479 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728990 8.843298 8.894509 8.885683 9.193775 20 C 7.539328 5.241584 5.256565 4.914256 5.440702 21 C 8.503614 6.289250 6.503707 6.129127 6.732222 22 C 9.460513 7.365743 7.566230 7.320384 7.834972 23 C 9.560185 7.552856 7.595950 7.511333 7.870761 24 C 8.714053 6.707597 6.562476 6.562979 6.804665 25 C 7.670185 5.508683 5.308914 5.204923 5.503904 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569936 4.767812 3.792909 4.697815 4.577778 29 C 4.598191 5.104470 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929053 5.585202 5.825824 4.937392 5.690512 37 H 8.659591 6.449458 6.798039 6.300344 7.019206 38 H 10.274767 8.229356 8.528022 8.252155 8.814282 39 H 9.033122 7.165581 6.900373 7.033042 7.137523 40 H 7.147303 5.020254 4.586423 4.572750 4.724579 41 H 4.480691 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088581 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511965 12.922798 9.527378 30 C 5.825089 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774633 6.558645 11.440327 7.717162 32 H 7.043092 8.465484 7.693700 10.053679 7.990195 33 H 5.483049 7.204111 7.028730 11.452369 8.019251 34 H 2.498465 4.243898 3.233192 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055453 4.635703 2.665087 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968738 9.584197 13.946312 10.596232 43 H 6.468238 8.672352 8.596873 13.568338 9.808873 44 H 3.049302 4.665486 4.602090 9.545814 5.747070 45 H 2.623372 3.921542 3.446821 7.860631 4.308938 46 H 2.745621 4.789293 4.146993 8.477253 5.020540 47 H 2.700052 4.528905 4.396531 9.376482 5.559689 48 H 3.427317 5.715040 5.377687 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055095 9.015265 7.911966 6.700159 27 C 8.711416 9.628435 9.393109 8.173886 7.079440 28 C 10.088298 11.010346 10.757911 9.520395 8.445696 29 C 10.817758 11.836885 11.713371 10.535976 9.383833 30 C 10.270427 11.383239 11.420369 10.341303 9.107804 31 C 8.912951 10.044795 10.136569 9.106830 7.846112 32 H 8.879322 9.442932 9.191023 8.330425 7.694277 33 H 8.969991 10.022673 10.224541 9.403430 8.276900 34 H 5.160745 6.037922 5.861529 4.729844 3.552049 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101416 8.733038 7.457226 6.460445 42 H 11.892836 12.903427 12.754390 11.557539 10.424638 43 H 10.976479 12.139621 12.262293 11.233661 9.970254 44 H 6.692574 7.867228 8.214284 7.467616 6.220828 45 H 5.283425 6.336361 6.570611 5.817249 4.652521 46 H 6.374903 7.348612 7.216848 6.058112 4.837735 47 H 6.758740 7.900338 8.039846 7.068836 5.767797 48 H 7.786844 8.873840 8.856171 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334916 6.329217 33 H 3.348080 4.237510 4.660450 4.382058 3.515015 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235668 8.262803 9.533170 9.935400 9.105491 37 H 8.309222 9.146099 10.504747 11.118314 10.448014 38 H 10.029809 10.650165 12.032741 12.826654 12.324536 39 H 8.139325 8.219538 9.518580 10.628898 10.574000 40 H 5.883817 6.142773 7.490297 8.483730 8.304195 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756328 9.310279 8.046203 5.279224 5.197183 37 H 9.072864 9.301188 9.026154 5.700327 6.817860 38 H 10.971866 10.242483 10.818328 7.063393 8.931858 39 H 9.411369 8.364184 9.786880 4.994568 8.045869 40 H 7.099416 7.196738 7.761629 2.741974 5.591225 41 H 3.357700 5.078575 4.931265 3.150424 4.414838 42 H 3.376614 7.024979 5.155089 6.903201 5.941830 43 H 2.128704 7.013682 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379849 3.252110 46 H 4.351665 7.432435 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279478 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843066 10.147173 7.398568 5.472354 42 H 10.990459 12.196728 13.897868 11.612043 9.505216 43 H 9.597243 11.068618 13.046743 11.520541 9.212937 44 H 5.528242 6.684857 8.665974 8.017223 5.814972 45 H 4.820995 5.454485 7.177322 6.353719 4.313716 46 H 5.806222 6.818426 8.372637 6.278727 3.955079 47 H 5.431135 6.955510 8.830814 7.476249 5.102180 48 H 6.719079 8.079681 9.865093 7.988512 5.618482 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729873 6.819840 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246033595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847762833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3019 2810. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000001162 -0.000000266 2 9 0.000001287 0.000001501 0.000000486 3 9 0.000000613 0.000000428 0.000000197 4 8 -0.000000053 -0.000000142 -0.000000029 5 7 0.000001125 -0.000000096 0.000000585 6 7 0.000001188 -0.000000974 0.000000806 7 7 0.000001973 -0.000000602 0.000001178 8 7 -0.000000574 0.000000107 -0.000000395 9 7 -0.000002337 -0.000003082 -0.000000980 10 6 0.000001741 -0.000000954 0.000000934 11 6 0.000001888 -0.000000044 0.000000993 12 6 0.000000789 0.000000152 0.000000427 13 6 0.000000303 0.000000484 0.000000080 14 6 -0.000000071 0.000000981 -0.000000068 15 6 -0.000000587 0.000001209 -0.000000434 16 6 -0.000000429 0.000000786 -0.000000332 17 6 -0.000000601 0.000000516 -0.000000412 18 6 -0.000000821 -0.000000076 -0.000000190 19 6 -0.000001838 -0.000002701 -0.000000659 20 6 -0.000001100 -0.000000662 -0.000000581 21 6 -0.000001211 -0.000000850 -0.000000633 22 6 -0.000001663 -0.000001415 -0.000000609 23 6 -0.000001812 -0.000001879 -0.000000827 24 6 -0.000001637 -0.000001710 -0.000000926 25 6 -0.000001400 -0.000001077 -0.000000599 26 6 0.000000546 0.000000791 0.000000218 27 6 0.000000380 0.000000472 0.000000285 28 6 0.000000683 0.000000737 0.000000338 29 6 0.000001099 0.000001302 0.000000483 30 6 0.000001283 0.000001514 0.000000668 31 6 0.000001127 0.000001192 0.000000460 32 1 0.000001734 -0.000001586 0.000001083 33 1 0.000002087 0.000000459 0.000001060 34 1 -0.000000273 -0.000000298 -0.000000106 35 1 0.000000289 0.000001397 0.000000024 36 1 -0.000000731 0.000000542 -0.000000441 37 1 -0.000001002 -0.000000562 -0.000000481 38 1 -0.000001560 -0.000001662 -0.000000650 39 1 -0.000001792 -0.000002082 -0.000000794 40 1 -0.000001262 -0.000000954 -0.000000607 41 1 0.000000142 0.000000010 0.000000055 42 1 0.000001341 0.000001466 0.000000569 43 1 0.000001658 0.000001950 0.000000697 44 1 0.000001112 0.000000613 0.000000517 45 1 0.000000606 -0.000000114 0.000000339 46 1 -0.000000870 0.000000748 -0.000000538 47 1 -0.000000837 0.000001582 -0.000000601 48 1 -0.000000398 0.000001419 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003082 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000050 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 4.32D-11 DEPred=-2.32D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.34894217D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53527 0.46473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 -0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 -0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.127671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090867 6.694018 2 9 0 -1.723580 11.016834 3.033692 3 9 0 2.311102 9.211237 -0.086300 4 8 0 1.182474 8.320964 4.470138 5 7 0 1.081516 11.278833 4.989415 6 7 0 2.355136 11.067824 5.378262 7 7 0 2.183435 13.004719 4.225261 8 7 0 -0.474354 7.323284 6.509524 9 7 0 3.564411 4.010984 12.041770 10 6 0 2.971824 12.129548 4.897530 11 6 0 1.001207 12.430693 4.301010 12 6 0 0.044766 10.309825 5.235366 13 6 0 0.064245 9.133176 4.230341 14 6 0 -1.252287 8.309440 4.388233 15 6 0 -1.246114 7.079322 3.480132 16 6 0 -1.420540 7.885671 5.816484 17 6 0 -2.169496 7.369027 8.064582 18 6 0 -0.874052 7.026982 7.792591 19 6 0 2.813712 4.524043 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191035 6.312006 10.084739 22 6 0 0.701847 5.700224 10.942724 23 6 0 1.886966 5.155106 10.439298 24 6 0 2.162959 5.231830 9.071941 25 6 0 1.260652 5.843283 8.221565 26 6 0 0.183187 9.635530 2.803987 27 6 0 1.216702 9.193201 1.985006 28 6 0 1.305876 9.653693 0.684417 29 6 0 0.399085 10.549143 0.148834 30 6 0 -0.633366 11.001691 0.958251 31 6 0 -0.719158 10.539113 2.255737 32 1 0 4.028180 12.281081 5.043861 33 1 0 0.073623 12.798903 3.895171 34 1 0 1.028596 7.882525 5.322470 35 1 0 -2.084130 8.959712 4.117372 36 1 0 -2.727603 7.220894 8.972592 37 1 0 -1.093606 6.747531 10.489836 38 1 0 0.493935 5.647131 12.001436 39 1 0 3.079424 4.810859 8.684731 40 1 0 1.467111 5.898039 7.163134 41 1 0 1.944571 8.498217 2.371694 42 1 0 0.505977 10.884637 -0.871751 43 1 0 -1.366778 11.708184 0.598859 44 1 0 -0.910066 10.827568 5.197698 45 1 0 0.190121 9.913127 6.237514 46 1 0 -0.387998 6.452607 3.714433 47 1 0 -2.155291 6.497310 3.620378 48 1 0 -1.183240 7.378017 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378433 3.429586 5.616913 3.004802 0.000000 6 N 6.182088 4.704841 5.771506 3.121709 1.348271 7 N 7.489327 4.542719 5.744246 4.795775 2.185598 8 N 2.551627 5.223436 7.404594 2.810611 4.514181 9 N 9.329667 12.577371 13.255320 9.032119 10.426990 10 C 7.350230 5.172896 5.813059 4.229628 2.074952 11 C 6.307626 3.321078 5.597250 4.117200 1.344296 12 C 3.965820 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790719 2.436166 3.824311 15 C 3.753695 3.991401 5.469761 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230183 9.481897 5.006188 5.942417 18 C 2.538971 6.267993 8.774571 4.116113 5.455299 19 C 8.173560 11.465571 12.345004 8.002626 9.420432 20 C 3.976234 7.543413 9.508920 4.793165 6.229245 21 C 4.690852 8.614021 10.868130 6.119328 7.228491 22 C 6.061819 9.833709 11.685730 6.999547 8.167431 23 C 6.750436 10.111324 11.288060 6.793367 8.237111 24 C 6.282526 9.221274 9.986541 5.628560 7.375824 25 C 4.970172 7.911087 9.025917 4.496468 6.326460 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606998 29 C 7.731217 3.612043 2.345440 4.924648 4.942610 30 C 6.820053 2.344409 3.600930 4.776706 4.389523 31 C 5.518311 1.357313 4.053500 3.666055 3.355981 32 H 8.263867 6.222687 6.220196 4.910166 3.112923 33 H 6.232677 2.673547 5.807734 4.648879 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119533 10.555261 6.063905 6.844118 37 H 4.413467 8.614980 11.380533 6.625179 7.451073 38 H 6.757564 10.685106 12.732568 8.021466 9.012755 39 H 7.105232 9.670430 9.842999 5.803624 7.712437 40 H 4.909898 7.309915 8.015228 3.633704 5.816071 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902533 43 H 7.251836 2.556107 4.497887 5.740971 5.045341 44 H 3.700199 2.319600 6.396020 3.345315 2.052662 45 H 3.617008 3.891644 6.706849 2.577473 2.053652 46 H 4.227993 4.804098 5.416711 2.555040 5.203606 47 H 3.541532 4.577846 6.407303 3.897240 5.934151 48 H 4.647030 3.727069 4.682898 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675358 0.000000 9 N 9.780781 11.995507 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830624 0.000000 11 C 2.202501 1.316399 5.756773 11.720960 2.080831 12 C 2.435732 3.585620 3.288220 9.919196 3.463119 13 C 3.210727 4.413597 2.959809 9.975292 4.228168 14 C 4.647832 5.820343 2.465270 10.012689 5.718017 15 C 5.699127 6.886752 3.135657 10.288708 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431929 8.090082 2.300827 7.744171 7.689340 18 C 5.708331 7.603119 1.376160 6.844831 7.014864 19 C 8.852890 11.076998 6.466732 1.158931 9.957808 20 C 6.183377 8.269090 2.455416 5.378751 7.478787 21 C 7.159030 9.206736 3.726274 4.819549 8.411575 22 C 7.906183 10.033697 4.865289 3.500815 9.112265 23 C 7.797018 10.015916 5.071484 2.586650 8.973903 24 C 6.909343 9.160160 4.230316 3.503487 8.102991 25 C 6.047983 8.252766 2.851619 4.822717 7.313990 26 C 3.660016 4.168026 4.416994 11.331586 4.287137 27 C 4.040350 4.525593 5.179528 11.554463 4.492815 28 C 5.013271 4.953490 6.521647 12.881406 5.162903 29 C 5.607324 5.082423 7.185223 13.935880 5.627325 30 C 5.335917 4.756032 6.661275 13.759932 5.457781 31 C 4.413726 4.287573 5.338182 12.519261 4.809564 32 H 2.093536 2.144024 6.855707 10.843447 1.077154 33 H 3.225135 2.145373 6.092415 12.481194 3.138843 34 H 3.450934 5.364177 1.995170 8.158933 4.689767 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317944 8.950312 3.339809 7.701481 8.554793 37 H 7.529073 9.441202 4.069134 5.620882 8.761718 38 H 8.758676 10.837777 5.823072 3.479429 9.931119 39 H 7.113855 9.371713 4.865506 3.484928 8.241217 40 H 5.540851 7.723284 2.495559 5.635667 6.799178 41 H 3.976291 4.878661 4.934906 10.782835 4.541108 42 H 6.520399 5.769588 8.253938 14.945239 6.396469 43 H 6.091419 5.237920 7.413482 14.645946 6.122058 44 H 3.279004 3.905813 3.767059 10.645567 4.105402 45 H 2.599793 4.192899 2.687527 8.939269 3.800783 46 H 5.620795 7.057152 2.928834 9.535597 6.701924 47 H 6.657605 7.844540 3.443101 10.479344 7.722728 48 H 5.898802 6.796931 4.135807 11.232167 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549150 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642813 4.775272 3.903996 4.685482 18 C 6.701331 4.261536 4.243358 3.657515 4.328796 19 C 10.729002 8.843307 8.894512 8.885683 9.193768 20 C 7.539331 5.241586 5.256565 4.914255 5.440698 21 C 8.503605 6.289243 6.503702 6.129125 6.732221 22 C 9.460508 7.365740 7.566227 7.320383 7.834970 23 C 9.560194 7.552862 7.595953 7.511332 7.870755 24 C 8.714074 6.707613 6.562483 6.562980 6.804655 25 C 7.670205 5.508699 5.308922 5.204923 5.503895 26 C 3.274625 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557027 3.573422 28 C 4.569934 4.767812 3.792909 4.697815 4.577779 29 C 4.598190 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681030 4.707062 5.884519 34 H 4.661541 2.620552 1.920117 2.501496 3.035400 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929043 5.585194 5.825820 4.937392 5.690516 37 H 8.659570 6.449441 6.798029 6.300341 7.019209 38 H 10.274756 8.229348 8.528016 8.252153 8.814282 39 H 9.033154 7.165605 6.900386 7.033042 7.137511 40 H 7.147334 5.020279 4.586438 4.572751 4.724566 41 H 4.480688 3.884816 2.719074 3.784437 3.663655 42 H 5.421530 6.151422 5.412401 6.114782 6.040623 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165345 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277352 6.743691 27 C 4.831656 7.194108 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909769 12.699388 9.051040 31 C 4.495733 6.774630 6.558645 11.440330 7.717163 32 H 7.043090 8.465472 7.693696 10.053691 7.990195 33 H 5.483048 7.204104 7.028730 11.452381 8.019255 34 H 2.498465 4.243895 3.233191 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832545 6.940993 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672349 8.596872 13.568341 9.808873 44 H 3.049300 4.665479 4.602089 9.545823 5.747073 45 H 2.623370 3.921532 3.446820 7.860641 4.308941 46 H 2.745621 4.789296 4.146990 8.477244 5.020534 47 H 2.700053 4.528911 4.396531 9.376473 5.559685 48 H 3.427317 5.715043 5.377686 10.154594 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015266 7.911972 6.700166 27 C 8.711410 9.628430 9.393109 8.173891 7.079445 28 C 10.088293 11.010342 10.757911 9.520400 8.445701 29 C 10.817753 11.836881 11.713372 10.535982 9.383838 30 C 10.270422 11.383236 11.420371 10.341310 9.107810 31 C 8.912947 10.044793 10.136571 9.106837 7.846119 32 H 8.879306 9.442921 9.191031 8.330451 7.694301 33 H 8.969984 10.022670 10.224550 9.403449 8.276918 34 H 5.160739 6.037918 5.861530 4.729851 3.552057 35 H 6.797325 8.060482 8.379223 7.515492 6.143622 36 H 2.914982 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296468 9.101411 8.733037 7.457230 6.460450 42 H 11.892831 12.903423 12.754390 11.557544 10.424643 43 H 10.976475 12.139618 12.262296 11.233668 9.970260 44 H 6.692568 7.867226 8.214291 7.467631 6.220843 45 H 5.283417 6.336357 6.570619 5.817268 4.652540 46 H 6.374900 7.348608 7.216839 6.058099 4.837723 47 H 6.758742 7.900337 8.039839 7.068822 5.767784 48 H 7.786843 8.873837 8.856164 7.736168 6.465988 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176866 5.176485 5.772248 6.334921 6.329222 33 H 3.348076 4.237505 4.660444 4.382053 3.515012 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235665 8.262802 9.533169 9.935398 9.105489 37 H 8.309212 9.146089 10.504738 11.118305 10.448005 38 H 10.029803 10.650158 12.032734 12.826648 12.324530 39 H 8.139336 8.219548 9.518589 10.628907 10.574011 40 H 5.883830 6.142784 7.490307 8.483741 8.304206 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359489 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616558 5.528318 5.915557 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774539 0.000000 33 H 2.902223 4.150439 0.000000 34 H 4.417800 5.331268 5.207680 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310264 8.046195 5.279221 5.197183 37 H 9.072855 9.301157 9.026136 5.700317 6.817857 38 H 10.971861 10.242462 10.818319 7.063386 8.931857 39 H 9.411381 8.364227 9.786908 4.994580 8.045871 40 H 7.099428 7.196778 7.761656 2.741992 5.591227 41 H 3.357700 5.078579 4.931260 3.150423 4.414838 42 H 3.376614 7.024986 5.155084 6.903201 5.941829 43 H 2.128704 7.013688 3.759002 6.533451 4.522015 44 H 2.962227 5.150014 2.559372 3.528067 2.456504 45 H 4.131972 4.665052 3.718581 2.379851 3.252110 46 H 4.351666 7.432437 6.365630 2.576274 3.053653 47 H 4.501211 8.585664 6.689817 3.866920 2.513064 48 H 3.200021 7.616007 5.752996 3.671860 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469165 0.000000 41 H 8.187345 8.843056 10.147165 7.398577 5.472366 42 H 10.990457 12.196719 13.897861 11.612052 9.505225 43 H 9.597240 11.068609 13.046737 11.520552 9.212948 44 H 5.528233 6.684842 8.665967 8.017245 5.814994 45 H 4.820984 5.454466 7.177313 6.353746 4.313746 46 H 5.806225 6.818426 8.372634 6.278711 3.955062 47 H 5.431142 6.955518 8.830817 7.476231 5.102160 48 H 6.719083 8.079682 9.865092 7.988500 5.618470 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182287 6.118871 1.768568 0.000000 46 H 3.380584 6.440122 6.187560 4.648969 4.321500 47 H 4.729874 6.819840 6.074911 4.773851 4.900833 48 H 3.322964 5.107480 4.707069 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245750589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847479822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2410 1386. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000340 0.000001186 -0.000000226 2 9 0.000001193 0.000001552 0.000000555 3 9 0.000000506 0.000000466 0.000000277 4 8 -0.000000054 -0.000000156 -0.000000021 5 7 0.000001385 -0.000000280 0.000000729 6 7 0.000001166 -0.000000855 0.000000673 7 7 0.000002137 -0.000000480 0.000001174 8 7 -0.000000602 0.000000115 -0.000000244 9 7 -0.000002340 -0.000003065 -0.000000981 10 6 0.000001619 -0.000001176 0.000001018 11 6 0.000001776 0.000000005 0.000000968 12 6 0.000000796 0.000000185 0.000000442 13 6 0.000000365 0.000000404 0.000000186 14 6 -0.000000045 0.000000964 -0.000000145 15 6 -0.000000548 0.000001198 -0.000000419 16 6 -0.000000201 0.000000666 -0.000000151 17 6 -0.000000594 0.000000478 -0.000000387 18 6 -0.000000762 0.000000008 -0.000000530 19 6 -0.000002071 -0.000002551 -0.000000883 20 6 -0.000001112 -0.000000674 -0.000000539 21 6 -0.000001182 -0.000000908 -0.000000558 22 6 -0.000001485 -0.000001527 -0.000000687 23 6 -0.000001756 -0.000001906 -0.000000777 24 6 -0.000001646 -0.000001706 -0.000000687 25 6 -0.000001335 -0.000001087 -0.000000609 26 6 0.000000651 0.000000673 0.000000310 27 6 0.000000503 0.000000432 0.000000126 28 6 0.000000698 0.000000728 0.000000322 29 6 0.000001174 0.000001238 0.000000505 30 6 0.000001349 0.000001553 0.000000479 31 6 0.000001011 0.000001298 0.000000445 32 1 0.000001726 -0.000001574 0.000001059 33 1 0.000001969 0.000000518 0.000001014 34 1 -0.000000301 -0.000000263 -0.000000137 35 1 0.000000225 0.000001460 -0.000000008 36 1 -0.000000749 0.000000541 -0.000000448 37 1 -0.000001025 -0.000000595 -0.000000493 38 1 -0.000001584 -0.000001681 -0.000000708 39 1 -0.000001825 -0.000002017 -0.000000788 40 1 -0.000001260 -0.000000921 -0.000000576 41 1 0.000000101 0.000000025 0.000000057 42 1 0.000001328 0.000001466 0.000000601 43 1 0.000001643 0.000001968 0.000000713 44 1 0.000001042 0.000000639 0.000000508 45 1 0.000000599 -0.000000123 0.000000323 46 1 -0.000000877 0.000000765 -0.000000532 47 1 -0.000000864 0.000001575 -0.000000592 48 1 -0.000000402 0.000001439 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003065 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000030 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -5.68D-11 DEPred=-1.13D-11 R= 5.04D+00 Trust test= 5.04D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.88647998D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.387539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090830 6.694006 2 9 0 -1.723567 11.016852 3.033709 3 9 0 2.311079 9.211225 -0.086313 4 8 0 1.182466 8.320944 4.470126 5 7 0 1.081539 11.278815 4.989412 6 7 0 2.355163 11.067788 5.378237 7 7 0 2.183464 13.004699 4.225262 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564427 4.011038 12.041789 10 6 0 2.971855 12.129511 4.897508 11 6 0 1.001232 12.430684 4.301022 12 6 0 0.044784 10.309815 5.235368 13 6 0 0.064244 9.133169 4.230339 14 6 0 -1.252295 8.309446 4.388235 15 6 0 -1.246141 7.079334 3.480126 16 6 0 -1.420546 7.885670 5.816484 17 6 0 -2.169514 7.368991 8.064570 18 6 0 -0.874060 7.026972 7.792589 19 6 0 2.813724 4.524086 11.323216 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191070 6.311955 10.084731 22 6 0 0.701817 5.700186 10.942721 23 6 0 1.886972 5.155135 10.439308 24 6 0 2.162995 5.231911 9.071960 25 6 0 1.260682 5.843349 8.221580 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216690 9.193191 1.984998 28 6 0 1.305861 9.653688 0.684411 29 6 0 0.399077 10.549151 0.148836 30 6 0 -0.633364 11.001706 0.958261 31 6 0 -0.719154 10.539124 2.255745 32 1 0 4.028214 12.281032 5.043823 33 1 0 0.073645 12.798908 3.895202 34 1 0 1.028592 7.882513 5.322463 35 1 0 -2.084133 8.959728 4.117382 36 1 0 -2.727626 7.220844 8.972575 37 1 0 -1.093671 6.747426 10.489820 38 1 0 0.493881 5.647052 12.001425 39 1 0 3.079488 4.810991 8.684761 40 1 0 1.467166 5.898145 7.163156 41 1 0 1.944553 8.498197 2.371679 42 1 0 0.505968 10.884648 -0.871747 43 1 0 -1.366770 11.708209 0.598877 44 1 0 -0.910045 10.827566 5.197709 45 1 0 0.190142 9.913113 6.237514 46 1 0 -0.388028 6.452610 3.714415 47 1 0 -2.155321 6.497328 3.620377 48 1 0 -1.183274 7.378035 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378472 3.429581 5.616911 3.004804 0.000000 6 N 6.182129 4.704832 5.771489 3.121704 1.348271 7 N 7.489366 4.542712 5.744251 4.795782 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514168 9 N 9.329668 12.577353 13.255327 9.032115 10.426952 10 C 7.350271 5.172886 5.813045 4.229628 2.074951 11 C 6.307662 3.321074 5.597261 4.117209 1.344296 12 C 3.965855 2.911060 5.887553 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436165 3.824310 15 C 3.753674 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296268 17 C 1.712975 6.230194 9.481900 5.006197 5.942446 18 C 2.538971 6.267994 8.774575 4.116117 5.455304 19 C 8.173561 11.465555 12.345010 8.002623 9.420398 20 C 3.976234 7.543408 9.508925 4.793167 6.229236 21 C 4.690851 8.614031 10.868149 6.119349 7.228521 22 C 6.061819 9.833712 11.685748 6.999563 8.167446 23 C 6.750437 10.111311 11.288066 6.793365 8.237084 24 C 6.282528 9.221247 9.986533 5.628538 7.375758 25 C 4.970174 7.911061 9.025908 4.496443 6.326397 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659863 28 C 7.500253 4.068766 1.341734 4.015355 4.606994 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344410 3.600930 4.776706 4.389517 31 C 5.518324 1.357313 4.053500 3.666055 3.355976 32 H 8.263909 6.222676 6.220175 4.910164 3.112923 33 H 6.232708 2.673550 5.807758 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413004 35 H 2.839177 2.352895 6.087051 3.347109 4.019960 36 H 2.445147 7.119546 10.555264 6.063916 6.844155 37 H 4.413465 8.615008 11.380563 6.625215 7.451142 38 H 6.757562 10.685119 12.732594 8.021491 9.012792 39 H 7.105235 9.670390 9.842980 5.803585 7.712338 40 H 4.909903 7.309875 8.015204 3.633651 5.815968 41 H 6.505840 4.498556 2.585435 2.239571 3.915247 42 H 8.755121 4.498988 2.583733 5.963711 5.902528 43 H 7.251848 2.556107 4.497887 5.740971 5.045334 44 H 3.700237 2.319600 6.396021 3.345315 2.052662 45 H 3.617050 3.891644 6.706848 2.577474 2.053653 46 H 4.227975 4.804095 5.416703 2.555039 5.203605 47 H 3.541496 4.577847 6.407302 3.897239 5.934151 48 H 4.647010 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675346 0.000000 9 N 9.780744 11.995461 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830581 0.000000 11 C 2.202501 1.316399 5.756761 11.720917 2.080831 12 C 2.435731 3.585620 3.288206 9.919165 3.463119 13 C 3.210721 4.413600 2.959804 9.975282 4.228165 14 C 4.647828 5.820344 2.465272 10.012692 5.718015 15 C 5.699121 6.886754 3.135673 10.288735 6.730880 16 C 4.957208 6.459515 1.300712 8.866631 6.176398 17 C 6.431965 8.090112 2.300827 7.744172 7.689376 18 C 5.708342 7.603125 1.376160 6.844832 7.014874 19 C 8.852858 11.076957 6.466732 1.158931 9.957771 20 C 6.183374 8.269082 2.455417 5.378752 7.478783 21 C 7.159074 9.206770 3.726277 4.819549 8.411619 22 C 7.906212 10.033715 4.865292 3.500815 9.112293 23 C 7.796993 10.015884 5.071485 2.586650 8.973875 24 C 6.909268 9.160084 4.230315 3.503487 8.102913 25 C 6.047913 8.252698 2.851617 4.822717 7.313918 26 C 3.660003 4.168028 4.416992 11.331579 4.287128 27 C 4.040335 4.525597 5.179529 11.554463 4.492804 28 C 5.013254 4.953493 6.521648 12.881407 5.162889 29 C 5.607307 5.082421 7.185223 13.935877 5.627309 30 C 5.335902 4.756027 6.661273 13.759923 5.457766 31 C 4.413713 4.287569 5.338179 12.519250 4.809552 32 H 2.093536 2.144024 6.855698 10.843404 1.077154 33 H 3.225135 2.145373 6.092402 12.481150 3.138843 34 H 3.450924 5.364175 1.995169 8.158929 4.689760 35 H 5.073560 5.880970 3.315367 10.917508 6.018233 36 H 7.317990 8.950350 3.339809 7.701484 8.554838 37 H 7.529161 9.441280 4.069140 5.620881 8.761809 38 H 8.758731 10.837821 5.823076 3.479428 9.931176 39 H 7.113737 9.371598 4.865502 3.484929 8.241092 40 H 5.540729 7.723174 2.495553 5.635666 6.799056 41 H 3.976279 4.878669 4.934907 10.782839 4.541101 42 H 6.520381 5.769585 8.253938 14.945237 6.396451 43 H 6.091405 5.237912 7.413480 14.645934 6.122042 44 H 3.279005 3.905811 3.767044 10.645534 4.105402 45 H 2.599797 4.192898 2.687511 8.939233 3.800785 46 H 5.620789 7.057154 2.928856 9.535634 6.701920 47 H 6.657600 7.844541 3.443117 10.479377 7.722725 48 H 5.898794 6.796932 4.135821 11.232197 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891602 2.505337 1.499263 2.477734 17 C 7.059650 4.642837 4.775283 3.903996 4.685472 18 C 6.701334 4.261538 4.243360 3.657517 4.328802 19 C 10.728963 8.843279 8.894503 8.885686 9.193794 20 C 7.539320 5.241577 5.256564 4.914257 5.440712 21 C 8.503630 6.289263 6.503718 6.129131 6.732226 22 C 9.460519 7.365748 7.566237 7.320388 7.834980 23 C 9.560163 7.552839 7.595946 7.511335 7.870779 24 C 8.714005 6.707560 6.562459 6.562980 6.804689 25 C 7.670142 5.508646 5.308897 5.204923 5.503927 26 C 3.274631 2.526941 1.516902 2.515737 3.005705 27 C 3.986446 3.631131 2.524537 3.557026 3.573420 28 C 4.569943 4.767812 3.792909 4.697815 4.577776 29 C 4.598196 5.104470 4.333103 5.071076 5.083686 30 C 3.985966 4.385458 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707066 5.884527 34 H 4.661540 2.620545 1.920115 2.501499 3.035410 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929074 5.585222 5.825832 4.937391 5.690502 37 H 8.659634 6.449493 6.798061 6.300350 7.019203 38 H 10.274789 8.229373 8.528035 8.252160 8.814287 39 H 9.033053 7.165529 6.900347 7.033041 7.137554 40 H 7.147236 5.020196 4.586391 4.572748 4.724611 41 H 4.480700 3.884816 2.719075 3.784436 3.663653 42 H 5.421536 6.151421 5.412401 6.114783 6.040621 43 H 4.453682 5.044308 4.676126 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667080 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530681 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835244 6.192423 5.727869 10.277346 6.743691 27 C 4.831657 7.194113 6.541548 10.561883 7.379020 28 C 6.074320 8.471412 7.885296 11.906748 8.755040 29 C 6.521303 8.908979 8.511967 12.922797 9.527379 30 C 5.825090 8.127484 7.909772 12.699381 9.051039 31 C 4.495735 6.774638 6.558646 11.440320 7.717161 32 H 7.043096 8.465511 7.693709 10.053654 7.990194 33 H 5.483051 7.204123 7.028728 11.452341 8.019240 34 H 2.498468 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256527 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284533 9.832550 6.940998 42 H 7.578771 9.968742 9.584199 13.946312 10.596234 43 H 6.468240 8.672357 8.596874 13.568331 9.808871 44 H 3.049303 4.665501 4.602088 9.545793 5.747061 45 H 2.623377 3.921564 3.446824 7.860608 4.308930 46 H 2.745623 4.789289 4.147001 8.477279 5.020556 47 H 2.700051 4.528891 4.396533 9.376504 5.559699 48 H 3.427317 5.715033 5.377692 10.154622 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012206 9.055103 9.015262 7.911952 6.700145 27 C 8.711428 9.628446 9.393111 8.173877 7.079430 28 C 10.088310 11.010357 10.757913 9.520387 8.445688 29 C 10.817768 11.836894 11.713370 10.535966 9.383823 30 C 10.270436 11.383245 11.420365 10.341290 9.107791 31 C 8.912960 10.044801 10.136564 9.106815 7.846097 32 H 8.879357 9.442957 9.191005 8.330368 7.694227 33 H 8.970001 10.022673 10.224517 9.403386 8.276860 34 H 5.160758 6.037933 5.861528 4.729830 3.552032 35 H 6.797326 8.060483 8.379221 7.515488 6.143618 36 H 2.914976 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296489 9.101430 8.733042 7.457219 6.460437 42 H 11.892847 12.903436 12.754390 11.557530 10.424629 43 H 10.976487 12.139626 12.262288 11.233647 9.970241 44 H 6.692583 7.867229 8.214265 7.467581 6.220794 45 H 5.283440 6.336366 6.570590 5.817206 4.652478 46 H 6.374912 7.348626 7.216872 6.058144 4.837766 47 H 6.758737 7.900342 8.039866 7.068868 5.767828 48 H 7.786850 8.873850 8.856189 7.736202 6.466019 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176470 5.772228 6.334899 6.329202 33 H 3.348092 4.237526 4.660467 4.382074 3.515028 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235674 8.262808 9.533174 9.935404 9.105497 37 H 8.309243 9.146121 10.504768 11.118334 10.448033 38 H 10.029823 10.650181 12.032758 12.826669 12.324548 39 H 8.139302 8.219520 9.518564 10.628880 10.573979 40 H 5.883791 6.142750 7.490278 8.483711 8.304173 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359485 3.616184 4.721980 5.487672 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902236 4.150439 0.000000 34 H 4.417800 5.331261 5.207681 0.000000 35 H 2.797025 7.017844 4.409611 3.507373 0.000000 36 H 7.756335 9.310315 8.046218 5.279232 5.197181 37 H 9.072884 9.301257 9.026187 5.700350 6.817863 38 H 10.971878 10.242530 10.818341 7.063408 8.931860 39 H 9.411345 8.364091 9.786817 4.994544 8.045865 40 H 7.099391 7.196651 7.761569 2.741936 5.591221 41 H 3.357700 5.078567 4.931281 3.150426 4.414838 42 H 3.376614 7.024962 5.155104 6.903202 5.941830 43 H 2.128704 7.013668 3.759013 6.533451 4.522017 44 H 2.962227 5.150014 2.559367 3.528061 2.456503 45 H 4.131972 4.665055 3.718577 2.379843 3.252111 46 H 4.351662 7.432431 6.365637 2.576287 3.053653 47 H 4.501212 8.585659 6.689823 3.866928 2.513065 48 H 3.200019 7.616000 5.753005 3.671872 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279466 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187351 8.843089 10.147192 7.398552 5.472333 42 H 10.990462 12.196748 13.897882 11.612027 9.505198 43 H 9.597249 11.068636 13.046753 11.520519 9.212915 44 H 5.528260 6.684886 8.665985 8.017174 5.814921 45 H 4.821020 5.454526 7.177340 6.353659 4.313650 46 H 5.806216 6.818427 8.372647 6.278767 3.955122 47 H 5.431117 6.955494 8.830811 7.476292 5.102227 48 H 6.719069 8.079680 9.865100 7.988542 5.618512 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182285 6.118871 1.768567 0.000000 46 H 3.380578 6.440115 6.187556 4.648968 4.321503 47 H 4.729872 6.819840 6.074912 4.773851 4.900836 48 H 3.322966 5.107478 4.707066 4.427742 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246084869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847814135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000000 -0.000017 0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3089 1619. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000226 0.000001170 -0.000000266 2 9 0.000001245 0.000001522 0.000000527 3 9 0.000000537 0.000000450 0.000000244 4 8 0.000000015 -0.000000136 0.000000034 5 7 0.000001018 -0.000000171 0.000000761 6 7 0.000001254 -0.000000970 0.000000605 7 7 0.000002093 -0.000000682 0.000001048 8 7 -0.000000615 0.000000050 -0.000000325 9 7 -0.000002322 -0.000003062 -0.000000979 10 6 0.000001688 -0.000000827 0.000001114 11 6 0.000001855 -0.000000088 0.000001008 12 6 0.000000843 0.000000190 0.000000400 13 6 0.000000237 0.000000524 0.000000151 14 6 0.000000048 0.000001018 -0.000000117 15 6 -0.000000610 0.000001179 -0.000000404 16 6 -0.000000461 0.000000768 -0.000000246 17 6 -0.000000570 0.000000533 -0.000000358 18 6 -0.000000757 -0.000000048 -0.000000380 19 6 -0.000002010 -0.000002646 -0.000000808 20 6 -0.000001117 -0.000000662 -0.000000542 21 6 -0.000001183 -0.000000877 -0.000000605 22 6 -0.000001599 -0.000001443 -0.000000671 23 6 -0.000001722 -0.000001910 -0.000000736 24 6 -0.000001705 -0.000001675 -0.000000871 25 6 -0.000001333 -0.000001125 -0.000000596 26 6 0.000000626 0.000000703 0.000000207 27 6 0.000000410 0.000000425 0.000000286 28 6 0.000000698 0.000000771 0.000000225 29 6 0.000001154 0.000001252 0.000000508 30 6 0.000001291 0.000001511 0.000000662 31 6 0.000001077 0.000001281 0.000000378 32 1 0.000001743 -0.000001589 0.000001077 33 1 0.000002073 0.000000507 0.000001048 34 1 -0.000000277 -0.000000313 -0.000000157 35 1 0.000000241 0.000001413 0.000000012 36 1 -0.000000731 0.000000519 -0.000000440 37 1 -0.000001009 -0.000000555 -0.000000482 38 1 -0.000001568 -0.000001667 -0.000000665 39 1 -0.000001795 -0.000002063 -0.000000786 40 1 -0.000001266 -0.000000946 -0.000000586 41 1 0.000000124 0.000000029 0.000000088 42 1 0.000001346 0.000001464 0.000000581 43 1 0.000001647 0.000001959 0.000000710 44 1 0.000001092 0.000000618 0.000000512 45 1 0.000000610 -0.000000150 0.000000319 46 1 -0.000000872 0.000000757 -0.000000543 47 1 -0.000000840 0.000001583 -0.000000596 48 1 -0.000000376 0.000001409 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000038 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 4.55D-13 DEPred=-1.39D-11 R=-3.28D-02 Trust test=-3.28D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.02305093D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.166666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090881 6.694024 2 9 0 -1.723584 11.016830 3.033686 3 9 0 2.311107 9.211235 -0.086296 4 8 0 1.182477 8.320973 4.470144 5 7 0 1.081509 11.278842 4.989415 6 7 0 2.355127 11.067839 5.378271 7 7 0 2.183428 13.004726 4.225256 8 7 0 -0.474353 7.323283 6.509524 9 7 0 3.564405 4.010961 12.041763 10 6 0 2.971816 12.129561 4.897537 11 6 0 1.001201 12.430697 4.301001 12 6 0 0.044761 10.309831 5.235364 13 6 0 0.064245 9.133180 4.230342 14 6 0 -1.252284 8.309440 4.388234 15 6 0 -1.246105 7.079320 3.480137 16 6 0 -1.420538 7.885675 5.816486 17 6 0 -2.169490 7.369040 8.064587 18 6 0 -0.874049 7.026986 7.792593 19 6 0 2.813707 4.524025 11.323195 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191028 6.312013 10.084740 22 6 0 0.701852 5.700225 10.942724 23 6 0 1.886963 5.155095 10.439294 24 6 0 2.162951 5.231812 9.071935 25 6 0 1.260646 5.843270 8.221562 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193202 1.985009 28 6 0 1.305879 9.653690 0.684419 29 6 0 0.399086 10.549136 0.148831 30 6 0 -0.633367 11.001684 0.958246 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028170 12.281099 5.043873 33 1 0 0.073619 12.798901 3.895154 34 1 0 1.028597 7.882531 5.322474 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727595 7.220911 8.972599 37 1 0 -1.093594 6.747548 10.489840 38 1 0 0.493944 5.647138 12.001436 39 1 0 3.079411 4.810831 8.684724 40 1 0 1.467101 5.898021 7.163130 41 1 0 1.944575 8.498222 2.371700 42 1 0 0.505978 10.884628 -0.871754 43 1 0 -1.366781 11.708173 0.598852 44 1 0 -0.910073 10.827572 5.197693 45 1 0 0.190115 9.913136 6.237514 46 1 0 -0.387988 6.452608 3.714442 47 1 0 -2.155280 6.497305 3.620383 48 1 0 -1.183229 7.378012 2.435294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831670 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378421 3.429587 5.616917 3.004800 0.000000 6 N 6.182075 4.704845 5.771517 3.121710 1.348271 7 N 7.489317 4.542720 5.744245 4.795770 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514186 9 N 9.329667 12.577379 13.255317 9.032120 10.427007 10 C 7.350217 5.172899 5.813068 4.229627 2.074952 11 C 6.307616 3.321078 5.597245 4.117195 1.344296 12 C 3.965810 2.911061 5.887555 2.415681 1.440250 13 C 3.993431 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753702 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942409 18 C 2.538971 6.267995 8.774569 4.116112 5.455300 19 C 8.173559 11.465578 12.345001 8.002627 9.420448 20 C 3.976234 7.543417 9.508917 4.793165 6.229250 21 C 4.690852 8.614023 10.868125 6.119324 7.228491 22 C 6.061820 9.833712 11.685725 6.999544 8.167435 23 C 6.750436 10.111331 11.288057 6.793368 8.237124 24 C 6.282525 9.221282 9.986539 5.628564 7.375843 25 C 4.970171 7.911094 9.025916 4.496472 6.326477 26 C 5.198960 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500248 4.068766 1.341734 4.015355 4.607001 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820050 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355983 32 H 8.263854 6.222692 6.220209 4.910166 3.112924 33 H 6.232670 2.673545 5.807723 4.648873 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063902 6.844109 37 H 4.413467 8.614980 11.380527 6.625172 7.451065 38 H 6.757564 10.685110 12.732562 8.021461 9.012756 39 H 7.105231 9.670440 9.842999 5.803632 7.712463 40 H 4.909897 7.309923 8.015230 3.633715 5.816094 41 H 6.505835 4.498556 2.585436 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902537 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700189 2.319600 6.396021 3.345315 2.052662 45 H 3.616994 3.891644 6.706850 2.577472 2.053652 46 H 4.227999 4.804099 5.416710 2.555041 5.203606 47 H 3.541542 4.577847 6.407300 3.897241 5.934151 48 H 4.647037 3.727071 4.682895 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827772 6.675362 0.000000 9 N 9.780797 11.995528 7.608463 0.000000 10 C 1.318584 1.356256 6.129836 10.830642 0.000000 11 C 2.202501 1.316399 5.756779 11.720979 2.080831 12 C 2.435732 3.585620 3.288226 9.919209 3.463119 13 C 3.210730 4.413595 2.959812 9.975296 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135651 10.288696 6.730885 16 C 4.957201 6.459509 1.300712 8.866630 6.176391 17 C 6.431918 8.090075 2.300827 7.744170 7.689330 18 C 5.708329 7.603120 1.376160 6.844831 7.014863 19 C 8.852905 11.077016 6.466732 1.158931 9.957825 20 C 6.183380 8.269097 2.455416 5.378751 7.478790 21 C 7.159025 9.206737 3.726273 4.819549 8.411571 22 C 7.906183 10.033702 4.865289 3.500815 9.112266 23 C 7.797030 10.015931 5.071484 2.586650 8.973916 24 C 6.909363 9.160181 4.230316 3.503487 8.103013 25 C 6.048001 8.252784 2.851619 4.822716 7.314007 26 C 3.660022 4.168025 4.416996 11.331589 4.287141 27 C 4.040358 4.525590 5.179528 11.554463 4.492820 28 C 5.013281 4.953489 6.521647 12.881405 5.162911 29 C 5.607334 5.082424 7.185223 13.935882 5.627334 30 C 5.335925 4.756034 6.661276 13.759936 5.457789 31 C 4.413732 4.287574 5.338184 12.519266 4.809569 32 H 2.093536 2.144024 6.855711 10.843465 1.077154 33 H 3.225135 2.145373 6.092421 12.481214 3.138842 34 H 3.450939 5.364177 1.995170 8.158935 4.689769 35 H 5.073566 5.880973 3.315369 10.917511 6.018239 36 H 7.317931 8.950303 3.339809 7.701481 8.554780 37 H 7.529059 9.441195 4.069133 5.620883 8.761705 38 H 8.758671 10.837778 5.823072 3.479429 9.931115 39 H 7.113885 9.371742 4.865506 3.484928 8.241248 40 H 5.540878 7.723307 2.495559 5.635667 6.799204 41 H 3.976299 4.878657 4.934904 10.782832 4.541112 42 H 6.520409 5.769589 8.253938 14.945239 6.396478 43 H 6.091427 5.237923 7.413483 14.645951 6.122065 44 H 3.279004 3.905814 3.767066 10.645582 4.105402 45 H 2.599792 4.192900 2.687534 8.939284 3.800782 46 H 5.620798 7.057150 2.928825 9.535581 6.701925 47 H 6.657607 7.844538 3.443094 10.479329 7.722729 48 H 5.898805 6.796929 4.135802 11.232155 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059620 4.642807 4.775269 3.903996 4.685484 18 C 6.701334 4.261538 4.243358 3.657514 4.328793 19 C 10.729019 8.843320 8.894516 8.885682 9.193758 20 C 7.539339 5.241592 5.256567 4.914254 5.440692 21 C 8.503608 6.289244 6.503701 6.129124 6.732216 22 C 9.460515 7.365744 7.566227 7.320381 7.834963 23 C 9.560209 7.552874 7.595956 7.511331 7.870745 24 C 8.714093 6.707629 6.562489 6.562978 6.804643 25 C 7.670222 5.508713 5.308928 5.204922 5.503883 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986431 3.631132 2.524537 3.557026 3.573421 28 C 4.569930 4.767814 3.792909 4.697814 4.577778 29 C 4.598187 5.104472 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126785 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707059 5.884515 34 H 4.661541 2.620554 1.920117 2.501494 3.035395 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929036 5.585187 5.825817 4.937392 5.690519 37 H 8.659566 6.449436 6.798025 6.300340 7.019207 38 H 10.274760 8.229350 8.528015 8.252152 8.814276 39 H 9.033180 7.165625 6.900394 7.033041 7.137497 40 H 7.147356 5.020299 4.586448 4.572750 4.724552 41 H 4.480682 3.884816 2.719074 3.784436 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453682 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727866 10.277355 6.743692 27 C 4.831655 7.194105 6.541543 10.561882 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922801 9.527377 30 C 5.825088 8.127475 7.909770 12.699392 9.051041 31 C 4.495733 6.774628 6.558645 11.440335 7.717165 32 H 7.043088 8.465461 7.693693 10.053706 7.990197 33 H 5.483048 7.204103 7.028735 11.452400 8.019264 34 H 2.498463 4.243892 3.233189 7.104565 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832543 6.940990 42 H 7.578769 9.968735 9.584195 13.946314 10.596231 43 H 6.468237 8.672348 8.596873 13.568346 9.808875 44 H 3.049301 4.665474 4.602092 9.545838 5.747081 45 H 2.623368 3.921524 3.446821 7.860656 4.308948 46 H 2.745620 4.789296 4.146985 8.477229 5.020525 47 H 2.700053 4.528915 4.396528 9.376459 5.559678 48 H 3.427317 5.715045 5.377683 10.154582 6.478349 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015268 7.911977 6.700170 27 C 8.711407 9.628428 9.393109 8.173893 7.079447 28 C 10.088289 11.010339 10.757910 9.520400 8.445702 29 C 10.817751 11.836880 11.713372 10.535984 9.383840 30 C 10.270422 11.383236 11.420374 10.341314 9.107814 31 C 8.912947 10.044794 10.136575 9.106843 7.846123 32 H 8.879299 9.442920 9.191043 8.330473 7.694319 33 H 8.969991 10.022680 10.224567 9.403468 8.276934 34 H 5.160736 6.037916 5.861531 4.729856 3.552062 35 H 6.797325 8.060483 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296463 9.101407 8.733035 7.457230 6.460450 42 H 11.892829 12.903422 12.754391 11.557545 10.424644 43 H 10.976476 12.139620 12.262300 11.233673 9.970265 44 H 6.692572 7.867233 8.214303 7.467647 6.220857 45 H 5.283418 6.336363 6.570632 5.817287 4.652558 46 H 6.374893 7.348598 7.216826 6.058083 4.837708 47 H 6.758738 7.900330 8.039826 7.068806 5.767769 48 H 7.786838 8.873831 8.856154 7.736156 6.465977 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176494 5.772260 6.334933 6.329231 33 H 3.348068 4.237495 4.660433 4.382043 3.515003 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309208 9.146084 10.504733 11.118301 10.448003 38 H 10.029801 10.650154 12.032730 12.826646 12.324530 39 H 8.139343 8.219551 9.518592 10.628911 10.574017 40 H 5.883837 6.142788 7.490310 8.483744 8.304211 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487678 5.324559 47 H 3.997925 4.616557 5.528316 5.915555 5.449094 48 H 2.664475 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902215 4.150439 0.000000 34 H 4.417800 5.331271 5.207679 0.000000 35 H 2.797024 7.017851 4.409609 3.507371 0.000000 36 H 7.756323 9.310249 8.046193 5.279217 5.197184 37 H 9.072853 9.301140 9.026137 5.700311 6.817858 38 H 10.971861 10.242455 10.818327 7.063383 8.931858 39 H 9.411388 8.364260 9.786931 4.994588 8.045872 40 H 7.099435 7.196805 7.761675 2.742003 5.591227 41 H 3.357700 5.078586 4.931250 3.150422 4.414837 42 H 3.376613 7.024999 5.155074 6.903200 5.941828 43 H 2.128704 7.013697 3.758995 6.533451 4.522014 44 H 2.962227 5.150014 2.559375 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379854 3.252109 46 H 4.351667 7.432439 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689813 3.866916 2.513064 48 H 3.200022 7.616011 5.752990 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843049 10.147159 7.398579 5.472369 42 H 10.990455 12.196716 13.897859 11.612055 9.505228 43 H 9.597238 11.068608 13.046739 11.520559 9.212953 44 H 5.528228 6.684840 8.665972 8.017264 5.815012 45 H 4.820974 5.454460 7.177315 6.353769 4.313769 46 H 5.806227 6.818422 8.372626 6.278693 3.955043 47 H 5.431148 6.955518 8.830812 7.476211 5.102141 48 H 6.719086 8.079680 9.865086 7.988485 5.618457 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321498 47 H 4.729872 6.819838 6.074910 4.773852 4.900832 48 H 3.322961 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244567281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846296507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 0.000022 -0.000024 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001160 -0.000000198 2 9 0.000001236 0.000001530 0.000000510 3 9 0.000000549 0.000000457 0.000000251 4 8 -0.000000127 -0.000000138 -0.000000061 5 7 0.000001566 -0.000000311 0.000000668 6 7 0.000001026 -0.000000814 0.000000783 7 7 0.000002120 -0.000000392 0.000001321 8 7 -0.000000563 0.000000200 -0.000000383 9 7 -0.000002349 -0.000003066 -0.000000977 10 6 0.000001633 -0.000001304 0.000000831 11 6 0.000001819 0.000000045 0.000000973 12 6 0.000000848 0.000000200 0.000000427 13 6 0.000000420 0.000000285 0.000000099 14 6 -0.000000189 0.000000969 -0.000000120 15 6 -0.000000557 0.000001240 -0.000000419 16 6 -0.000000130 0.000000634 -0.000000236 17 6 -0.000000784 0.000000476 -0.000000386 18 6 -0.000000782 0.000000026 -0.000000473 19 6 -0.000002050 -0.000002518 -0.000000884 20 6 -0.000001096 -0.000000701 -0.000000464 21 6 -0.000001234 -0.000000899 -0.000000525 22 6 -0.000001462 -0.000001561 -0.000000668 23 6 -0.000001761 -0.000001933 -0.000000792 24 6 -0.000001554 -0.000001761 -0.000000598 25 6 -0.000001343 -0.000001044 -0.000000661 26 6 0.000000609 0.000000741 0.000000320 27 6 0.000000475 0.000000466 0.000000125 28 6 0.000000766 0.000000637 0.000000421 29 6 0.000001110 0.000001303 0.000000474 30 6 0.000001311 0.000001582 0.000000481 31 6 0.000001011 0.000001244 0.000000538 32 1 0.000001701 -0.000001572 0.000001059 33 1 0.000001919 0.000000506 0.000001014 34 1 -0.000000290 -0.000000257 -0.000000093 35 1 0.000000281 0.000001434 0.000000005 36 1 -0.000000741 0.000000555 -0.000000452 37 1 -0.000001013 -0.000000608 -0.000000505 38 1 -0.000001588 -0.000001679 -0.000000710 39 1 -0.000001835 -0.000002007 -0.000000797 40 1 -0.000001259 -0.000000908 -0.000000616 41 1 0.000000104 0.000000013 0.000000029 42 1 0.000001329 0.000001476 0.000000569 43 1 0.000001657 0.000001963 0.000000705 44 1 0.000001002 0.000000649 0.000000507 45 1 0.000000589 -0.000000102 0.000000366 46 1 -0.000000862 0.000000745 -0.000000526 47 1 -0.000000843 0.000001589 -0.000000601 48 1 -0.000000419 0.000001451 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003066 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000050 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.59D-11 DEPred=-2.17D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.23109191D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40035 0.59965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94021 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 -0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A73 2.07431 0.00000 -0.00000 0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 0.00000 2.13874 A75 2.06380 -0.00000 -0.00000 0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A77 2.12196 -0.00000 -0.00000 0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 0.00000 2.07746 A79 2.12292 -0.00000 -0.00000 0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A82 2.05654 -0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 -0.00000 0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 -0.00001 0.00000 -0.00001 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 -0.00000 -0.00000 -0.00000 -3.11531 D5 1.20136 0.00000 -0.00001 0.00000 -0.00001 1.20135 D6 -0.89671 -0.00000 -0.00001 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0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.090968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090850 6.694013 2 9 0 -1.723573 11.016843 3.033700 3 9 0 2.311090 9.211229 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081527 11.278826 4.989413 6 7 0 2.355149 11.067808 5.378250 7 7 0 2.183449 13.004710 4.225260 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564418 4.011009 12.041779 10 6 0 2.971839 12.129531 4.897519 11 6 0 1.001219 12.430689 4.301014 12 6 0 0.044775 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309443 4.388234 15 6 0 -1.246127 7.079328 3.480130 16 6 0 -1.420543 7.885671 5.816485 17 6 0 -2.169505 7.369011 8.064576 18 6 0 -0.874056 7.026977 7.792590 19 6 0 2.813718 4.524062 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191053 6.311979 10.084735 22 6 0 0.701831 5.700202 10.942722 23 6 0 1.886969 5.155119 10.439303 24 6 0 2.162977 5.231871 9.071950 25 6 0 1.260667 5.843317 8.221573 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193195 1.985003 28 6 0 1.305868 9.653689 0.684414 29 6 0 0.399081 10.549146 0.148835 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719156 10.539118 2.255741 32 1 0 4.028196 12.281058 5.043842 33 1 0 0.073634 12.798906 3.895184 34 1 0 1.028594 7.882519 5.322467 35 1 0 -2.084131 8.959720 4.117377 36 1 0 -2.727614 7.220871 8.972584 37 1 0 -1.093640 6.747475 10.489827 38 1 0 0.493907 5.647087 12.001430 39 1 0 3.079457 4.810927 8.684746 40 1 0 1.467140 5.898095 7.163145 41 1 0 1.944561 8.498207 2.371687 42 1 0 0.505972 10.884641 -0.871750 43 1 0 -1.366774 11.708196 0.598867 44 1 0 -0.910056 10.827568 5.197703 45 1 0 0.190132 9.913121 6.237514 46 1 0 -0.388013 6.452608 3.714426 47 1 0 -2.155305 6.497319 3.620379 48 1 0 -1.183255 7.378026 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378452 3.429583 5.616913 3.004803 0.000000 6 N 6.182108 4.704837 5.771499 3.121707 1.348271 7 N 7.489346 4.542714 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577363 13.255323 9.032117 10.426973 10 C 7.350250 5.172890 5.813054 4.229628 2.074951 11 C 6.307643 3.321075 5.597255 4.117204 1.344296 12 C 3.965837 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006192 5.942431 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465564 12.345007 8.002624 9.420417 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614027 10.868140 6.119339 7.228508 22 C 6.061819 9.833712 11.685739 6.999555 8.167441 23 C 6.750437 10.111319 11.288062 6.793366 8.237099 24 C 6.282527 9.221260 9.986536 5.628548 7.375791 25 C 4.970173 7.911074 9.025912 4.496455 6.326428 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389520 31 C 5.518318 1.357313 4.053500 3.666056 3.355979 32 H 8.263888 6.222682 6.220188 4.910165 3.112923 33 H 6.232692 2.673547 5.807745 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063910 6.844136 37 H 4.413466 8.614996 11.380548 6.625197 7.451110 38 H 6.757563 10.685114 12.732582 8.021479 9.012777 39 H 7.105233 9.670409 9.842988 5.803604 7.712387 40 H 4.909901 7.309894 8.015214 3.633676 5.816018 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700218 2.319600 6.396021 3.345315 2.052662 45 H 3.617028 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804097 5.416707 2.555040 5.203606 47 H 3.541515 4.577847 6.407301 3.897240 5.934151 48 H 4.647021 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780765 11.995487 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830605 0.000000 11 C 2.202501 1.316399 5.756768 11.720941 2.080831 12 C 2.435732 3.585620 3.288213 9.919182 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957206 6.459513 1.300712 8.866631 6.176395 17 C 6.431947 8.090097 2.300827 7.744171 7.689358 18 C 5.708337 7.603123 1.376160 6.844832 7.014870 19 C 8.852876 11.076980 6.466732 1.158931 9.957792 20 C 6.183377 8.269088 2.455417 5.378752 7.478786 21 C 7.159054 9.206756 3.726275 4.819549 8.411600 22 C 7.906200 10.033709 4.865291 3.500815 9.112282 23 C 7.797008 10.015902 5.071484 2.586650 8.973891 24 C 6.909306 9.160123 4.230315 3.503487 8.102953 25 C 6.047948 8.252732 2.851618 4.822717 7.313954 26 C 3.660010 4.168027 4.416993 11.331582 4.287133 27 C 4.040343 4.525595 5.179528 11.554463 4.492810 28 C 5.013264 4.953491 6.521648 12.881406 5.162897 29 C 5.607317 5.082422 7.185223 13.935879 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287571 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855704 10.843428 1.077154 33 H 3.225135 2.145373 6.092409 12.481174 3.138843 34 H 3.450931 5.364177 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317967 8.950331 3.339809 7.701483 8.554815 37 H 7.529120 9.441245 4.069137 5.620882 8.761767 38 H 8.758707 10.837803 5.823074 3.479429 9.931151 39 H 7.113796 9.371655 4.865504 3.484928 8.241154 40 H 5.540789 7.723228 2.495556 5.635667 6.799116 41 H 3.976286 4.878665 4.934906 10.782836 4.541106 42 H 6.520391 5.769586 8.253938 14.945238 6.396461 43 H 6.091412 5.237915 7.413481 14.645940 6.122050 44 H 3.279005 3.905812 3.767052 10.645552 4.105402 45 H 2.599795 4.192899 2.687520 8.939252 3.800784 46 H 5.620793 7.057152 2.928843 9.535613 6.701922 47 H 6.657603 7.844540 3.443108 10.479359 7.722727 48 H 5.898798 6.796931 4.135813 11.232180 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477734 17 C 7.059637 4.642825 4.775277 3.903996 4.685477 18 C 6.701333 4.261538 4.243359 3.657516 4.328798 19 C 10.728984 8.843294 8.894508 8.885684 9.193780 20 C 7.539327 5.241582 5.256565 4.914256 5.440704 21 C 8.503620 6.289255 6.503711 6.129128 6.732222 22 C 9.460517 7.365746 7.566233 7.320385 7.834974 23 C 9.560181 7.552852 7.595949 7.511334 7.870765 24 C 8.714040 6.707587 6.562471 6.562979 6.804671 25 C 7.670174 5.508673 5.308909 5.204923 5.503910 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929058 5.585208 5.825826 4.937391 5.690509 37 H 8.659606 6.449469 6.798046 6.300346 7.019205 38 H 10.274776 8.229363 8.528027 8.252157 8.814283 39 H 9.033103 7.165567 6.900366 7.033041 7.137531 40 H 7.147284 5.020237 4.586414 4.572749 4.724588 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699385 9.051039 31 C 4.495734 6.774634 6.558646 11.440326 7.717162 32 H 7.043093 8.465491 7.693703 10.053675 7.990196 33 H 5.483049 7.204114 7.028730 11.452363 8.019249 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755352 4.025091 2.674280 4.583379 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946313 10.596233 43 H 6.468239 8.672353 8.596873 13.568337 9.808872 44 H 3.049302 4.665489 4.602089 9.545809 5.747068 45 H 2.623374 3.921548 3.446823 7.860626 4.308936 46 H 2.745622 4.789292 4.146994 8.477259 5.020543 47 H 2.700052 4.528901 4.396531 9.376487 5.559691 48 H 3.427317 5.715038 5.377688 10.154606 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015264 7.911962 6.700155 27 C 8.711420 9.628438 9.393110 8.173883 7.079437 28 C 10.088302 11.010350 10.757911 9.520392 8.445694 29 C 10.817761 11.836888 11.713371 10.535973 9.383829 30 C 10.270430 11.383241 11.420368 10.341299 9.107800 31 C 8.912954 10.044798 10.136568 9.106826 7.846107 32 H 8.879334 9.442942 9.191020 8.330410 7.694264 33 H 8.969995 10.022675 10.224536 9.403418 8.276889 34 H 5.160749 6.037926 5.861529 4.729840 3.552044 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296478 9.101420 8.733039 7.457224 6.460442 42 H 11.892840 12.903430 12.754390 11.557536 10.424635 43 H 10.976482 12.139623 12.262292 11.233657 9.970250 44 H 6.692577 7.867230 8.214279 7.467606 6.220818 45 H 5.283431 6.336364 6.570606 5.817237 4.652509 46 H 6.374904 7.348615 7.216854 6.058120 4.837743 47 H 6.758738 7.900338 8.039851 7.068844 5.767805 48 H 7.786845 8.873842 8.856175 7.736184 6.466002 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329213 33 H 3.348083 4.237515 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309229 9.146106 10.504754 11.118320 10.448020 38 H 10.029814 10.650170 12.032746 12.826659 12.324540 39 H 8.139318 8.219533 9.518575 10.628892 10.573994 40 H 5.883809 6.142766 7.490291 8.483724 8.304188 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310289 8.046207 5.279226 5.197183 37 H 9.072871 9.301210 9.026165 5.700335 6.817861 38 H 10.971871 10.242500 10.818334 7.063398 8.931859 39 H 9.411362 8.364158 9.786862 4.994561 8.045868 40 H 7.099409 7.196713 7.761612 2.741963 5.591224 41 H 3.357700 5.078574 4.931270 3.150424 4.414838 42 H 3.376614 7.024975 5.155093 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365633 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513065 48 H 3.200021 7.616004 5.753000 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279474 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843073 10.147179 7.398563 5.472347 42 H 10.990459 12.196735 13.897873 11.612038 9.505210 43 H 9.597245 11.068624 13.046747 11.520535 9.212930 44 H 5.528246 6.684867 8.665979 8.017209 5.814957 45 H 4.821002 5.454499 7.177329 6.353702 4.313697 46 H 5.806220 6.818425 8.372639 6.278737 3.955090 47 H 5.431130 6.955504 8.830812 7.476261 5.102193 48 H 6.719076 8.079680 9.865095 7.988519 5.618490 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245727303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847456548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000007 -0.000013 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3097 1481. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 0.000001175 -0.000000260 2 9 0.000001239 0.000001525 0.000000521 3 9 0.000000561 0.000000446 0.000000237 4 8 -0.000000057 -0.000000152 -0.000000017 5 7 0.000001176 -0.000000155 0.000000646 6 7 0.000001217 -0.000000935 0.000000764 7 7 0.000002002 -0.000000563 0.000001149 8 7 -0.000000587 0.000000092 -0.000000312 9 7 -0.000002295 -0.000003107 -0.000000940 10 6 0.000001707 -0.000001041 0.000000988 11 6 0.000001846 -0.000000013 0.000000972 12 6 0.000000788 0.000000155 0.000000427 13 6 0.000000333 0.000000481 0.000000133 14 6 -0.000000046 0.000000977 -0.000000102 15 6 -0.000000572 0.000001193 -0.000000431 16 6 -0.000000369 0.000000757 -0.000000270 17 6 -0.000000570 0.000000502 -0.000000392 18 6 -0.000000797 -0.000000044 -0.000000332 19 6 -0.000002105 -0.000002523 -0.000000915 20 6 -0.000001102 -0.000000662 -0.000000586 21 6 -0.000001177 -0.000000888 -0.000000570 22 6 -0.000001496 -0.000001505 -0.000000659 23 6 -0.000001750 -0.000001917 -0.000000759 24 6 -0.000001667 -0.000001712 -0.000000751 25 6 -0.000001340 -0.000001108 -0.000000577 26 6 0.000000581 0.000000740 0.000000253 27 6 0.000000421 0.000000459 0.000000226 28 6 0.000000678 0.000000758 0.000000297 29 6 0.000001132 0.000001264 0.000000510 30 6 0.000001318 0.000001520 0.000000598 31 6 0.000001107 0.000001225 0.000000427 32 1 0.000001737 -0.000001582 0.000001076 33 1 0.000002060 0.000000478 0.000001053 34 1 -0.000000280 -0.000000285 -0.000000127 35 1 0.000000261 0.000001417 0.000000013 36 1 -0.000000739 0.000000536 -0.000000444 37 1 -0.000001019 -0.000000563 -0.000000485 38 1 -0.000001572 -0.000001661 -0.000000707 39 1 -0.000001833 -0.000002045 -0.000000789 40 1 -0.000001267 -0.000000941 -0.000000595 41 1 0.000000129 0.000000014 0.000000064 42 1 0.000001336 0.000001463 0.000000590 43 1 0.000001651 0.000001958 0.000000704 44 1 0.000001097 0.000000620 0.000000517 45 1 0.000000603 -0.000000115 0.000000323 46 1 -0.000000876 0.000000756 -0.000000537 47 1 -0.000000847 0.000001582 -0.000000597 48 1 -0.000000396 0.000001425 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 9.09D-13 DEPred=-3.09D-11 R=-2.94D-02 Trust test=-2.94D-02 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.04148801D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71502 0.28498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.943048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090858 6.694015 2 9 0 -1.723576 11.016839 3.033697 3 9 0 2.311095 9.211232 -0.086304 4 8 0 1.182472 8.320959 4.470135 5 7 0 1.081522 11.278830 4.989414 6 7 0 2.355143 11.067816 5.378255 7 7 0 2.183443 13.004715 4.225260 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564414 4.010996 12.041775 10 6 0 2.971833 12.129539 4.897523 11 6 0 1.001214 12.430691 4.301012 12 6 0 0.044771 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246121 7.079326 3.480131 16 6 0 -1.420541 7.885672 5.816485 17 6 0 -2.169501 7.369018 8.064579 18 6 0 -0.874054 7.026979 7.792591 19 6 0 2.813715 4.524053 11.323205 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191045 6.311990 10.084737 22 6 0 0.701838 5.700211 10.942723 23 6 0 1.886967 5.155113 10.439301 24 6 0 2.162969 5.231853 9.071946 25 6 0 1.260661 5.843302 8.221570 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216699 9.193198 1.985004 28 6 0 1.305872 9.653690 0.684415 29 6 0 0.399082 10.549144 0.148834 30 6 0 -0.633365 11.001695 0.958253 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028189 12.281070 5.043850 33 1 0 0.073629 12.798905 3.895178 34 1 0 1.028595 7.882522 5.322469 35 1 0 -2.084130 8.959717 4.117375 36 1 0 -2.727609 7.220881 8.972588 37 1 0 -1.093626 6.747499 10.489831 38 1 0 0.493919 5.647105 12.001432 39 1 0 3.079443 4.810897 8.684740 40 1 0 1.467128 5.898071 7.163140 41 1 0 1.944566 8.498211 2.371690 42 1 0 0.505974 10.884639 -0.871750 43 1 0 -1.366776 11.708190 0.598864 44 1 0 -0.910060 10.827568 5.197701 45 1 0 0.190127 9.913124 6.237514 46 1 0 -0.388006 6.452608 3.714430 47 1 0 -2.155298 6.497315 3.620379 48 1 0 -1.183248 7.378022 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831680 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378443 3.429584 5.616914 3.004802 0.000000 6 N 6.182099 4.704838 5.771503 3.121708 1.348271 7 N 7.489338 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810611 4.514178 9 N 9.329668 12.577367 13.255322 9.032118 10.426982 10 C 7.350241 5.172892 5.813056 4.229628 2.074952 11 C 6.307635 3.321076 5.597253 4.117202 1.344296 12 C 3.965829 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230186 9.481897 5.006190 5.942425 18 C 2.538971 6.267994 8.774572 4.116114 5.455301 19 C 8.173560 11.465567 12.345006 8.002625 9.420425 20 C 3.976234 7.543412 9.508921 4.793166 6.229244 21 C 4.690851 8.614024 10.868136 6.119334 7.228501 22 C 6.061819 9.833711 11.685735 6.999552 8.167438 23 C 6.750437 10.111322 11.288061 6.793366 8.237106 24 C 6.282527 9.221267 9.986538 5.628553 7.375807 25 C 4.970172 7.911080 9.025914 4.496460 6.326443 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942609 30 C 6.820055 2.344409 3.600930 4.776706 4.389521 31 C 5.518315 1.357313 4.053500 3.666055 3.355980 32 H 8.263879 6.222684 6.220192 4.910165 3.112923 33 H 6.232685 2.673547 5.807740 4.648882 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119537 10.555262 6.063908 6.844129 37 H 4.413466 8.614990 11.380542 6.625189 7.451095 38 H 6.757563 10.685111 12.732576 8.021473 9.012769 39 H 7.105233 9.670419 9.842993 5.803613 7.712410 40 H 4.909899 7.309903 8.015220 3.633689 5.816042 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498987 2.583733 5.963711 5.902533 43 H 7.251839 2.556107 4.497887 5.740971 5.045339 44 H 3.700209 2.319600 6.396021 3.345315 2.052662 45 H 3.617019 3.891644 6.706849 2.577473 2.053653 46 H 4.227988 4.804098 5.416708 2.555040 5.203606 47 H 3.541522 4.577847 6.407301 3.897240 5.934151 48 H 4.647025 3.727068 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780774 11.995498 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830615 0.000000 11 C 2.202501 1.316399 5.756771 11.720951 2.080831 12 C 2.435732 3.585620 3.288216 9.919189 3.463119 13 C 3.210725 4.413598 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288714 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176394 17 C 6.431939 8.090090 2.300827 7.744171 7.689350 18 C 5.708335 7.603121 1.376160 6.844832 7.014868 19 C 8.852884 11.076990 6.466732 1.158931 9.957801 20 C 6.183378 8.269090 2.455416 5.378752 7.478787 21 C 7.159045 9.206749 3.726275 4.819549 8.411590 22 C 7.906194 10.033705 4.865290 3.500815 9.112276 23 C 7.797014 10.015910 5.071484 2.586650 8.973898 24 C 6.909323 9.160140 4.230316 3.503487 8.102971 25 C 6.047964 8.252748 2.851618 4.822717 7.313970 26 C 3.660013 4.168026 4.416994 11.331584 4.287134 27 C 4.040347 4.525594 5.179528 11.554463 4.492812 28 C 5.013268 4.953491 6.521647 12.881406 5.162900 29 C 5.607320 5.082422 7.185223 13.935880 5.627321 30 C 5.335913 4.756030 6.661275 13.759930 5.457777 31 C 4.413723 4.287571 5.338181 12.519258 4.809560 32 H 2.093536 2.144024 6.855706 10.843439 1.077154 33 H 3.225135 2.145373 6.092412 12.481184 3.138843 34 H 3.450933 5.364177 1.995170 8.158932 4.689766 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317957 8.950323 3.339809 7.701482 8.554806 37 H 7.529100 9.441228 4.069136 5.620882 8.761747 38 H 8.758695 10.837793 5.823073 3.479429 9.931139 39 H 7.113823 9.371682 4.865505 3.484928 8.241183 40 H 5.540817 7.723253 2.495557 5.635667 6.799143 41 H 3.976289 4.878663 4.934906 10.782836 4.541107 42 H 6.520395 5.769587 8.253938 14.945239 6.396464 43 H 6.091416 5.237917 7.413481 14.645943 6.122053 44 H 3.279005 3.905812 3.767055 10.645559 4.105402 45 H 2.599794 4.192899 2.687523 8.939260 3.800783 46 H 5.620794 7.057152 2.928839 9.535605 6.701923 47 H 6.657604 7.844540 3.443105 10.479351 7.722727 48 H 5.898800 6.796931 4.135810 11.232174 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059632 4.642820 4.775275 3.903996 4.685479 18 C 6.701333 4.261537 4.243359 3.657515 4.328797 19 C 10.728993 8.843301 8.894510 8.885684 9.193774 20 C 7.539330 5.241585 5.256565 4.914256 5.440701 21 C 8.503614 6.289250 6.503707 6.129127 6.732221 22 C 9.460514 7.365744 7.566231 7.320384 7.834971 23 C 9.560188 7.552857 7.595951 7.511333 7.870760 24 C 8.714056 6.707599 6.562477 6.562979 6.804663 25 C 7.670188 5.508684 5.308915 5.204923 5.503903 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571109 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929052 5.585202 5.825824 4.937391 5.690512 37 H 8.659591 6.449457 6.798039 6.300343 7.019206 38 H 10.274768 8.229357 8.528022 8.252155 8.814282 39 H 9.033126 7.165584 6.900375 7.033042 7.137522 40 H 7.147306 5.020256 4.586425 4.572750 4.724578 41 H 4.480691 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699387 9.051040 31 C 4.495733 6.774632 6.558645 11.440328 7.717163 32 H 7.043092 8.465483 7.693701 10.053684 7.990197 33 H 5.483048 7.204110 7.028730 11.452372 8.019252 34 H 2.498465 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158813 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284529 9.832547 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568339 9.808873 44 H 3.049301 4.665485 4.602089 9.545816 5.747070 45 H 2.623372 3.921541 3.446822 7.860633 4.308939 46 H 2.745621 4.789293 4.146992 8.477252 5.020539 47 H 2.700052 4.528905 4.396531 9.376480 5.559688 48 H 3.427317 5.715040 5.377687 10.154600 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055095 9.015265 7.911967 6.700160 27 C 8.711416 9.628435 9.393110 8.173887 7.079441 28 C 10.088298 11.010347 10.757911 9.520396 8.445697 29 C 10.817758 11.836885 11.713372 10.535977 9.383833 30 C 10.270427 11.383239 11.420370 10.341304 9.107805 31 C 8.912951 10.044796 10.136570 9.106831 7.846112 32 H 8.879323 9.442935 9.191027 8.330430 7.694281 33 H 8.969991 10.022674 10.224543 9.403432 8.276902 34 H 5.160745 6.037923 5.861530 4.729845 3.552050 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101417 8.733039 7.457227 6.460446 42 H 11.892836 12.903427 12.754391 11.557539 10.424639 43 H 10.976479 12.139621 12.262294 11.233662 9.970255 44 H 6.692574 7.867229 8.214285 7.467618 6.220829 45 H 5.283425 6.336362 6.570612 5.817251 4.652523 46 H 6.374902 7.348611 7.216847 6.058110 4.837733 47 H 6.758739 7.900337 8.039845 7.068834 5.767795 48 H 7.786844 8.873840 8.856170 7.736177 6.465996 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176482 5.772244 6.334916 6.329217 33 H 3.348080 4.237510 4.660450 4.382059 3.515015 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235668 8.262803 9.533170 9.935399 9.105491 37 H 8.309222 9.146099 10.504747 11.118314 10.448014 38 H 10.029809 10.650165 12.032741 12.826654 12.324536 39 H 8.139326 8.219539 9.518581 10.628899 10.574001 40 H 5.883818 6.142774 7.490298 8.483731 8.304196 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331267 5.207680 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756328 9.310279 8.046202 5.279224 5.197183 37 H 9.072864 9.301188 9.026153 5.700327 6.817860 38 H 10.971867 10.242485 10.818329 7.063393 8.931858 39 H 9.411371 8.364190 9.786883 4.994569 8.045869 40 H 7.099417 7.196742 7.761631 2.741976 5.591225 41 H 3.357700 5.078576 4.931266 3.150424 4.414838 42 H 3.376614 7.024980 5.155089 6.903201 5.941829 43 H 2.128704 7.013682 3.759004 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665052 3.718580 2.379849 3.252111 46 H 4.351665 7.432436 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279478 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843066 10.147173 7.398569 5.472355 42 H 10.990458 12.196728 13.897868 11.612045 9.505217 43 H 9.597242 11.068618 13.046743 11.520543 9.212938 44 H 5.528241 6.684856 8.665974 8.017225 5.814973 45 H 4.820994 5.454485 7.177323 6.353722 4.313719 46 H 5.806222 6.818425 8.372636 6.278725 3.955077 47 H 5.431135 6.955510 8.830813 7.476247 5.102178 48 H 6.719079 8.079681 9.865093 7.988510 5.618481 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729873 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245558996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847288237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000000 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2488 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000001166 -0.000000243 2 9 0.000001227 0.000001535 0.000000533 3 9 0.000000537 0.000000453 0.000000252 4 8 -0.000000055 -0.000000151 -0.000000021 5 7 0.000001283 -0.000000217 0.000000705 6 7 0.000001177 -0.000000903 0.000000690 7 7 0.000002078 -0.000000516 0.000001181 8 7 -0.000000577 0.000000132 -0.000000325 9 7 -0.000002302 -0.000003088 -0.000000945 10 6 0.000001660 -0.000001098 0.000000990 11 6 0.000001828 -0.000000014 0.000000974 12 6 0.000000803 0.000000180 0.000000432 13 6 0.000000342 0.000000430 0.000000147 14 6 -0.000000052 0.000000979 -0.000000114 15 6 -0.000000566 0.000001200 -0.000000420 16 6 -0.000000301 0.000000709 -0.000000220 17 6 -0.000000632 0.000000497 -0.000000393 18 6 -0.000000792 -0.000000019 -0.000000417 19 6 -0.000002217 -0.000002454 -0.000001024 20 6 -0.000001103 -0.000000673 -0.000000549 21 6 -0.000001184 -0.000000917 -0.000000508 22 6 -0.000001404 -0.000001568 -0.000000708 23 6 -0.000001699 -0.000001945 -0.000000722 24 6 -0.000001655 -0.000001715 -0.000000599 25 6 -0.000001286 -0.000001113 -0.000000603 26 6 0.000000619 0.000000712 0.000000274 27 6 0.000000454 0.000000443 0.000000186 28 6 0.000000703 0.000000725 0.000000320 29 6 0.000001147 0.000001262 0.000000499 30 6 0.000001321 0.000001544 0.000000550 31 6 0.000001051 0.000001261 0.000000448 32 1 0.000001729 -0.000001580 0.000001064 33 1 0.000002008 0.000000501 0.000001036 34 1 -0.000000287 -0.000000276 -0.000000128 35 1 0.000000250 0.000001435 0.000000004 36 1 -0.000000743 0.000000535 -0.000000441 37 1 -0.000001035 -0.000000586 -0.000000498 38 1 -0.000001594 -0.000001672 -0.000000731 39 1 -0.000001846 -0.000002005 -0.000000795 40 1 -0.000001265 -0.000000915 -0.000000599 41 1 0.000000112 0.000000019 0.000000057 42 1 0.000001334 0.000001467 0.000000588 43 1 0.000001651 0.000001964 0.000000709 44 1 0.000001064 0.000000630 0.000000511 45 1 0.000000599 -0.000000122 0.000000330 46 1 -0.000000875 0.000000758 -0.000000535 47 1 -0.000000852 0.000001580 -0.000000596 48 1 -0.000000399 0.000001432 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003088 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000029 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.82D-11 DEPred=-3.94D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.74577018D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 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0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.295208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900808 8.090825 6.694004 2 9 0 -1.723563 11.016856 3.033713 3 9 0 2.311072 9.211220 -0.086317 4 8 0 1.182465 8.320940 4.470124 5 7 0 1.081545 11.278812 4.989411 6 7 0 2.355169 11.067782 5.378230 7 7 0 2.183470 13.004696 4.225260 8 7 0 -0.474356 7.323296 6.509529 9 7 0 3.564429 4.011048 12.041793 10 6 0 2.971862 12.129504 4.897501 11 6 0 1.001236 12.430683 4.301023 12 6 0 0.044788 10.309813 5.235369 13 6 0 0.064245 9.133168 4.230339 14 6 0 -1.252296 8.309448 4.388236 15 6 0 -1.246146 7.079336 3.480126 16 6 0 -1.420547 7.885670 5.816485 17 6 0 -2.169517 7.368985 8.064568 18 6 0 -0.874062 7.026970 7.792589 19 6 0 2.813725 4.524094 11.323219 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191080 6.311940 10.084730 22 6 0 0.701809 5.700174 10.942720 23 6 0 1.886973 5.155140 10.439310 24 6 0 2.163004 5.231930 9.071965 25 6 0 1.260690 5.843367 8.221584 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216687 9.193188 1.984996 28 6 0 1.305858 9.653686 0.684409 29 6 0 0.399075 10.549151 0.148837 30 6 0 -0.633363 11.001709 0.958263 31 6 0 -0.719152 10.539126 2.255747 32 1 0 4.028222 12.281023 5.043812 33 1 0 0.073649 12.798910 3.895209 34 1 0 1.028591 7.882510 5.322462 35 1 0 -2.084133 8.959732 4.117385 36 1 0 -2.727630 7.220836 8.972572 37 1 0 -1.093689 6.747397 10.489816 38 1 0 0.493866 5.647028 12.001422 39 1 0 3.079504 4.811024 8.684768 40 1 0 1.467181 5.898173 7.163162 41 1 0 1.944548 8.498192 2.371675 42 1 0 0.505965 10.884650 -0.871747 43 1 0 -1.366768 11.708214 0.598881 44 1 0 -0.910039 10.827566 5.197712 45 1 0 0.190148 9.913110 6.237514 46 1 0 -0.388035 6.452610 3.714413 47 1 0 -2.155328 6.497333 3.620377 48 1 0 -1.183280 7.378039 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831697 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378480 3.429578 5.616911 3.004805 0.000000 6 N 6.182139 4.704829 5.771485 3.121704 1.348271 7 N 7.489373 4.542708 5.744253 4.795784 2.185598 8 N 2.551627 5.223428 7.404597 2.810609 4.514166 9 N 9.329668 12.577349 13.255329 9.032114 10.426946 10 C 7.350280 5.172882 5.813043 4.229629 2.074951 11 C 6.307669 3.321071 5.597264 4.117211 1.344296 12 C 3.965863 2.911059 5.887554 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790718 2.436164 3.824310 15 C 3.753669 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942453 18 C 2.538971 6.267994 8.774576 4.116119 5.455306 19 C 8.173561 11.465551 12.345012 8.002622 9.420393 20 C 3.976234 7.543406 9.508927 4.793168 6.229236 21 C 4.690851 8.614034 10.868155 6.119355 7.228531 22 C 6.061819 9.833714 11.685754 6.999567 8.167454 23 C 6.750438 10.111308 11.288068 6.793365 8.237080 24 C 6.282529 9.221240 9.986531 5.628532 7.375743 25 C 4.970175 7.911054 9.025906 4.496437 6.326382 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351671 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068765 1.341734 4.015355 4.606994 29 C 7.731224 3.612043 2.345440 4.924647 4.942603 30 C 6.820065 2.344409 3.600930 4.776706 4.389515 31 C 5.518326 1.357313 4.053500 3.666055 3.355974 32 H 8.263919 6.222672 6.220170 4.910164 3.112923 33 H 6.232713 2.673548 5.807764 4.648894 2.126930 34 H 4.167098 4.757820 5.715341 0.970761 3.413004 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119548 10.555265 6.063919 6.844162 37 H 4.413464 8.615016 11.380572 6.625225 7.451163 38 H 6.757562 10.685123 12.732602 8.021498 9.012806 39 H 7.105235 9.670379 9.842975 5.803575 7.712314 40 H 4.909904 7.309864 8.015197 3.633636 5.815942 41 H 6.505841 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902527 43 H 7.251849 2.556107 4.497887 5.740971 5.045332 44 H 3.700244 2.319600 6.396022 3.345315 2.052662 45 H 3.617060 3.891644 6.706848 2.577473 2.053653 46 H 4.227971 4.804096 5.416702 2.555039 5.203606 47 H 3.541489 4.577848 6.407300 3.897239 5.934151 48 H 4.647006 3.727065 4.682897 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675345 0.000000 9 N 9.780739 11.995454 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830576 0.000000 11 C 2.202501 1.316399 5.756759 11.720909 2.080831 12 C 2.435731 3.585620 3.288203 9.919159 3.463119 13 C 3.210720 4.413601 2.959803 9.975280 4.228165 14 C 4.647828 5.820344 2.465273 10.012693 5.718015 15 C 5.699120 6.886754 3.135675 10.288740 6.730879 16 C 4.957210 6.459516 1.300712 8.866631 6.176400 17 C 6.431975 8.090118 2.300827 7.744172 7.689385 18 C 5.708347 7.603127 1.376160 6.844832 7.014879 19 C 8.852854 11.076951 6.466732 1.158931 9.957767 20 C 6.183377 8.269082 2.455417 5.378752 7.478785 21 C 7.159089 9.206782 3.726278 4.819548 8.411634 22 C 7.906223 10.033725 4.865293 3.500814 9.112305 23 C 7.796991 10.015880 5.071485 2.586650 8.973873 24 C 6.909252 9.160068 4.230314 3.503487 8.102896 25 C 6.047897 8.252682 2.851616 4.822717 7.313902 26 C 3.660000 4.168028 4.416992 11.331577 4.287125 27 C 4.040331 4.525599 5.179529 11.554463 4.492802 28 C 5.013250 4.953494 6.521648 12.881408 5.162886 29 C 5.607302 5.082420 7.185223 13.935877 5.627305 30 C 5.335897 4.756025 6.661273 13.759921 5.457761 31 C 4.413709 4.287567 5.338178 12.519247 4.809548 32 H 2.093536 2.144024 6.855698 10.843400 1.077154 33 H 3.225135 2.145373 6.092399 12.481141 3.138843 34 H 3.450924 5.364176 1.995169 8.158928 4.689760 35 H 5.073560 5.880969 3.315367 10.917507 6.018232 36 H 7.318001 8.950358 3.339809 7.701485 8.554849 37 H 7.529187 9.441304 4.069142 5.620880 8.761836 38 H 8.758750 10.837838 5.823077 3.479428 9.931196 39 H 7.113710 9.371571 4.865501 3.484929 8.241064 40 H 5.540700 7.723147 2.495552 5.635666 6.799027 41 H 3.976276 4.878672 4.934908 10.782841 4.541101 42 H 6.520376 5.769584 8.253938 14.945237 6.396447 43 H 6.091400 5.237908 7.413479 14.645931 6.122036 44 H 3.279006 3.905810 3.767040 10.645526 4.105402 45 H 2.599798 4.192898 2.687508 8.939226 3.800785 46 H 5.620789 7.057155 2.928859 9.535640 6.701920 47 H 6.657600 7.844541 3.443120 10.479383 7.722724 48 H 5.898793 6.796932 4.135823 11.232202 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059655 4.642842 4.775285 3.903996 4.685469 18 C 6.701335 4.261539 4.243361 3.657517 4.328802 19 C 10.728956 8.843273 8.894502 8.885687 9.193799 20 C 7.539319 5.241575 5.256563 4.914258 5.440714 21 C 8.503640 6.289270 6.503723 6.129132 6.732225 22 C 9.460526 7.365752 7.566241 7.320389 7.834981 23 C 9.560158 7.552834 7.595944 7.511336 7.870782 24 C 8.713990 6.707548 6.562453 6.562980 6.804695 25 C 7.670127 5.508634 5.308890 5.204922 5.503933 26 C 3.274633 2.526941 1.516902 2.515737 3.005705 27 C 3.986449 3.631132 2.524537 3.557026 3.573419 28 C 4.569946 4.767812 3.792909 4.697814 4.577775 29 C 4.598197 5.104470 4.333103 5.071075 5.083685 30 C 3.985966 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639809 7.571104 33 H 1.077356 2.827095 3.681041 4.707066 5.884528 34 H 4.661541 2.620544 1.920115 2.501499 3.035411 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585228 5.825835 4.937390 5.690499 37 H 8.659654 6.449508 6.798071 6.300352 7.019201 38 H 10.274801 8.229381 8.528041 8.252162 8.814287 39 H 9.033029 7.165510 6.900337 7.033040 7.137562 40 H 7.147211 5.020174 4.586379 4.572747 4.724621 41 H 4.480704 3.884816 2.719075 3.784436 3.663652 42 H 5.421537 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676125 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277345 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908980 8.511967 12.922797 9.527380 30 C 5.825090 8.127485 7.909772 12.699379 9.051039 31 C 4.495735 6.774640 6.558647 11.440318 7.717160 32 H 7.043098 8.465521 7.693714 10.053651 7.990198 33 H 5.483050 7.204126 7.028728 11.452333 8.019238 34 H 2.498469 4.243908 3.233198 7.104559 3.827136 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578770 9.968742 9.584199 13.946312 10.596234 43 H 6.468240 8.672358 8.596874 13.568329 9.808870 44 H 3.049303 4.665504 4.602087 9.545786 5.747058 45 H 2.623379 3.921571 3.446826 7.860601 4.308928 46 H 2.745623 4.789287 4.147002 8.477285 5.020559 47 H 2.700050 4.528886 4.396533 9.376509 5.559701 48 H 3.427317 5.715031 5.377692 10.154626 6.478372 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055107 9.015261 7.911947 6.700140 27 C 8.711434 9.628451 9.393111 8.173873 7.079426 28 C 10.088316 11.010362 10.757914 9.520384 8.445684 29 C 10.817773 11.836898 11.713370 10.535962 9.383819 30 C 10.270440 11.383248 11.420364 10.341285 9.107786 31 C 8.912964 10.044804 10.136562 9.106809 7.846091 32 H 8.879375 9.442972 9.191004 8.330352 7.694212 33 H 8.970007 10.022677 10.224511 9.403371 8.276846 34 H 5.160764 6.037937 5.861528 4.729824 3.552026 35 H 6.797327 8.060483 8.379221 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733044 7.457216 6.460434 42 H 11.892852 12.903440 12.754390 11.557526 10.424626 43 H 10.976491 12.139628 12.262286 11.233641 9.970235 44 H 6.692587 7.867231 8.214259 7.467568 6.220781 45 H 5.283448 6.336371 6.570585 5.817191 4.652463 46 H 6.374912 7.348628 7.216878 6.058153 4.837774 47 H 6.758735 7.900341 8.039871 7.068878 5.767838 48 H 7.786850 8.873852 8.856193 7.736208 6.466024 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176850 5.176467 5.772223 6.334893 6.329196 33 H 3.348096 4.237532 4.660473 4.382079 3.515031 34 H 3.182844 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235676 8.262809 9.533175 9.935405 9.105498 37 H 8.309252 9.146129 10.504777 11.118342 10.448041 38 H 10.029829 10.650188 12.032765 12.826675 12.324553 39 H 8.139293 8.219513 9.518557 10.628872 10.573970 40 H 5.883780 6.142741 7.490269 8.483702 8.304163 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774519 0.000000 33 H 2.902239 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756337 9.310327 8.046222 5.279234 5.197181 37 H 9.072892 9.301287 9.026202 5.700360 6.817865 38 H 10.971883 10.242553 10.818350 7.063415 8.931861 39 H 9.411336 8.364060 9.786795 4.994534 8.045863 40 H 7.099381 7.196620 7.761547 2.741921 5.591219 41 H 3.357700 5.078565 4.931287 3.150426 4.414838 42 H 3.376614 7.024955 5.155110 6.903202 5.941830 43 H 2.128704 7.013661 3.759015 6.533450 4.522017 44 H 2.962227 5.150014 2.559366 3.528060 2.456503 45 H 4.131972 4.665056 3.718576 2.379841 3.252112 46 H 4.351662 7.432430 6.365639 2.576288 3.053653 47 H 4.501212 8.585658 6.689824 3.866930 2.513065 48 H 3.200019 7.615998 5.753007 3.671873 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279461 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843098 10.147199 7.398546 5.472324 42 H 10.990463 12.196756 13.897889 11.612020 9.505190 43 H 9.597250 11.068644 13.046758 11.520510 9.212906 44 H 5.528264 6.684899 8.665991 8.017156 5.814902 45 H 4.821028 5.454544 7.177349 6.353638 4.313624 46 H 5.806213 6.818425 8.372648 6.278778 3.955135 47 H 5.431111 6.955487 8.830808 7.476306 5.102243 48 H 6.719066 8.079679 9.865100 7.988550 5.618520 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380576 6.440115 6.187555 4.648968 4.321504 47 H 4.729871 6.819839 6.074912 4.773850 4.900837 48 H 3.322965 5.107477 4.707066 4.427743 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246287381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848016643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000016 0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 0.000001156 -0.000000241 2 9 0.000001237 0.000001522 0.000000525 3 9 0.000000513 0.000000462 0.000000262 4 8 0.000000024 -0.000000132 0.000000028 5 7 0.000001067 -0.000000248 0.000000800 6 7 0.000001217 -0.000000937 0.000000594 7 7 0.000002188 -0.000000685 0.000001061 8 7 -0.000000555 0.000000048 -0.000000413 9 7 -0.000002356 -0.000003039 -0.000001012 10 6 0.000001645 -0.000000815 0.000001095 11 6 0.000001853 -0.000000086 0.000001018 12 6 0.000000883 0.000000225 0.000000393 13 6 0.000000226 0.000000472 0.000000163 14 6 0.000000044 0.000001016 -0.000000109 15 6 -0.000000615 0.000001187 -0.000000398 16 6 -0.000000481 0.000000764 -0.000000190 17 6 -0.000000674 0.000000572 -0.000000378 18 6 -0.000000785 -0.000000022 -0.000000406 19 6 -0.000001993 -0.000002656 -0.000000792 20 6 -0.000001107 -0.000000675 -0.000000488 21 6 -0.000001202 -0.000000877 -0.000000536 22 6 -0.000001581 -0.000001445 -0.000000699 23 6 -0.000001704 -0.000001926 -0.000000711 24 6 -0.000001692 -0.000001693 -0.000000819 25 6 -0.000001282 -0.000001142 -0.000000652 26 6 0.000000671 0.000000671 0.000000217 27 6 0.000000434 0.000000417 0.000000268 28 6 0.000000742 0.000000738 0.000000232 29 6 0.000001157 0.000001254 0.000000493 30 6 0.000001276 0.000001533 0.000000633 31 6 0.000001022 0.000001321 0.000000408 32 1 0.000001730 -0.000001593 0.000001077 33 1 0.000002018 0.000000529 0.000001021 34 1 -0.000000286 -0.000000306 -0.000000158 35 1 0.000000242 0.000001415 0.000000007 36 1 -0.000000722 0.000000517 -0.000000440 37 1 -0.000001001 -0.000000553 -0.000000496 38 1 -0.000001572 -0.000001662 -0.000000666 39 1 -0.000001798 -0.000002064 -0.000000799 40 1 -0.000001275 -0.000000942 -0.000000602 41 1 0.000000116 0.000000037 0.000000084 42 1 0.000001347 0.000001466 0.000000574 43 1 0.000001646 0.000001960 0.000000708 44 1 0.000001063 0.000000627 0.000000511 45 1 0.000000606 -0.000000159 0.000000326 46 1 -0.000000867 0.000000754 -0.000000542 47 1 -0.000000837 0.000001586 -0.000000596 48 1 -0.000000375 0.000001409 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003039 RMS 0.000001037 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 0.000000040 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.77D-11 DEPred=-1.30D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.66469823D-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= 1.67554875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94021 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00001 -0.00001 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20134 0.00000 0.00000 0.00002 0.00002 1.20136 D6 -0.89673 0.00000 0.00000 0.00002 0.00002 -0.89671 D7 -2.97704 0.00000 0.00000 0.00002 0.00002 -2.97701 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37885 -0.00000 0.00000 -0.00002 -0.00002 -1.37887 D15 2.76645 -0.00000 0.00000 -0.00002 -0.00002 2.76643 D16 0.71756 -0.00000 0.00000 -0.00002 -0.00002 0.71754 D17 1.67710 -0.00000 0.00000 -0.00002 -0.00002 1.67708 D18 -0.46079 -0.00000 0.00000 -0.00002 -0.00002 -0.46081 D19 -2.50967 -0.00000 0.00000 -0.00002 -0.00002 -2.50970 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D25 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 -3.14092 -0.00000 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-0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.806519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090881 6.694024 2 9 0 -1.723583 11.016831 3.033687 3 9 0 2.311105 9.211233 -0.086297 4 8 0 1.182477 8.320973 4.470144 5 7 0 1.081510 11.278842 4.989415 6 7 0 2.355128 11.067838 5.378271 7 7 0 2.183431 13.004724 4.225254 8 7 0 -0.474353 7.323284 6.509525 9 7 0 3.564406 4.010962 12.041762 10 6 0 2.971817 12.129560 4.897536 11 6 0 1.001204 12.430696 4.301000 12 6 0 0.044762 10.309832 5.235364 13 6 0 0.064245 9.133181 4.230343 14 6 0 -1.252285 8.309441 4.388235 15 6 0 -1.246106 7.079321 3.480138 16 6 0 -1.420538 7.885676 5.816487 17 6 0 -2.169491 7.369040 8.064587 18 6 0 -0.874049 7.026986 7.792594 19 6 0 2.813708 4.524026 11.323195 20 6 0 0.071484 6.388577 8.713488 21 6 0 -0.191031 6.312007 10.084740 22 6 0 0.701849 5.700219 10.942723 23 6 0 1.886964 5.155096 10.439294 24 6 0 2.162954 5.231818 9.071936 25 6 0 1.260649 5.843276 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216704 9.193201 1.985009 28 6 0 1.305878 9.653689 0.684418 29 6 0 0.399085 10.549135 0.148831 30 6 0 -0.633367 11.001684 0.958246 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028171 12.281097 5.043873 33 1 0 0.073622 12.798901 3.895152 34 1 0 1.028596 7.882531 5.322474 35 1 0 -2.084129 8.959710 4.117370 36 1 0 -2.727596 7.220911 8.972599 37 1 0 -1.093599 6.747537 10.489839 38 1 0 0.493940 5.647127 12.001435 39 1 0 3.079417 4.810843 8.684725 40 1 0 1.467106 5.898031 7.163131 41 1 0 1.944574 8.498221 2.371700 42 1 0 0.505977 10.884626 -0.871754 43 1 0 -1.366781 11.708174 0.598852 44 1 0 -0.910072 10.827573 5.197693 45 1 0 0.190115 9.913136 6.237514 46 1 0 -0.387990 6.452608 3.714443 47 1 0 -2.155282 6.497306 3.620384 48 1 0 -1.183230 7.378012 2.435294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378423 3.429588 5.616917 3.004800 0.000000 6 N 6.182076 4.704845 5.771518 3.121710 1.348271 7 N 7.489318 4.542720 5.744245 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514186 9 N 9.329667 12.577378 13.255315 9.032119 10.427006 10 C 7.350219 5.172899 5.813068 4.229626 2.074952 11 C 6.307618 3.321078 5.597245 4.117195 1.344296 12 C 3.965811 2.911061 5.887555 2.415681 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790717 2.436166 3.824311 15 C 3.753701 3.991402 5.469758 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230183 9.481894 5.006185 5.942411 18 C 2.538971 6.267996 8.774569 4.116112 5.455300 19 C 8.173560 11.465578 12.344999 8.002627 9.420447 20 C 3.976234 7.543417 9.508916 4.793165 6.229251 21 C 4.690852 8.614025 10.868126 6.119326 7.228495 22 C 6.061820 9.833714 11.685726 6.999545 8.167438 23 C 6.750436 10.111331 11.288056 6.793367 8.237124 24 C 6.282526 9.221280 9.986537 5.628562 7.375839 25 C 4.970172 7.911092 9.025914 4.496470 6.326472 26 C 5.198961 2.365698 3.614112 2.345787 2.878115 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500248 4.068766 1.341734 4.015355 4.607001 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820051 2.344409 3.600930 4.776706 4.389526 31 C 5.518309 1.357313 4.053500 3.666056 3.355984 32 H 8.263855 6.222692 6.220210 4.910165 3.112924 33 H 6.232673 2.673545 5.807722 4.648872 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413012 35 H 2.839178 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063902 6.844111 37 H 4.413467 8.614985 11.380529 6.625175 7.451073 38 H 6.757564 10.685113 12.732564 8.021464 9.012761 39 H 7.105232 9.670436 9.842995 5.803627 7.712455 40 H 4.909898 7.309919 8.015225 3.633709 5.816085 41 H 6.505835 4.498556 2.585436 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902538 43 H 7.251834 2.556107 4.497887 5.740971 5.045344 44 H 3.700191 2.319600 6.396021 3.345315 2.052662 45 H 3.616996 3.891644 6.706851 2.577472 2.053652 46 H 4.227998 4.804099 5.416710 2.555041 5.203606 47 H 3.541541 4.577847 6.407300 3.897241 5.934151 48 H 4.647036 3.727071 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675362 0.000000 9 N 9.780795 11.995526 7.608463 0.000000 10 C 1.318584 1.356256 6.129835 10.830639 0.000000 11 C 2.202500 1.316399 5.756779 11.720978 2.080831 12 C 2.435732 3.585620 3.288226 9.919209 3.463119 13 C 3.210730 4.413595 2.959811 9.975296 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135651 10.288696 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431919 8.090077 2.300827 7.744171 7.689331 18 C 5.708329 7.603121 1.376160 6.844831 7.014863 19 C 8.852903 11.077014 6.466732 1.158931 9.957822 20 C 6.183380 8.269097 2.455416 5.378751 7.478790 21 C 7.159029 9.206742 3.726274 4.819549 8.411576 22 C 7.906186 10.033706 4.865289 3.500815 9.112269 23 C 7.797028 10.015930 5.071484 2.586650 8.973914 24 C 6.909357 9.160175 4.230316 3.503487 8.103006 25 C 6.047995 8.252778 2.851619 4.822716 7.314001 26 C 3.660022 4.168025 4.416995 11.331588 4.287141 27 C 4.040359 4.525590 5.179527 11.554462 4.492821 28 C 5.013282 4.953489 6.521646 12.881404 5.162912 29 C 5.607335 5.082424 7.185223 13.935881 5.627335 30 C 5.335926 4.756034 6.661276 13.759935 5.457790 31 C 4.413733 4.287574 5.338184 12.519265 4.809570 32 H 2.093536 2.144024 6.855710 10.843462 1.077154 33 H 3.225135 2.145373 6.092421 12.481214 3.138842 34 H 3.450939 5.364177 1.995170 8.158934 4.689769 35 H 5.073567 5.880973 3.315369 10.917510 6.018239 36 H 7.317932 8.950305 3.339809 7.701481 8.554781 37 H 7.529067 9.441204 4.069134 5.620882 8.761714 38 H 8.758677 10.837785 5.823072 3.479429 9.931122 39 H 7.113875 9.371732 4.865505 3.484928 8.241237 40 H 5.540867 7.723297 2.495558 5.635666 6.799192 41 H 3.976300 4.878656 4.934904 10.782831 4.541112 42 H 6.520410 5.769589 8.253937 14.945238 6.396479 43 H 6.091427 5.237923 7.413483 14.645950 6.122066 44 H 3.279004 3.905814 3.767066 10.645582 4.105402 45 H 2.599791 4.192900 2.687534 8.939284 3.800782 46 H 5.620798 7.057149 2.928825 9.535581 6.701925 47 H 6.657607 7.844538 3.443094 10.479329 7.722729 48 H 5.898805 6.796929 4.135802 11.232154 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059622 4.642809 4.775270 3.903996 4.685483 18 C 6.701334 4.261539 4.243358 3.657514 4.328792 19 C 10.729018 8.843319 8.894516 8.885681 9.193757 20 C 7.539339 5.241593 5.256567 4.914254 5.440691 21 C 8.503612 6.289248 6.503703 6.129124 6.732215 22 C 9.460519 7.365747 7.566229 7.320382 7.834962 23 C 9.560209 7.552873 7.595956 7.511331 7.870745 24 C 8.714089 6.707626 6.562487 6.562978 6.804643 25 C 7.670217 5.508710 5.308926 5.204921 5.503884 26 C 3.274620 2.526942 1.516902 2.515737 3.005707 27 C 3.986430 3.631133 2.524537 3.557026 3.573421 28 C 4.569929 4.767814 3.792909 4.697814 4.577777 29 C 4.598187 5.104472 4.333103 5.071074 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707059 5.884515 34 H 4.661541 2.620554 1.920117 2.501494 3.035395 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929039 5.585188 5.825818 4.937392 5.690518 37 H 8.659574 6.449443 6.798029 6.300341 7.019206 38 H 10.274766 8.229355 8.528017 8.252153 8.814275 39 H 9.033171 7.165619 6.900391 7.033040 7.137498 40 H 7.147347 5.020292 4.586443 4.572749 4.724554 41 H 4.480682 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151423 5.412401 6.114781 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453682 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277354 6.743692 27 C 4.831655 7.194105 6.541543 10.561881 7.379016 28 C 6.074318 8.471405 7.885291 11.906744 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127476 7.909770 12.699391 9.051041 31 C 4.495733 6.774629 6.558646 11.440334 7.717165 32 H 7.043088 8.465462 7.693693 10.053704 7.990197 33 H 5.483048 7.204105 7.028736 11.452399 8.019265 34 H 2.498463 4.243892 3.233189 7.104564 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755352 4.025087 2.674280 4.583379 2.142896 41 H 4.854457 7.114039 6.284525 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468237 8.672349 8.596873 13.568346 9.808875 44 H 3.049301 4.665476 4.602094 9.545837 5.747082 45 H 2.623369 3.921526 3.446822 7.860655 4.308949 46 H 2.745620 4.789295 4.146984 8.477228 5.020524 47 H 2.700053 4.528914 4.396527 9.376459 5.559677 48 H 3.427317 5.715044 5.377683 10.154582 6.478349 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055093 9.015268 7.911975 6.700167 27 C 8.711408 9.628429 9.393108 8.173890 7.079444 28 C 10.088291 11.010340 10.757909 9.520398 8.445700 29 C 10.817753 11.836881 11.713372 10.535981 9.383837 30 C 10.270424 11.383238 11.420373 10.341312 9.107812 31 C 8.912949 10.044796 10.136575 9.106841 7.846121 32 H 8.879304 9.442923 9.191041 8.330466 7.694312 33 H 8.969996 10.022684 10.224567 9.403464 8.276931 34 H 5.160737 6.037917 5.861531 4.729853 3.552059 35 H 6.797326 8.060483 8.379224 7.515492 6.143622 36 H 2.914982 4.237332 5.264309 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733034 7.457227 6.460448 42 H 11.892831 12.903423 12.754390 11.557543 10.424642 43 H 10.976478 12.139622 12.262300 11.233671 9.970263 44 H 6.692576 7.867236 8.214304 7.467645 6.220854 45 H 5.283422 6.336366 6.570632 5.817283 4.652554 46 H 6.374891 7.348596 7.216825 6.058083 4.837708 47 H 6.758736 7.900329 8.039827 7.068808 5.767771 48 H 7.786838 8.873830 8.856154 7.736156 6.465977 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176872 5.176494 5.772261 6.334934 6.329232 33 H 3.348067 4.237494 4.660432 4.382042 3.515002 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309212 9.146087 10.504736 11.118305 10.448007 38 H 10.029804 10.650155 12.032732 12.826648 12.324533 39 H 8.139339 8.219547 9.518587 10.628907 10.574013 40 H 5.883832 6.142784 7.490305 8.483740 8.304207 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721986 5.487678 5.324558 47 H 3.997924 4.616556 5.528315 5.915555 5.449094 48 H 2.664475 3.042590 3.799991 4.217541 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902215 4.150439 0.000000 34 H 4.417800 5.331271 5.207678 0.000000 35 H 2.797024 7.017851 4.409609 3.507370 0.000000 36 H 7.756324 9.310251 8.046195 5.279217 5.197184 37 H 9.072857 9.301149 9.026146 5.700314 6.817860 38 H 10.971864 10.242461 10.818334 7.063385 8.931859 39 H 9.411385 8.364248 9.786924 4.994584 8.045871 40 H 7.099431 7.196793 7.761667 2.741997 5.591226 41 H 3.357700 5.078586 4.931249 3.150422 4.414837 42 H 3.376614 7.025000 5.155073 6.903200 5.941828 43 H 2.128704 7.013698 3.758995 6.533451 4.522015 44 H 2.962227 5.150014 2.559375 3.528069 2.456505 45 H 4.131973 4.665050 3.718584 2.379854 3.252109 46 H 4.351667 7.432438 6.365624 2.576269 3.053654 47 H 4.501211 8.585665 6.689813 3.866916 2.513064 48 H 3.200022 7.616011 5.752990 3.671855 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693499 2.452774 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843052 10.147161 7.398575 5.472364 42 H 10.990455 12.196719 13.897861 11.612051 9.505224 43 H 9.597239 11.068612 13.046742 11.520555 9.212949 44 H 5.528229 6.684847 8.665977 8.017260 5.815006 45 H 4.820976 5.454467 7.177320 6.353763 4.313762 46 H 5.806226 6.818420 8.372624 6.278694 3.955045 47 H 5.431147 6.955515 8.830809 7.476214 5.102145 48 H 6.719085 8.079679 9.865085 7.988486 5.618458 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380583 6.440122 6.187561 4.648970 4.321498 47 H 4.729872 6.819838 6.074910 4.773852 4.900831 48 H 3.322961 5.107478 4.707070 4.427746 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244643128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846372349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 0.000024 -0.000028 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3019 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2373 2201. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 0.000001160 -0.000000219 2 9 0.000001258 0.000001525 0.000000497 3 9 0.000000576 0.000000447 0.000000231 4 8 -0.000000145 -0.000000142 -0.000000067 5 7 0.000001561 -0.000000238 0.000000616 6 7 0.000001035 -0.000000848 0.000000827 7 7 0.000002028 -0.000000384 0.000001337 8 7 -0.000000562 0.000000207 -0.000000365 9 7 -0.000002307 -0.000003100 -0.000000934 10 6 0.000001669 -0.000001320 0.000000810 11 6 0.000001821 0.000000055 0.000000957 12 6 0.000000823 0.000000176 0.000000436 13 6 0.000000430 0.000000294 0.000000068 14 6 -0.000000203 0.000000967 -0.000000104 15 6 -0.000000558 0.000001243 -0.000000425 16 6 -0.000000166 0.000000654 -0.000000286 17 6 -0.000000739 0.000000462 -0.000000408 18 6 -0.000000795 -0.000000002 -0.000000379 19 6 -0.000002155 -0.000002437 -0.000000987 20 6 -0.000001088 -0.000000693 -0.000000512 21 6 -0.000001226 -0.000000901 -0.000000531 22 6 -0.000001394 -0.000001596 -0.000000674 23 6 -0.000001747 -0.000001946 -0.000000785 24 6 -0.000001571 -0.000001763 -0.000000540 25 6 -0.000001348 -0.000001047 -0.000000633 26 6 0.000000564 0.000000784 0.000000306 27 6 0.000000452 0.000000484 0.000000139 28 6 0.000000732 0.000000656 0.000000438 29 6 0.000001097 0.000001314 0.000000482 30 6 0.000001324 0.000001564 0.000000504 31 6 0.000001045 0.000001201 0.000000535 32 1 0.000001713 -0.000001569 0.000001062 33 1 0.000001964 0.000000480 0.000001038 34 1 -0.000000280 -0.000000261 -0.000000078 35 1 0.000000293 0.000001426 0.000000010 36 1 -0.000000739 0.000000556 -0.000000446 37 1 -0.000001024 -0.000000603 -0.000000503 38 1 -0.000001593 -0.000001671 -0.000000725 39 1 -0.000001855 -0.000002000 -0.000000800 40 1 -0.000001262 -0.000000909 -0.000000614 41 1 0.000000113 0.000000004 0.000000025 42 1 0.000001327 0.000001474 0.000000573 43 1 0.000001662 0.000001959 0.000000703 44 1 0.000001016 0.000000644 0.000000509 45 1 0.000000592 -0.000000088 0.000000368 46 1 -0.000000862 0.000000743 -0.000000526 47 1 -0.000000839 0.000001589 -0.000000603 48 1 -0.000000421 0.000001452 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000050 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -7.73D-12 DEPred=-2.81D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.94499367D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43985 0.56015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.105644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090848 6.694012 2 9 0 -1.723572 11.016845 3.033702 3 9 0 2.311087 9.211227 -0.086308 4 8 0 1.182470 8.320953 4.470132 5 7 0 1.081530 11.278824 4.989413 6 7 0 2.355152 11.067805 5.378247 7 7 0 2.183452 13.004708 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564420 4.011013 12.041780 10 6 0 2.971842 12.129527 4.897516 11 6 0 1.001222 12.430688 4.301015 12 6 0 0.044777 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246129 7.079329 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169506 7.369008 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813719 4.524066 11.323209 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191058 6.311972 10.084734 22 6 0 0.701827 5.700196 10.942721 23 6 0 1.886969 5.155122 10.439303 24 6 0 2.162982 5.231881 9.071952 25 6 0 1.260671 5.843326 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684413 29 6 0 0.399080 10.549146 0.148835 30 6 0 -0.633364 11.001699 0.958257 31 6 0 -0.719155 10.539119 2.255742 32 1 0 4.028200 12.281054 5.043838 33 1 0 0.073636 12.798906 3.895187 34 1 0 1.028593 7.882518 5.322467 35 1 0 -2.084131 8.959722 4.117378 36 1 0 -2.727616 7.220868 8.972583 37 1 0 -1.093648 6.747461 10.489826 38 1 0 0.493900 5.647076 12.001428 39 1 0 3.079465 4.810943 8.684749 40 1 0 1.467147 5.898109 7.163148 41 1 0 1.944560 8.498205 2.371686 42 1 0 0.505971 10.884641 -0.871749 43 1 0 -1.366773 11.708198 0.598869 44 1 0 -0.910053 10.827568 5.197704 45 1 0 0.190134 9.913120 6.237514 46 1 0 -0.388016 6.452608 3.714426 47 1 0 -2.155308 6.497321 3.620379 48 1 0 -1.183258 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378455 3.429582 5.616913 3.004803 0.000000 6 N 6.182112 4.704835 5.771498 3.121706 1.348271 7 N 7.489349 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514174 9 N 9.329668 12.577361 13.255322 9.032116 10.426969 10 C 7.350253 5.172889 5.813052 4.229628 2.074952 11 C 6.307646 3.321074 5.597256 4.117205 1.344296 12 C 3.965840 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199994 7.108103 2.962738 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942434 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173560 11.465562 12.345006 8.002623 9.420414 20 C 3.976234 7.543410 9.508922 4.793166 6.229241 21 C 4.690851 8.614029 10.868142 6.119341 7.228513 22 C 6.061819 9.833713 11.685741 6.999557 8.167444 23 C 6.750437 10.111317 11.288063 6.793365 8.237097 24 C 6.282528 9.221257 9.986534 5.628545 7.375784 25 C 4.970174 7.911070 9.025910 4.496451 6.326421 26 C 5.198969 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606996 29 C 7.731220 3.612043 2.345440 4.924647 4.942607 30 C 6.820059 2.344409 3.600930 4.776706 4.389520 31 C 5.518319 1.357313 4.053500 3.666055 3.355978 32 H 8.263891 6.222680 6.220186 4.910165 3.112923 33 H 6.232695 2.673547 5.807747 4.648885 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555263 6.063911 6.844139 37 H 4.413466 8.615000 11.380552 6.625202 7.451120 38 H 6.757563 10.685117 12.732585 8.021482 9.012783 39 H 7.105234 9.670404 9.842984 5.803598 7.712376 40 H 4.909901 7.309889 8.015210 3.633669 5.816006 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251842 2.556107 4.497887 5.740971 5.045337 44 H 3.700221 2.319600 6.396022 3.345315 2.052662 45 H 3.617032 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416706 2.555040 5.203606 47 H 3.541512 4.577847 6.407301 3.897240 5.934151 48 H 4.647019 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675352 0.000000 9 N 9.780761 11.995483 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830601 0.000000 11 C 2.202501 1.316399 5.756767 11.720937 2.080831 12 C 2.435732 3.585620 3.288212 9.919179 3.463119 13 C 3.210724 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288722 6.730882 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431950 8.090099 2.300827 7.744171 7.689361 18 C 5.708339 7.603123 1.376160 6.844832 7.014872 19 C 8.852873 11.076976 6.466732 1.158931 9.957789 20 C 6.183377 8.269087 2.455417 5.378752 7.478787 21 C 7.159061 9.206762 3.726276 4.819549 8.411606 22 C 7.906205 10.033713 4.865291 3.500815 9.112287 23 C 7.797006 10.015900 5.071484 2.586650 8.973889 24 C 6.909298 9.160114 4.230315 3.503487 8.102944 25 C 6.047940 8.252724 2.851617 4.822716 7.313946 26 C 3.660009 4.168026 4.416993 11.331581 4.287132 27 C 4.040342 4.525595 5.179528 11.554462 4.492810 28 C 5.013263 4.953491 6.521647 12.881405 5.162896 29 C 5.607315 5.082421 7.185223 13.935878 5.627316 30 C 5.335908 4.756028 6.661274 13.759926 5.457772 31 C 4.413719 4.287570 5.338180 12.519254 4.809557 32 H 2.093536 2.144024 6.855703 10.843424 1.077154 33 H 3.225135 2.145373 6.092408 12.481170 3.138843 34 H 3.450930 5.364177 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317971 8.950334 3.339809 7.701483 8.554819 37 H 7.529132 9.441256 4.069138 5.620881 8.761779 38 H 8.758715 10.837811 5.823075 3.479428 9.931160 39 H 7.113782 9.371642 4.865503 3.484928 8.241140 40 H 5.540774 7.723214 2.495555 5.635666 6.799101 41 H 3.976285 4.878665 4.934906 10.782836 4.541105 42 H 6.520389 5.769586 8.253938 14.945237 6.396459 43 H 6.091411 5.237914 7.413481 14.645939 6.122048 44 H 3.279005 3.905812 3.767051 10.645548 4.105402 45 H 2.599796 4.192899 2.687519 8.939249 3.800784 46 H 5.620792 7.057153 2.928844 9.535615 6.701922 47 H 6.657603 7.844540 3.443109 10.479361 7.722726 48 H 5.898798 6.796931 4.135814 11.232182 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059640 4.642827 4.775278 3.903996 4.685476 18 C 6.701334 4.261538 4.243359 3.657516 4.328798 19 C 10.728981 8.843291 8.894507 8.885684 9.193781 20 C 7.539326 5.241582 5.256564 4.914256 5.440705 21 C 8.503625 6.289258 6.503713 6.129129 6.732222 22 C 9.460520 7.365748 7.566234 7.320386 7.834974 23 C 9.560178 7.552850 7.595949 7.511334 7.870767 24 C 8.714033 6.707581 6.562468 6.562979 6.804673 25 C 7.670166 5.508666 5.308906 5.204922 5.503912 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577777 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929061 5.585210 5.825827 4.937391 5.690508 37 H 8.659615 6.449477 6.798051 6.300347 7.019204 38 H 10.274782 8.229367 8.528029 8.252157 8.814282 39 H 9.033091 7.165557 6.900361 7.033040 7.137534 40 H 7.147272 5.020226 4.586408 4.572748 4.724592 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044308 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792105 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140598 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922797 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051039 31 C 4.495734 6.774635 6.558646 11.440324 7.717162 32 H 7.043094 8.465495 7.693705 10.053672 7.990197 33 H 5.483049 7.204116 7.028730 11.452359 8.019248 34 H 2.498466 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635704 2.665087 3.396883 39 H 6.158813 5.871968 4.619209 2.667281 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568335 9.808872 44 H 3.049302 4.665491 4.602089 9.545806 5.747067 45 H 2.623375 3.921551 3.446823 7.860623 4.308935 46 H 2.745622 4.789291 4.146995 8.477261 5.020544 47 H 2.700052 4.528899 4.396531 9.376489 5.559692 48 H 3.427317 5.715037 5.377688 10.154607 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055099 9.015264 7.911959 6.700152 27 C 8.711422 9.628440 9.393109 8.173881 7.079434 28 C 10.088304 11.010352 10.757911 9.520390 8.445691 29 C 10.817763 11.836890 11.713371 10.535971 9.383827 30 C 10.270432 11.383242 11.420367 10.341296 9.107798 31 C 8.912956 10.044799 10.136567 9.106823 7.846104 32 H 8.879342 9.442948 9.191019 8.330401 7.694256 33 H 8.969999 10.022677 10.224533 9.403411 8.276882 34 H 5.160752 6.037928 5.861529 4.729837 3.552041 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101422 8.733039 7.457221 6.460440 42 H 11.892842 12.903432 12.754390 11.557534 10.424633 43 H 10.976484 12.139624 12.262291 11.233654 9.970247 44 H 6.692580 7.867231 8.214276 7.467600 6.220812 45 H 5.283434 6.336366 6.570603 5.817231 4.652502 46 H 6.374904 7.348615 7.216856 6.058123 4.837746 47 H 6.758737 7.900337 8.039853 7.068848 5.767809 48 H 7.786845 8.873843 8.856176 7.736186 6.466004 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176477 5.772238 6.334909 6.329210 33 H 3.348084 4.237517 4.660456 4.382064 3.515019 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235671 8.262805 9.533171 9.935401 9.105493 37 H 8.309233 9.146110 10.504758 11.118325 10.448025 38 H 10.029817 10.650173 12.032749 12.826662 12.324543 39 H 8.139313 8.219528 9.518571 10.628888 10.573989 40 H 5.883804 6.142761 7.490286 8.483720 8.304183 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310294 8.046209 5.279227 5.197183 37 H 9.072875 9.301224 9.026173 5.700339 6.817863 38 H 10.971873 10.242510 10.818339 7.063401 8.931860 39 H 9.411357 8.364143 9.786852 4.994556 8.045867 40 H 7.099403 7.196698 7.761601 2.741955 5.591222 41 H 3.357700 5.078573 4.931272 3.150424 4.414837 42 H 3.376614 7.024972 5.155095 6.903201 5.941829 43 H 2.128704 7.013676 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365633 2.576280 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200021 7.616003 5.753001 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843077 10.147181 7.398559 5.472342 42 H 10.990460 12.196739 13.897875 11.612034 9.505206 43 H 9.597245 11.068628 13.046749 11.520530 9.212925 44 H 5.528248 6.684873 8.665982 8.017201 5.814948 45 H 4.821005 5.454507 7.177333 6.353692 4.313685 46 H 5.806219 6.818424 8.372638 6.278742 3.955096 47 H 5.431128 6.955501 8.830810 7.476267 5.102200 48 H 6.719075 8.079680 9.865094 7.988522 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246070285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847799524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000008 -0.000014 0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2369 2172. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 0.000001199 -0.000000252 2 9 0.000001216 0.000001536 0.000000537 3 9 0.000000538 0.000000456 0.000000256 4 8 -0.000000061 -0.000000159 -0.000000012 5 7 0.000001235 -0.000000210 0.000000682 6 7 0.000001194 -0.000000895 0.000000744 7 7 0.000002058 -0.000000527 0.000001147 8 7 -0.000000617 0.000000074 -0.000000218 9 7 -0.000002295 -0.000003110 -0.000000941 10 6 0.000001685 -0.000001089 0.000001003 11 6 0.000001806 -0.000000017 0.000000961 12 6 0.000000789 0.000000166 0.000000437 13 6 0.000000353 0.000000471 0.000000163 14 6 -0.000000036 0.000000970 -0.000000137 15 6 -0.000000559 0.000001186 -0.000000433 16 6 -0.000000284 0.000000717 -0.000000210 17 6 -0.000000514 0.000000482 -0.000000385 18 6 -0.000000762 -0.000000025 -0.000000438 19 6 -0.000002076 -0.000002540 -0.000000887 20 6 -0.000001114 -0.000000658 -0.000000591 21 6 -0.000001179 -0.000000879 -0.000000602 22 6 -0.000001523 -0.000001490 -0.000000652 23 6 -0.000001753 -0.000001916 -0.000000762 24 6 -0.000001674 -0.000001703 -0.000000789 25 6 -0.000001371 -0.000001094 -0.000000585 26 6 0.000000596 0.000000715 0.000000278 27 6 0.000000451 0.000000454 0.000000187 28 6 0.000000674 0.000000764 0.000000289 29 6 0.000001150 0.000001248 0.000000520 30 6 0.000001339 0.000001523 0.000000552 31 6 0.000001085 0.000001243 0.000000419 32 1 0.000001734 -0.000001577 0.000001072 33 1 0.000002038 0.000000488 0.000001040 34 1 -0.000000288 -0.000000276 -0.000000137 35 1 0.000000240 0.000001437 0.000000005 36 1 -0.000000743 0.000000539 -0.000000446 37 1 -0.000001014 -0.000000567 -0.000000485 38 1 -0.000001572 -0.000001662 -0.000000699 39 1 -0.000001828 -0.000002050 -0.000000790 40 1 -0.000001270 -0.000000945 -0.000000568 41 1 0.000000122 0.000000017 0.000000066 42 1 0.000001331 0.000001462 0.000000601 43 1 0.000001645 0.000001960 0.000000706 44 1 0.000001086 0.000000624 0.000000515 45 1 0.000000600 -0.000000113 0.000000311 46 1 -0.000000879 0.000000762 -0.000000535 47 1 -0.000000856 0.000001580 -0.000000594 48 1 -0.000000397 0.000001430 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000023 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 7.28D-12 DEPred=-3.11D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.22908323D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69186 0.30814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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-0.00000 3.14074 D97 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.909122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090856 6.694015 2 9 0 -1.723575 11.016841 3.033698 3 9 0 2.311093 9.211230 -0.086305 4 8 0 1.182472 8.320958 4.470135 5 7 0 1.081524 11.278829 4.989414 6 7 0 2.355145 11.067814 5.378254 7 7 0 2.183445 13.004713 4.225259 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564415 4.010999 12.041775 10 6 0 2.971835 12.129537 4.897522 11 6 0 1.001216 12.430691 4.301012 12 6 0 0.044772 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252289 8.309443 4.388234 15 6 0 -1.246122 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169502 7.369016 8.064578 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813715 4.524055 11.323205 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191048 6.311985 10.084736 22 6 0 0.701835 5.700207 10.942722 23 6 0 1.886967 5.155115 10.439301 24 6 0 2.162972 5.231860 9.071947 25 6 0 1.260663 5.843308 8.221571 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985004 28 6 0 1.305870 9.653689 0.684415 29 6 0 0.399082 10.549144 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539117 2.255739 32 1 0 4.028191 12.281066 5.043848 33 1 0 0.073631 12.798905 3.895179 34 1 0 1.028594 7.882522 5.322469 35 1 0 -2.084130 8.959718 4.117376 36 1 0 -2.727610 7.220879 8.972587 37 1 0 -1.093631 6.747489 10.489830 38 1 0 0.493914 5.647097 12.001431 39 1 0 3.079448 4.810909 8.684742 40 1 0 1.467132 5.898081 7.163142 41 1 0 1.944564 8.498210 2.371689 42 1 0 0.505973 10.884638 -0.871750 43 1 0 -1.366775 11.708191 0.598864 44 1 0 -0.910059 10.827568 5.197701 45 1 0 0.190128 9.913124 6.237514 46 1 0 -0.388008 6.452608 3.714430 47 1 0 -2.155300 6.497316 3.620379 48 1 0 -1.183250 7.378023 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831682 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378446 3.429584 5.616914 3.004802 0.000000 6 N 6.182102 4.704838 5.771503 3.121707 1.348271 7 N 7.489340 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810611 4.514177 9 N 9.329667 12.577366 13.255321 9.032117 10.426979 10 C 7.350244 5.172892 5.813056 4.229627 2.074952 11 C 6.307638 3.321076 5.597253 4.117202 1.344296 12 C 3.965832 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753688 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481897 5.006191 5.942427 18 C 2.538971 6.267994 8.774572 4.116114 5.455302 19 C 8.173560 11.465566 12.345005 8.002625 9.420423 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614026 10.868137 6.119336 7.228505 22 C 6.061819 9.833712 11.685736 6.999553 8.167440 23 C 6.750437 10.111321 11.288061 6.793366 8.237104 24 C 6.282527 9.221264 9.986536 5.628551 7.375801 25 C 4.970173 7.911077 9.025913 4.496458 6.326438 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942609 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518316 1.357313 4.053500 3.666055 3.355980 32 H 8.263881 6.222684 6.220191 4.910165 3.112923 33 H 6.232688 2.673547 5.807741 4.648882 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063909 6.844131 37 H 4.413466 8.614993 11.380544 6.625193 7.451102 38 H 6.757563 10.685113 12.732578 8.021475 9.012773 39 H 7.105233 9.670415 9.842990 5.803609 7.712402 40 H 4.909900 7.309900 8.015217 3.633684 5.816033 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902533 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700212 2.319600 6.396021 3.345315 2.052662 45 H 3.617022 3.891644 6.706849 2.577473 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541520 4.577847 6.407301 3.897240 5.934151 48 H 4.647024 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780771 11.995495 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830612 0.000000 11 C 2.202501 1.316399 5.756770 11.720948 2.080831 12 C 2.435732 3.585620 3.288216 9.919187 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012689 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431941 8.090092 2.300827 7.744171 7.689352 18 C 5.708336 7.603122 1.376160 6.844831 7.014869 19 C 8.852881 11.076987 6.466732 1.158931 9.957798 20 C 6.183377 8.269089 2.455417 5.378751 7.478787 21 C 7.159049 9.206752 3.726275 4.819549 8.411594 22 C 7.906197 10.033708 4.865290 3.500815 9.112279 23 C 7.797012 10.015908 5.071484 2.586650 8.973896 24 C 6.909317 9.160134 4.230316 3.503487 8.102964 25 C 6.047958 8.252742 2.851618 4.822716 7.313964 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525594 5.179528 11.554462 4.492812 28 C 5.013267 4.953491 6.521647 12.881406 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756030 6.661275 13.759929 5.457777 31 C 4.413722 4.287571 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855705 10.843435 1.077154 33 H 3.225135 2.145373 6.092411 12.481182 3.138843 34 H 3.450932 5.364177 1.995170 8.158931 4.689765 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317960 8.950325 3.339809 7.701482 8.554808 37 H 7.529108 9.441235 4.069136 5.620881 8.761755 38 H 8.758700 10.837798 5.823074 3.479429 9.931145 39 H 7.113813 9.371672 4.865504 3.484928 8.241173 40 H 5.540806 7.723243 2.495556 5.635666 6.799133 41 H 3.976289 4.878663 4.934906 10.782835 4.541107 42 H 6.520395 5.769587 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645557 4.105402 45 H 2.599795 4.192899 2.687523 8.939258 3.800783 46 H 5.620794 7.057152 2.928840 9.535606 6.701923 47 H 6.657604 7.844540 3.443105 10.479353 7.722727 48 H 5.898799 6.796931 4.135811 11.232175 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059634 4.642822 4.775276 3.903996 4.685478 18 C 6.701333 4.261538 4.243359 3.657515 4.328797 19 C 10.728991 8.843299 8.894509 8.885684 9.193775 20 C 7.539329 5.241584 5.256565 4.914256 5.440702 21 C 8.503618 6.289253 6.503709 6.129127 6.732221 22 C 9.460516 7.365745 7.566232 7.320384 7.834971 23 C 9.560186 7.552856 7.595951 7.511333 7.870761 24 C 8.714051 6.707595 6.562474 6.562979 6.804665 25 C 7.670183 5.508680 5.308913 5.204922 5.503904 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929054 5.585204 5.825825 4.937391 5.690511 37 H 8.659598 6.449463 6.798042 6.300344 7.019205 38 H 10.274773 8.229360 8.528024 8.252156 8.814281 39 H 9.033118 7.165578 6.900371 7.033041 7.137524 40 H 7.147298 5.020249 4.586420 4.572749 4.724581 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774633 6.558646 11.440327 7.717163 32 H 7.043092 8.465486 7.693701 10.053681 7.990196 33 H 5.483049 7.204112 7.028731 11.452370 8.019252 34 H 2.498466 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568338 9.808873 44 H 3.049301 4.665486 4.602090 9.545814 5.747070 45 H 2.623373 3.921544 3.446822 7.860631 4.308939 46 H 2.745621 4.789292 4.146992 8.477253 5.020539 47 H 2.700052 4.528904 4.396531 9.376481 5.559688 48 H 3.427317 5.715039 5.377687 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055097 9.015265 7.911965 6.700158 27 C 8.711417 9.628436 9.393110 8.173885 7.079439 28 C 10.088300 11.010348 10.757911 9.520394 8.445695 29 C 10.817759 11.836886 11.713371 10.535975 9.383831 30 C 10.270428 11.383240 11.420369 10.341302 9.107803 31 C 8.912953 10.044797 10.136569 9.106829 7.846110 32 H 8.879328 9.442938 9.191025 8.330423 7.694275 33 H 8.969994 10.022676 10.224542 9.403428 8.276898 34 H 5.160747 6.037924 5.861529 4.729843 3.552048 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264310 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733038 7.457225 6.460444 42 H 11.892838 12.903428 12.754390 11.557538 10.424637 43 H 10.976481 12.139622 12.262294 11.233660 9.970253 44 H 6.692576 7.867230 8.214284 7.467614 6.220826 45 H 5.283428 6.336364 6.570611 5.817247 4.652518 46 H 6.374902 7.348611 7.216848 6.058112 4.837736 47 H 6.758738 7.900336 8.039846 7.068837 5.767798 48 H 7.786844 8.873840 8.856171 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235668 8.262804 9.533170 9.935400 9.105491 37 H 8.309225 9.146101 10.504750 11.118317 10.448017 38 H 10.029811 10.650167 12.032743 12.826656 12.324538 39 H 8.139323 8.219536 9.518578 10.628896 10.573998 40 H 5.883815 6.142770 7.490294 8.483728 8.304192 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331267 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310282 8.046204 5.279224 5.197183 37 H 9.072867 9.301197 9.026160 5.700330 6.817860 38 H 10.971869 10.242491 10.818332 7.063395 8.931859 39 H 9.411367 8.364178 9.786876 4.994566 8.045868 40 H 7.099414 7.196731 7.761624 2.741970 5.591224 41 H 3.357700 5.078576 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155090 6.903201 5.941829 43 H 2.128704 7.013682 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252111 46 H 4.351665 7.432435 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279476 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843069 10.147175 7.398566 5.472352 42 H 10.990458 12.196731 13.897870 11.612042 9.505214 43 H 9.597243 11.068621 13.046745 11.520539 9.212934 44 H 5.528243 6.684861 8.665977 8.017220 5.814967 45 H 4.820997 5.454491 7.177326 6.353715 4.313711 46 H 5.806221 6.818424 8.372636 6.278728 3.955081 47 H 5.431133 6.955507 8.830812 7.476251 5.102183 48 H 6.719078 8.079680 9.865093 7.988512 5.618483 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245742295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847471534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2246 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2298 248. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001166 -0.000000233 2 9 0.000001228 0.000001535 0.000000532 3 9 0.000000534 0.000000455 0.000000254 4 8 -0.000000054 -0.000000145 -0.000000025 5 7 0.000001316 -0.000000239 0.000000714 6 7 0.000001158 -0.000000891 0.000000685 7 7 0.000002102 -0.000000512 0.000001185 8 7 -0.000000597 0.000000134 -0.000000315 9 7 -0.000002361 -0.000003049 -0.000001002 10 6 0.000001648 -0.000001105 0.000000986 11 6 0.000001818 -0.000000009 0.000000976 12 6 0.000000806 0.000000185 0.000000429 13 6 0.000000339 0.000000414 0.000000150 14 6 -0.000000057 0.000000979 -0.000000124 15 6 -0.000000565 0.000001204 -0.000000416 16 6 -0.000000267 0.000000699 -0.000000222 17 6 -0.000000633 0.000000492 -0.000000383 18 6 -0.000000778 -0.000000016 -0.000000435 19 6 -0.000001894 -0.000002674 -0.000000716 20 6 -0.000001117 -0.000000673 -0.000000526 21 6 -0.000001213 -0.000000888 -0.000000587 22 6 -0.000001612 -0.000001467 -0.000000646 23 6 -0.000001786 -0.000001887 -0.000000805 24 6 -0.000001618 -0.000001697 -0.000000825 25 6 -0.000001360 -0.000001069 -0.000000629 26 6 0.000000625 0.000000707 0.000000280 27 6 0.000000462 0.000000443 0.000000177 28 6 0.000000713 0.000000715 0.000000326 29 6 0.000001149 0.000001262 0.000000495 30 6 0.000001320 0.000001549 0.000000541 31 6 0.000001033 0.000001272 0.000000458 32 1 0.000001728 -0.000001578 0.000001063 33 1 0.000001997 0.000000505 0.000001031 34 1 -0.000000289 -0.000000278 -0.000000125 35 1 0.000000247 0.000001438 0.000000004 36 1 -0.000000740 0.000000538 -0.000000448 37 1 -0.000001016 -0.000000598 -0.000000492 38 1 -0.000001579 -0.000001689 -0.000000673 39 1 -0.000001792 -0.000002035 -0.000000789 40 1 -0.000001254 -0.000000922 -0.000000590 41 1 0.000000110 0.000000020 0.000000057 42 1 0.000001333 0.000001469 0.000000584 43 1 0.000001649 0.000001965 0.000000710 44 1 0.000001058 0.000000631 0.000000509 45 1 0.000000600 -0.000000124 0.000000335 46 1 -0.000000873 0.000000757 -0.000000535 47 1 -0.000000853 0.000001579 -0.000000596 48 1 -0.000000400 0.000001434 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001036 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 0.000000028 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 8.19D-12 DEPred=-4.91D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.69389775D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 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0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.286629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090823 6.694004 2 9 0 -1.723563 11.016857 3.033714 3 9 0 2.311071 9.211219 -0.086318 4 8 0 1.182464 8.320939 4.470123 5 7 0 1.081546 11.278811 4.989411 6 7 0 2.355171 11.067780 5.378229 7 7 0 2.183472 13.004694 4.225260 8 7 0 -0.474357 7.323297 6.509529 9 7 0 3.564431 4.011051 12.041793 10 6 0 2.971864 12.129502 4.897499 11 6 0 1.001238 12.430682 4.301024 12 6 0 0.044789 10.309812 5.235369 13 6 0 0.064244 9.133168 4.230339 14 6 0 -1.252297 8.309448 4.388236 15 6 0 -1.246148 7.079337 3.480126 16 6 0 -1.420548 7.885671 5.816485 17 6 0 -2.169518 7.368984 8.064568 18 6 0 -0.874063 7.026970 7.792589 19 6 0 2.813727 4.524096 11.323220 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191082 6.311936 10.084729 22 6 0 0.701806 5.700170 10.942719 23 6 0 1.886973 5.155142 10.439311 24 6 0 2.163007 5.231937 9.071966 25 6 0 1.260693 5.843372 8.221585 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193187 1.984996 28 6 0 1.305857 9.653685 0.684409 29 6 0 0.399074 10.549151 0.148837 30 6 0 -0.633363 11.001710 0.958264 31 6 0 -0.719152 10.539126 2.255748 32 1 0 4.028224 12.281020 5.043810 33 1 0 0.073650 12.798910 3.895210 34 1 0 1.028590 7.882509 5.322461 35 1 0 -2.084133 8.959733 4.117385 36 1 0 -2.727632 7.220833 8.972571 37 1 0 -1.093694 6.747387 10.489815 38 1 0 0.493861 5.647020 12.001421 39 1 0 3.079510 4.811035 8.684770 40 1 0 1.467185 5.898183 7.163163 41 1 0 1.944547 8.498191 2.371674 42 1 0 0.505964 10.884650 -0.871747 43 1 0 -1.366768 11.708216 0.598882 44 1 0 -0.910038 10.827566 5.197712 45 1 0 0.190149 9.913110 6.237514 46 1 0 -0.388037 6.452610 3.714413 47 1 0 -2.155330 6.497334 3.620377 48 1 0 -1.183282 7.378040 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378482 3.429578 5.616911 3.004805 0.000000 6 N 6.182141 4.704829 5.771484 3.121703 1.348271 7 N 7.489376 4.542708 5.744253 4.795784 2.185598 8 N 2.551627 5.223428 7.404597 2.810609 4.514165 9 N 9.329669 12.577349 13.255329 9.032114 10.426944 10 C 7.350282 5.172882 5.813042 4.229628 2.074951 11 C 6.307671 3.321071 5.597265 4.117212 1.344296 12 C 3.965865 2.911059 5.887554 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436164 3.824310 15 C 3.753668 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230197 9.481901 5.006199 5.942454 18 C 2.538971 6.267994 8.774577 4.116119 5.455307 19 C 8.173561 11.465551 12.345012 8.002622 9.420391 20 C 3.976234 7.543406 9.508927 4.793168 6.229236 21 C 4.690851 8.614035 10.868156 6.119356 7.228534 22 C 6.061819 9.833715 11.685755 6.999569 8.167456 23 C 6.750438 10.111308 11.288068 6.793364 8.237078 24 C 6.282529 9.221237 9.986529 5.628530 7.375738 25 C 4.970175 7.911052 9.025904 4.496434 6.326377 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351671 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068765 1.341734 4.015355 4.606994 29 C 7.731224 3.612043 2.345440 4.924647 4.942603 30 C 6.820065 2.344409 3.600930 4.776706 4.389515 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263921 6.222672 6.220169 4.910164 3.112923 33 H 6.232716 2.673549 5.807765 4.648895 2.126930 34 H 4.167098 4.757820 5.715341 0.970761 3.413004 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119549 10.555265 6.063919 6.844165 37 H 4.413464 8.615019 11.380574 6.625228 7.451169 38 H 6.757562 10.685125 12.732604 8.021500 9.012810 39 H 7.105236 9.670376 9.842972 5.803572 7.712306 40 H 4.909904 7.309860 8.015194 3.633631 5.815933 41 H 6.505841 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902527 43 H 7.251850 2.556108 4.497887 5.740971 5.045332 44 H 3.700246 2.319600 6.396022 3.345315 2.052662 45 H 3.617062 3.891644 6.706848 2.577473 2.053653 46 H 4.227970 4.804096 5.416702 2.555039 5.203606 47 H 3.541487 4.577848 6.407300 3.897239 5.934150 48 H 4.647005 3.727065 4.682897 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675344 0.000000 9 N 9.780737 11.995452 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830573 0.000000 11 C 2.202501 1.316399 5.756758 11.720907 2.080831 12 C 2.435731 3.585620 3.288202 9.919158 3.463119 13 C 3.210720 4.413601 2.959803 9.975280 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699120 6.886754 3.135676 10.288742 6.730879 16 C 4.957211 6.459517 1.300712 8.866631 6.176400 17 C 6.431977 8.090120 2.300827 7.744173 7.689387 18 C 5.708347 7.603127 1.376160 6.844833 7.014879 19 C 8.852852 11.076949 6.466733 1.158931 9.957765 20 C 6.183376 8.269082 2.455417 5.378752 7.478785 21 C 7.159092 9.206786 3.726278 4.819549 8.411638 22 C 7.906226 10.033727 4.865293 3.500815 9.112308 23 C 7.796990 10.015878 5.071485 2.586650 8.973871 24 C 6.909246 9.160062 4.230314 3.503488 8.102890 25 C 6.047892 8.252677 2.851615 4.822717 7.313896 26 C 3.659999 4.168028 4.416991 11.331577 4.287125 27 C 4.040331 4.525599 5.179529 11.554463 4.492802 28 C 5.013249 4.953494 6.521648 12.881407 5.162885 29 C 5.607302 5.082420 7.185223 13.935877 5.627304 30 C 5.335896 4.756024 6.661273 13.759920 5.457761 31 C 4.413709 4.287567 5.338178 12.519247 4.809547 32 H 2.093536 2.144024 6.855697 10.843397 1.077154 33 H 3.225135 2.145373 6.092398 12.481139 3.138843 34 H 3.450923 5.364176 1.995169 8.158928 4.689760 35 H 5.073559 5.880969 3.315367 10.917508 6.018232 36 H 7.318003 8.950360 3.339809 7.701486 8.554852 37 H 7.529194 9.441311 4.069143 5.620881 8.761844 38 H 8.758755 10.837843 5.823077 3.479429 9.931202 39 H 7.113700 9.371561 4.865501 3.484929 8.241053 40 H 5.540690 7.723137 2.495551 5.635666 6.799017 41 H 3.976276 4.878672 4.934908 10.782841 4.541100 42 H 6.520376 5.769584 8.253938 14.945237 6.396446 43 H 6.091399 5.237908 7.413479 14.645931 6.122036 44 H 3.279006 3.905810 3.767039 10.645525 4.105402 45 H 2.599799 4.192898 2.687507 8.939224 3.800785 46 H 5.620788 7.057155 2.928860 9.535642 6.701920 47 H 6.657599 7.844541 3.443121 10.479385 7.722724 48 H 5.898792 6.796932 4.135824 11.232204 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891604 2.505337 1.499263 2.477733 17 C 7.059657 4.642844 4.775286 3.903996 4.685469 18 C 6.701335 4.261540 4.243361 3.657517 4.328802 19 C 10.728954 8.843272 8.894501 8.885687 9.193800 20 C 7.539318 5.241575 5.256563 4.914258 5.440715 21 C 8.503643 6.289273 6.503724 6.129133 6.732225 22 C 9.460528 7.365754 7.566242 7.320390 7.834981 23 C 9.560156 7.552833 7.595944 7.511336 7.870784 24 C 8.713985 6.707544 6.562451 6.562980 6.804697 25 C 7.670122 5.508630 5.308888 5.204922 5.503935 26 C 3.274633 2.526941 1.516902 2.515737 3.005705 27 C 3.986449 3.631132 2.524537 3.557026 3.573419 28 C 4.569946 4.767812 3.792909 4.697814 4.577775 29 C 4.598197 5.104470 4.333103 5.071075 5.083685 30 C 3.985966 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571104 33 H 1.077356 2.827095 3.681042 4.707067 5.884528 34 H 4.661541 2.620544 1.920115 2.501499 3.035411 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929083 5.585230 5.825836 4.937390 5.690498 37 H 8.659660 6.449513 6.798074 6.300353 7.019200 38 H 10.274805 8.229384 8.528043 8.252162 8.814286 39 H 9.033021 7.165504 6.900334 7.033039 7.137565 40 H 7.147202 5.020167 4.586375 4.572746 4.724624 41 H 4.480704 3.884816 2.719075 3.784436 3.663652 42 H 5.421537 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044307 4.676125 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727870 10.277345 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908980 8.511968 12.922797 9.527380 30 C 5.825090 8.127486 7.909772 12.699379 9.051039 31 C 4.495735 6.774641 6.558647 11.440318 7.717160 32 H 7.043098 8.465523 7.693715 10.053649 7.990198 33 H 5.483051 7.204127 7.028728 11.452331 8.019237 34 H 2.498469 4.243908 3.233198 7.104558 3.827136 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724996 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578771 9.968743 9.584200 13.946312 10.596234 43 H 6.468240 8.672359 8.596874 13.568328 9.808870 44 H 3.049303 4.665506 4.602088 9.545784 5.747057 45 H 2.623380 3.921573 3.446826 7.860600 4.308927 46 H 2.745623 4.789286 4.147002 8.477287 5.020559 47 H 2.700050 4.528885 4.396533 9.376511 5.559702 48 H 3.427316 5.715030 5.377692 10.154627 6.478372 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012212 9.055108 9.015261 7.911945 6.700137 27 C 8.711435 9.628452 9.393111 8.173871 7.079424 28 C 10.088317 11.010363 10.757913 9.520382 8.445683 29 C 10.817774 11.836899 11.713370 10.535961 9.383817 30 C 10.270441 11.383249 11.420364 10.341283 9.107784 31 C 8.912965 10.044805 10.136562 9.106807 7.846089 32 H 8.879379 9.442975 9.191002 8.330345 7.694205 33 H 8.970009 10.022679 10.224509 9.403366 8.276841 34 H 5.160765 6.037938 5.861527 4.729822 3.552024 35 H 6.797328 8.060484 8.379221 7.515486 6.143617 36 H 2.914974 4.237328 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296496 9.101436 8.733044 7.457215 6.460432 42 H 11.892853 12.903441 12.754390 11.557525 10.424624 43 H 10.976492 12.139629 12.262286 11.233639 9.970233 44 H 6.692589 7.867232 8.214258 7.467564 6.220777 45 H 5.283451 6.336372 6.570583 5.817187 4.652458 46 H 6.374912 7.348628 7.216879 6.058155 4.837777 47 H 6.758734 7.900341 8.039872 7.068881 5.767841 48 H 7.786850 8.873852 8.856194 7.736210 6.466026 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176850 5.176466 5.772222 6.334892 6.329195 33 H 3.348097 4.237532 4.660474 4.382080 3.515031 34 H 3.182844 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235677 8.262810 9.533175 9.935405 9.105499 37 H 8.309255 9.146132 10.504780 11.118345 10.448044 38 H 10.029831 10.650190 12.032767 12.826677 12.324555 39 H 8.139290 8.219510 9.518554 10.628869 10.573967 40 H 5.883777 6.142737 7.490266 8.483699 8.304160 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616183 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774519 0.000000 33 H 2.902239 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756338 9.310330 8.046224 5.279235 5.197181 37 H 9.072895 9.301296 9.026208 5.700363 6.817866 38 H 10.971885 10.242559 10.818353 7.063417 8.931861 39 H 9.411333 8.364049 9.786788 4.994531 8.045863 40 H 7.099377 7.196609 7.761540 2.741916 5.591218 41 H 3.357700 5.078564 4.931288 3.150426 4.414838 42 H 3.376614 7.024954 5.155110 6.903202 5.941830 43 H 2.128704 7.013660 3.759016 6.533450 4.522017 44 H 2.962227 5.150014 2.559366 3.528059 2.456503 45 H 4.131972 4.665056 3.718576 2.379841 3.252112 46 H 4.351662 7.432430 6.365639 2.576289 3.053653 47 H 4.501212 8.585658 6.689824 3.866930 2.513065 48 H 3.200019 7.615997 5.753007 3.671874 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279459 0.000000 38 H 4.693489 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843100 10.147201 7.398543 5.472320 42 H 10.990463 12.196759 13.897891 11.612017 9.505187 43 H 9.597251 11.068647 13.046760 11.520506 9.212902 44 H 5.528266 6.684904 8.665994 8.017151 5.814896 45 H 4.821030 5.454550 7.177352 6.353631 4.313617 46 H 5.806212 6.818425 8.372647 6.278781 3.955138 47 H 5.431110 6.955485 8.830806 7.476310 5.102248 48 H 6.719066 8.079678 9.865100 7.988552 5.618522 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380576 6.440114 6.187555 4.648968 4.321504 47 H 4.729871 6.819839 6.074912 4.773850 4.900837 48 H 3.322965 5.107477 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246156715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847885978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000016 0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2182 1093. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 0.000001169 -0.000000255 2 9 0.000001242 0.000001520 0.000000524 3 9 0.000000529 0.000000455 0.000000250 4 8 0.000000018 -0.000000134 0.000000031 5 7 0.000001052 -0.000000192 0.000000767 6 7 0.000001233 -0.000000961 0.000000612 7 7 0.000002125 -0.000000692 0.000001058 8 7 -0.000000577 0.000000043 -0.000000355 9 7 -0.000002328 -0.000003060 -0.000000985 10 6 0.000001674 -0.000000821 0.000001103 11 6 0.000001849 -0.000000087 0.000001009 12 6 0.000000871 0.000000211 0.000000397 13 6 0.000000233 0.000000485 0.000000149 14 6 0.000000044 0.000001017 -0.000000110 15 6 -0.000000614 0.000001186 -0.000000403 16 6 -0.000000471 0.000000767 -0.000000214 17 6 -0.000000621 0.000000554 -0.000000374 18 6 -0.000000762 -0.000000038 -0.000000399 19 6 -0.000002103 -0.000002581 -0.000000896 20 6 -0.000001101 -0.000000672 -0.000000516 21 6 -0.000001172 -0.000000887 -0.000000569 22 6 -0.000001507 -0.000001482 -0.000000707 23 6 -0.000001709 -0.000001921 -0.000000727 24 6 -0.000001711 -0.000001695 -0.000000756 25 6 -0.000001301 -0.000001143 -0.000000598 26 6 0.000000644 0.000000694 0.000000209 27 6 0.000000421 0.000000423 0.000000279 28 6 0.000000716 0.000000756 0.000000234 29 6 0.000001149 0.000001256 0.000000501 30 6 0.000001284 0.000001520 0.000000651 31 6 0.000001054 0.000001299 0.000000393 32 1 0.000001736 -0.000001592 0.000001079 33 1 0.000002046 0.000000516 0.000001035 34 1 -0.000000287 -0.000000307 -0.000000157 35 1 0.000000243 0.000001413 0.000000010 36 1 -0.000000729 0.000000519 -0.000000437 37 1 -0.000001009 -0.000000549 -0.000000485 38 1 -0.000001568 -0.000001660 -0.000000682 39 1 -0.000001816 -0.000002058 -0.000000789 40 1 -0.000001271 -0.000000948 -0.000000595 41 1 0.000000121 0.000000034 0.000000084 42 1 0.000001346 0.000001465 0.000000578 43 1 0.000001648 0.000001958 0.000000707 44 1 0.000001071 0.000000626 0.000000512 45 1 0.000000608 -0.000000155 0.000000326 46 1 -0.000000868 0.000000755 -0.000000542 47 1 -0.000000837 0.000001585 -0.000000596 48 1 -0.000000376 0.000001409 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000039 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -9.09D-13 DEPred=-1.29D-11 R= 7.07D-02 Trust test= 7.07D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.98319693D-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= 1.67554875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.171496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090882 6.694024 2 9 0 -1.723583 11.016831 3.033686 3 9 0 2.311105 9.211233 -0.086296 4 8 0 1.182477 8.320974 4.470144 5 7 0 1.081510 11.278842 4.989415 6 7 0 2.355128 11.067839 5.378272 7 7 0 2.183430 13.004725 4.225254 8 7 0 -0.474353 7.323284 6.509525 9 7 0 3.564405 4.010960 12.041762 10 6 0 2.971817 12.129561 4.897536 11 6 0 1.001203 12.430696 4.300999 12 6 0 0.044761 10.309832 5.235364 13 6 0 0.064245 9.133181 4.230343 14 6 0 -1.252284 8.309441 4.388235 15 6 0 -1.246106 7.079320 3.480138 16 6 0 -1.420538 7.885676 5.816487 17 6 0 -2.169491 7.369041 8.064588 18 6 0 -0.874049 7.026986 7.792594 19 6 0 2.813708 4.524024 11.323195 20 6 0 0.071484 6.388577 8.713488 21 6 0 -0.191031 6.312008 10.084740 22 6 0 0.701850 5.700219 10.942723 23 6 0 1.886963 5.155095 10.439294 24 6 0 2.162953 5.231817 9.071936 25 6 0 1.260648 5.843275 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216704 9.193201 1.985009 28 6 0 1.305878 9.653689 0.684418 29 6 0 0.399085 10.549135 0.148831 30 6 0 -0.633367 11.001683 0.958246 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028171 12.281098 5.043873 33 1 0 0.073621 12.798901 3.895151 34 1 0 1.028596 7.882532 5.322474 35 1 0 -2.084129 8.959710 4.117370 36 1 0 -2.727595 7.220912 8.972600 37 1 0 -1.093598 6.747538 10.489839 38 1 0 0.493940 5.647128 12.001435 39 1 0 3.079416 4.810840 8.684725 40 1 0 1.467105 5.898030 7.163131 41 1 0 1.944574 8.498221 2.371700 42 1 0 0.505977 10.884626 -0.871755 43 1 0 -1.366781 11.708173 0.598851 44 1 0 -0.910072 10.827573 5.197693 45 1 0 0.190115 9.913137 6.237514 46 1 0 -0.387989 6.452608 3.714444 47 1 0 -2.155281 6.497306 3.620384 48 1 0 -1.183229 7.378012 2.435295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378422 3.429587 5.616917 3.004800 0.000000 6 N 6.182075 4.704845 5.771519 3.121710 1.348271 7 N 7.489318 4.542720 5.744245 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514187 9 N 9.329667 12.577379 13.255315 9.032120 10.427007 10 C 7.350218 5.172899 5.813069 4.229626 2.074952 11 C 6.307617 3.321078 5.597245 4.117194 1.344296 12 C 3.965810 2.911061 5.887556 2.415681 1.440249 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790717 2.436166 3.824311 15 C 3.753701 3.991402 5.469758 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230182 9.481894 5.006185 5.942410 18 C 2.538971 6.267995 8.774569 4.116112 5.455300 19 C 8.173560 11.465579 12.345000 8.002627 9.420448 20 C 3.976234 7.543417 9.508916 4.793165 6.229251 21 C 4.690852 8.614025 10.868126 6.119326 7.228495 22 C 6.061820 9.833715 11.685726 6.999545 8.167439 23 C 6.750436 10.111331 11.288056 6.793367 8.237125 24 C 6.282526 9.221281 9.986537 5.628562 7.375840 25 C 4.970172 7.911092 9.025914 4.496470 6.326473 26 C 5.198961 2.365698 3.614112 2.345787 2.878115 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500247 4.068766 1.341734 4.015355 4.607001 29 C 7.731215 3.612043 2.345440 4.924648 4.942614 30 C 6.820050 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263854 6.222692 6.220211 4.910165 3.112924 33 H 6.232672 2.673544 5.807721 4.648872 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413013 35 H 2.839178 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063902 6.844110 37 H 4.413467 8.614984 11.380529 6.625175 7.451072 38 H 6.757564 10.685113 12.732564 8.021463 9.012762 39 H 7.105232 9.670437 9.842996 5.803628 7.712457 40 H 4.909898 7.309920 8.015226 3.633710 5.816087 41 H 6.505835 4.498556 2.585436 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902538 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700190 2.319600 6.396021 3.345315 2.052662 45 H 3.616995 3.891644 6.706851 2.577472 2.053652 46 H 4.227998 4.804100 5.416710 2.555041 5.203606 47 H 3.541542 4.577847 6.407299 3.897241 5.934151 48 H 4.647037 3.727071 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827772 6.675363 0.000000 9 N 9.780797 11.995528 7.608463 0.000000 10 C 1.318584 1.356256 6.129836 10.830641 0.000000 11 C 2.202500 1.316399 5.756779 11.720980 2.080831 12 C 2.435732 3.585620 3.288226 9.919210 3.463119 13 C 3.210730 4.413595 2.959812 9.975296 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135650 10.288695 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431918 8.090076 2.300827 7.744171 7.689331 18 C 5.708330 7.603121 1.376160 6.844831 7.014864 19 C 8.852905 11.077017 6.466732 1.158931 9.957825 20 C 6.183380 8.269098 2.455416 5.378751 7.478791 21 C 7.159029 9.206742 3.726274 4.819549 8.411576 22 C 7.906187 10.033707 4.865289 3.500815 9.112270 23 C 7.797030 10.015931 5.071484 2.586650 8.973916 24 C 6.909359 9.160177 4.230316 3.503487 8.103009 25 C 6.047997 8.252780 2.851619 4.822716 7.314003 26 C 3.660022 4.168024 4.416996 11.331588 4.287141 27 C 4.040359 4.525590 5.179527 11.554462 4.492821 28 C 5.013283 4.953489 6.521646 12.881404 5.162912 29 C 5.607335 5.082424 7.185223 13.935881 5.627335 30 C 5.335926 4.756034 6.661276 13.759935 5.457790 31 C 4.413733 4.287574 5.338184 12.519266 4.809570 32 H 2.093536 2.144024 6.855711 10.843464 1.077154 33 H 3.225135 2.145373 6.092421 12.481215 3.138842 34 H 3.450939 5.364177 1.995170 8.158935 4.689769 35 H 5.073567 5.880973 3.315369 10.917511 6.018239 36 H 7.317931 8.950305 3.339809 7.701481 8.554781 37 H 7.529066 9.441204 4.069134 5.620882 8.761713 38 H 8.758677 10.837786 5.823072 3.479429 9.931122 39 H 7.113878 9.371735 4.865505 3.484928 8.241241 40 H 5.540869 7.723299 2.495558 5.635666 6.799195 41 H 3.976300 4.878656 4.934904 10.782831 4.541113 42 H 6.520410 5.769589 8.253937 14.945239 6.396479 43 H 6.091428 5.237923 7.413483 14.645951 6.122066 44 H 3.279004 3.905814 3.767067 10.645582 4.105402 45 H 2.599791 4.192900 2.687535 8.939285 3.800782 46 H 5.620798 7.057149 2.928824 9.535580 6.701925 47 H 6.657607 7.844538 3.443093 10.479328 7.722729 48 H 5.898805 6.796929 4.135801 11.232153 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697931 2.530123 1.561002 0.000000 15 C 5.861862 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059621 4.642808 4.775270 3.903996 4.685483 18 C 6.701335 4.261539 4.243358 3.657514 4.328792 19 C 10.729020 8.843320 8.894516 8.885681 9.193756 20 C 7.539340 5.241593 5.256567 4.914254 5.440691 21 C 8.503613 6.289248 6.503703 6.129124 6.732215 22 C 9.460520 7.365748 7.566229 7.320382 7.834962 23 C 9.560210 7.552874 7.595956 7.511331 7.870744 24 C 8.714090 6.707627 6.562488 6.562978 6.804642 25 C 7.670219 5.508711 5.308927 5.204921 5.503883 26 C 3.274620 2.526942 1.516902 2.515737 3.005707 27 C 3.986430 3.631133 2.524537 3.557026 3.573421 28 C 4.569929 4.767814 3.792909 4.697814 4.577777 29 C 4.598186 5.104472 4.333103 5.071074 5.083687 30 C 3.985962 4.385460 3.832046 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126785 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707059 5.884515 34 H 4.661541 2.620555 1.920117 2.501494 3.035395 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585187 5.825818 4.937392 5.690518 37 H 8.659574 6.449442 6.798028 6.300341 7.019205 38 H 10.274767 8.229355 8.528017 8.252153 8.814274 39 H 9.033174 7.165621 6.900392 7.033040 7.137497 40 H 7.147349 5.020293 4.586444 4.572748 4.724552 41 H 4.480681 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151423 5.412401 6.114781 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277355 6.743692 27 C 4.831655 7.194105 6.541543 10.561882 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127476 7.909770 12.699392 9.051041 31 C 4.495733 6.774628 6.558646 11.440335 7.717165 32 H 7.043088 8.465461 7.693694 10.053706 7.990198 33 H 5.483048 7.204105 7.028736 11.452401 8.019266 34 H 2.498463 4.243892 3.233189 7.104565 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755352 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284525 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468237 8.672349 8.596873 13.568346 9.808875 44 H 3.049301 4.665475 4.602093 9.545838 5.747082 45 H 2.623369 3.921525 3.446822 7.860657 4.308949 46 H 2.745620 4.789295 4.146984 8.477227 5.020523 47 H 2.700053 4.528915 4.396527 9.376458 5.559677 48 H 3.427317 5.715044 5.377682 10.154581 6.478348 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055093 9.015268 7.911975 6.700168 27 C 8.711408 9.628429 9.393108 8.173891 7.079445 28 C 10.088291 11.010340 10.757909 9.520398 8.445700 29 C 10.817752 11.836881 11.713372 10.535982 9.383838 30 C 10.270424 11.383238 11.420374 10.341312 9.107812 31 C 8.912949 10.044796 10.136575 9.106841 7.846122 32 H 8.879304 9.442924 9.191043 8.330468 7.694314 33 H 8.969996 10.022685 10.224568 9.403466 8.276932 34 H 5.160737 6.037917 5.861531 4.729854 3.552060 35 H 6.797326 8.060483 8.379224 7.515492 6.143622 36 H 2.914982 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733034 7.457228 6.460448 42 H 11.892831 12.903423 12.754390 11.557543 10.424642 43 H 10.976478 12.139622 12.262300 11.233672 9.970263 44 H 6.692576 7.867237 8.214304 7.467646 6.220855 45 H 5.283422 6.336366 6.570633 5.817285 4.652555 46 H 6.374891 7.348595 7.216824 6.058082 4.837707 47 H 6.758736 7.900328 8.039826 7.068807 5.767770 48 H 7.786837 8.873829 8.856153 7.736155 6.465976 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176872 5.176495 5.772261 6.334934 6.329232 33 H 3.348066 4.237494 4.660432 4.382042 3.515002 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874311 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309212 9.146087 10.504736 11.118304 10.448006 38 H 10.029804 10.650155 12.032732 12.826648 12.324533 39 H 8.139339 8.219548 9.518588 10.628908 10.574014 40 H 5.883833 6.142784 7.490306 8.483740 8.304207 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670019 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487678 5.324559 47 H 3.997924 4.616556 5.528315 5.915555 5.449093 48 H 2.664475 3.042589 3.799990 4.217541 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902214 4.150439 0.000000 34 H 4.417800 5.331271 5.207678 0.000000 35 H 2.797024 7.017851 4.409609 3.507370 0.000000 36 H 7.756324 9.310250 8.046195 5.279217 5.197184 37 H 9.072856 9.301148 9.026145 5.700314 6.817860 38 H 10.971864 10.242462 10.818334 7.063385 8.931860 39 H 9.411385 8.364251 9.786926 4.994585 8.045871 40 H 7.099431 7.196796 7.761669 2.741998 5.591226 41 H 3.357700 5.078586 4.931249 3.150422 4.414837 42 H 3.376613 7.025000 5.155073 6.903200 5.941828 43 H 2.128704 7.013698 3.758994 6.533451 4.522014 44 H 2.962227 5.150014 2.559375 3.528069 2.456506 45 H 4.131973 4.665050 3.718584 2.379854 3.252110 46 H 4.351667 7.432439 6.365624 2.576268 3.053654 47 H 4.501211 8.585665 6.689813 3.866915 2.513064 48 H 3.200023 7.616011 5.752990 3.671855 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843052 10.147160 7.398576 5.472365 42 H 10.990455 12.196719 13.897861 11.612052 9.505224 43 H 9.597239 11.068612 13.046742 11.520556 9.212950 44 H 5.528229 6.684846 8.665977 8.017261 5.815007 45 H 4.820975 5.454467 7.177320 6.353765 4.313763 46 H 5.806225 6.818420 8.372623 6.278693 3.955044 47 H 5.431147 6.955515 8.830809 7.476213 5.102143 48 H 6.719085 8.079679 9.865085 7.988484 5.618456 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187562 4.648970 4.321498 47 H 4.729872 6.819837 6.074910 4.773852 4.900831 48 H 3.322960 5.107478 4.707070 4.427746 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244558579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846287798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000009 0.000026 -0.000030 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2214 206. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 0.000001153 -0.000000212 2 9 0.000001262 0.000001522 0.000000492 3 9 0.000000581 0.000000446 0.000000228 4 8 -0.000000150 -0.000000141 -0.000000073 5 7 0.000001566 -0.000000255 0.000000605 6 7 0.000001019 -0.000000840 0.000000843 7 7 0.000002041 -0.000000376 0.000001352 8 7 -0.000000570 0.000000223 -0.000000397 9 7 -0.000002329 -0.000003088 -0.000000953 10 6 0.000001666 -0.000001322 0.000000782 11 6 0.000001839 0.000000059 0.000000968 12 6 0.000000820 0.000000177 0.000000438 13 6 0.000000433 0.000000290 0.000000063 14 6 -0.000000219 0.000000966 -0.000000097 15 6 -0.000000554 0.000001246 -0.000000427 16 6 -0.000000143 0.000000645 -0.000000288 17 6 -0.000000764 0.000000462 -0.000000401 18 6 -0.000000801 0.000000003 -0.000000377 19 6 -0.000002014 -0.000002527 -0.000000854 20 6 -0.000001092 -0.000000697 -0.000000496 21 6 -0.000001247 -0.000000887 -0.000000551 22 6 -0.000001507 -0.000001543 -0.000000631 23 6 -0.000001771 -0.000001934 -0.000000804 24 6 -0.000001534 -0.000001764 -0.000000656 25 6 -0.000001377 -0.000001024 -0.000000659 26 6 0.000000566 0.000000785 0.000000310 27 6 0.000000450 0.000000485 0.000000141 28 6 0.000000747 0.000000638 0.000000452 29 6 0.000001092 0.000001321 0.000000470 30 6 0.000001312 0.000001572 0.000000504 31 6 0.000001041 0.000001198 0.000000555 32 1 0.000001707 -0.000001570 0.000001062 33 1 0.000001952 0.000000481 0.000001033 34 1 -0.000000278 -0.000000260 -0.000000075 35 1 0.000000298 0.000001424 0.000000011 36 1 -0.000000738 0.000000560 -0.000000450 37 1 -0.000001012 -0.000000611 -0.000000503 38 1 -0.000001585 -0.000001679 -0.000000705 39 1 -0.000001834 -0.000002012 -0.000000798 40 1 -0.000001257 -0.000000910 -0.000000615 41 1 0.000000113 0.000000004 0.000000020 42 1 0.000001328 0.000001476 0.000000567 43 1 0.000001662 0.000001960 0.000000702 44 1 0.000001019 0.000000643 0.000000509 45 1 0.000000591 -0.000000086 0.000000369 46 1 -0.000000863 0.000000743 -0.000000526 47 1 -0.000000839 0.000001588 -0.000000603 48 1 -0.000000424 0.000001453 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003088 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000051 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.09D-11 DEPred=-3.17D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.31412437D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44705 0.55295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 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-0.00000 0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.344670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900798 8.090848 6.694012 2 9 0 -1.723572 11.016846 3.033702 3 9 0 2.311087 9.211227 -0.086308 4 8 0 1.182470 8.320953 4.470132 5 7 0 1.081530 11.278824 4.989413 6 7 0 2.355152 11.067804 5.378247 7 7 0 2.183453 13.004708 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564420 4.011014 12.041780 10 6 0 2.971843 12.129527 4.897515 11 6 0 1.001222 12.430688 4.301015 12 6 0 0.044777 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246130 7.079329 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169507 7.369008 8.064576 18 6 0 -0.874057 7.026976 7.792591 19 6 0 2.813719 4.524067 11.323209 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191058 6.311970 10.084734 22 6 0 0.701827 5.700195 10.942721 23 6 0 1.886969 5.155122 10.439304 24 6 0 2.162982 5.231882 9.071952 25 6 0 1.260672 5.843327 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684413 29 6 0 0.399080 10.549146 0.148835 30 6 0 -0.633364 11.001699 0.958257 31 6 0 -0.719155 10.539119 2.255742 32 1 0 4.028200 12.281053 5.043837 33 1 0 0.073636 12.798906 3.895187 34 1 0 1.028593 7.882518 5.322466 35 1 0 -2.084131 8.959722 4.117378 36 1 0 -2.727616 7.220867 8.972583 37 1 0 -1.093650 6.747459 10.489826 38 1 0 0.493899 5.647074 12.001428 39 1 0 3.079466 4.810946 8.684749 40 1 0 1.467148 5.898111 7.163148 41 1 0 1.944559 8.498204 2.371685 42 1 0 0.505971 10.884641 -0.871749 43 1 0 -1.366773 11.708198 0.598869 44 1 0 -0.910053 10.827568 5.197705 45 1 0 0.190135 9.913120 6.237514 46 1 0 -0.388016 6.452608 3.714426 47 1 0 -2.155309 6.497321 3.620379 48 1 0 -1.183258 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777815 0.000000 5 N 5.378455 3.429582 5.616913 3.004803 0.000000 6 N 6.182113 4.704835 5.771498 3.121706 1.348271 7 N 7.489350 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514174 9 N 9.329668 12.577361 13.255323 9.032116 10.426969 10 C 7.350254 5.172889 5.813052 4.229628 2.074952 11 C 6.307647 3.321074 5.597257 4.117205 1.344296 12 C 3.965841 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199994 7.108103 2.962738 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942434 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173560 11.465562 12.345007 8.002624 9.420414 20 C 3.976234 7.543410 9.508922 4.793167 6.229241 21 C 4.690851 8.614029 10.868142 6.119342 7.228514 22 C 6.061819 9.833713 11.685742 6.999557 8.167445 23 C 6.750437 10.111317 11.288063 6.793365 8.237097 24 C 6.282528 9.221256 9.986534 5.628545 7.375783 25 C 4.970174 7.911070 9.025910 4.496451 6.326420 26 C 5.198969 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606996 29 C 7.731220 3.612043 2.345440 4.924647 4.942607 30 C 6.820059 2.344409 3.600930 4.776706 4.389519 31 C 5.518319 1.357313 4.053500 3.666055 3.355978 32 H 8.263892 6.222680 6.220185 4.910165 3.112923 33 H 6.232695 2.673547 5.807748 4.648886 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555263 6.063912 6.844140 37 H 4.413465 8.615001 11.380553 6.625203 7.451122 38 H 6.757563 10.685117 12.732585 8.021482 9.012784 39 H 7.105234 9.670403 9.842984 5.803598 7.712374 40 H 4.909901 7.309888 8.015210 3.633668 5.816004 41 H 6.505838 4.498556 2.585435 2.239571 3.915248 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251843 2.556107 4.497887 5.740971 5.045337 44 H 3.700221 2.319600 6.396022 3.345315 2.052662 45 H 3.617033 3.891644 6.706849 2.577473 2.053653 46 H 4.227982 4.804098 5.416706 2.555040 5.203606 47 H 3.541511 4.577847 6.407300 3.897240 5.934151 48 H 4.647019 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675352 0.000000 9 N 9.780762 11.995483 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830601 0.000000 11 C 2.202501 1.316399 5.756767 11.720936 2.080831 12 C 2.435732 3.585620 3.288212 9.919178 3.463119 13 C 3.210724 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288722 6.730882 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431951 8.090100 2.300827 7.744172 7.689362 18 C 5.708339 7.603124 1.376160 6.844832 7.014872 19 C 8.852873 11.076976 6.466732 1.158931 9.957789 20 C 6.183378 8.269087 2.455417 5.378752 7.478787 21 C 7.159062 9.206763 3.726276 4.819549 8.411608 22 C 7.906206 10.033714 4.865291 3.500815 9.112288 23 C 7.797006 10.015900 5.071484 2.586650 8.973889 24 C 6.909297 9.160113 4.230315 3.503487 8.102943 25 C 6.047939 8.252723 2.851617 4.822717 7.313945 26 C 3.660008 4.168026 4.416993 11.331581 4.287131 27 C 4.040342 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521648 12.881406 5.162895 29 C 5.607314 5.082421 7.185223 13.935878 5.627316 30 C 5.335908 4.756028 6.661274 13.759926 5.457772 31 C 4.413718 4.287569 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855703 10.843425 1.077154 33 H 3.225135 2.145373 6.092408 12.481170 3.138843 34 H 3.450930 5.364177 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315367 10.917509 6.018235 36 H 7.317972 8.950335 3.339809 7.701484 8.554820 37 H 7.529134 9.441258 4.069138 5.620881 8.761782 38 H 8.758716 10.837812 5.823075 3.479429 9.931162 39 H 7.113780 9.371640 4.865503 3.484928 8.241138 40 H 5.540772 7.723212 2.495555 5.635666 6.799099 41 H 3.976285 4.878666 4.934906 10.782837 4.541105 42 H 6.520389 5.769586 8.253938 14.945237 6.396459 43 H 6.091410 5.237913 7.413480 14.645939 6.122047 44 H 3.279005 3.905812 3.767050 10.645548 4.105402 45 H 2.599796 4.192899 2.687518 8.939248 3.800784 46 H 5.620792 7.057153 2.928845 9.535616 6.701922 47 H 6.657602 7.844540 3.443109 10.479362 7.722726 48 H 5.898797 6.796931 4.135814 11.232182 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059640 4.642828 4.775278 3.903996 4.685475 18 C 6.701334 4.261538 4.243360 3.657516 4.328798 19 C 10.728981 8.843291 8.894507 8.885685 9.193782 20 C 7.539326 5.241582 5.256564 4.914256 5.440705 21 C 8.503626 6.289259 6.503713 6.129129 6.732222 22 C 9.460520 7.365748 7.566235 7.320386 7.834974 23 C 9.560178 7.552849 7.595949 7.511334 7.870767 24 C 8.714031 6.707580 6.562467 6.562979 6.804674 25 C 7.670165 5.508665 5.308905 5.204922 5.503913 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577777 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832046 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929062 5.585210 5.825828 4.937391 5.690507 37 H 8.659617 6.449478 6.798052 6.300347 7.019204 38 H 10.274783 8.229367 8.528030 8.252158 8.814282 39 H 9.033090 7.165556 6.900360 7.033040 7.137535 40 H 7.147270 5.020225 4.586407 4.572748 4.724593 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044308 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051039 31 C 4.495734 6.774635 6.558646 11.440324 7.717162 32 H 7.043094 8.465496 7.693705 10.053672 7.990197 33 H 5.483049 7.204116 7.028730 11.452359 8.019248 34 H 2.498467 4.243901 3.233194 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720556 4.572256 2.154459 38 H 6.850543 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568335 9.808872 44 H 3.049302 4.665491 4.602089 9.545806 5.747066 45 H 2.623375 3.921552 3.446823 7.860622 4.308935 46 H 2.745622 4.789290 4.146995 8.477262 5.020544 47 H 2.700051 4.528899 4.396532 9.376490 5.559692 48 H 3.427317 5.715037 5.377688 10.154608 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055100 9.015264 7.911959 6.700151 27 C 8.711422 9.628441 9.393110 8.173881 7.079434 28 C 10.088305 11.010352 10.757911 9.520390 8.445691 29 C 10.817764 11.836890 11.713371 10.535971 9.383827 30 C 10.270432 11.383243 11.420367 10.341296 9.107797 31 C 8.912956 10.044799 10.136567 9.106822 7.846104 32 H 8.879344 9.442950 9.191019 8.330400 7.694255 33 H 8.969999 10.022677 10.224532 9.403410 8.276881 34 H 5.160752 6.037928 5.861529 4.729837 3.552040 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101423 8.733040 7.457221 6.460440 42 H 11.892842 12.903432 12.754390 11.557534 10.424633 43 H 10.976484 12.139624 12.262291 11.233654 9.970247 44 H 6.692580 7.867231 8.214276 7.467599 6.220811 45 H 5.283435 6.336366 6.570603 5.817229 4.652501 46 H 6.374904 7.348615 7.216856 6.058123 4.837746 47 H 6.758737 7.900337 8.039853 7.068849 5.767810 48 H 7.786845 8.873843 8.856177 7.736186 6.466005 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235671 8.262805 9.533171 9.935401 9.105493 37 H 8.309234 9.146110 10.504759 11.118325 10.448025 38 H 10.029817 10.650174 12.032750 12.826662 12.324543 39 H 8.139313 8.219528 9.518571 10.628888 10.573988 40 H 5.883803 6.142760 7.490286 8.483719 8.304182 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324556 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310295 8.046209 5.279227 5.197183 37 H 9.072876 9.301226 9.026174 5.700340 6.817863 38 H 10.971873 10.242512 10.818339 7.063401 8.931860 39 H 9.411357 8.364141 9.786850 4.994556 8.045867 40 H 7.099403 7.196696 7.761599 2.741954 5.591222 41 H 3.357700 5.078573 4.931272 3.150424 4.414837 42 H 3.376614 7.024972 5.155095 6.903201 5.941829 43 H 2.128704 7.013675 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665054 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365634 2.576280 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200021 7.616003 5.753001 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843078 10.147182 7.398559 5.472342 42 H 10.990460 12.196739 13.897876 11.612034 9.505205 43 H 9.597245 11.068629 13.046749 11.520529 9.212925 44 H 5.528248 6.684874 8.665982 8.017199 5.814946 45 H 4.821006 5.454509 7.177334 6.353690 4.313683 46 H 5.806218 6.818424 8.372638 6.278743 3.955096 47 H 5.431127 6.955500 8.830810 7.476268 5.102201 48 H 6.719075 8.079679 9.865094 7.988523 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322963 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245979190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847708429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 -0.000015 0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2534 472. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000311 0.000001202 -0.000000247 2 9 0.000001202 0.000001542 0.000000546 3 9 0.000000528 0.000000460 0.000000265 4 8 -0.000000060 -0.000000159 -0.000000014 5 7 0.000001262 -0.000000224 0.000000689 6 7 0.000001199 -0.000000882 0.000000742 7 7 0.000002063 -0.000000511 0.000001143 8 7 -0.000000617 0.000000070 -0.000000207 9 7 -0.000002297 -0.000003110 -0.000000942 10 6 0.000001672 -0.000001122 0.000001014 11 6 0.000001800 -0.000000007 0.000000953 12 6 0.000000784 0.000000165 0.000000440 13 6 0.000000361 0.000000463 0.000000175 14 6 -0.000000036 0.000000964 -0.000000142 15 6 -0.000000555 0.000001185 -0.000000434 16 6 -0.000000269 0.000000713 -0.000000205 17 6 -0.000000513 0.000000480 -0.000000381 18 6 -0.000000765 -0.000000017 -0.000000459 19 6 -0.000002102 -0.000002520 -0.000000912 20 6 -0.000001116 -0.000000657 -0.000000592 21 6 -0.000001173 -0.000000884 -0.000000587 22 6 -0.000001492 -0.000001504 -0.000000658 23 6 -0.000001752 -0.000001916 -0.000000761 24 6 -0.000001675 -0.000001710 -0.000000754 25 6 -0.000001359 -0.000001101 -0.000000583 26 6 0.000000605 0.000000702 0.000000290 27 6 0.000000467 0.000000451 0.000000167 28 6 0.000000671 0.000000766 0.000000289 29 6 0.000001159 0.000001239 0.000000524 30 6 0.000001348 0.000001526 0.000000528 31 6 0.000001076 0.000001254 0.000000414 32 1 0.000001734 -0.000001574 0.000001071 33 1 0.000002027 0.000000492 0.000001034 34 1 -0.000000291 -0.000000273 -0.000000138 35 1 0.000000234 0.000001443 0.000000002 36 1 -0.000000745 0.000000541 -0.000000447 37 1 -0.000001016 -0.000000565 -0.000000485 38 1 -0.000001572 -0.000001659 -0.000000708 39 1 -0.000001836 -0.000002047 -0.000000790 40 1 -0.000001271 -0.000000945 -0.000000572 41 1 0.000000119 0.000000019 0.000000066 42 1 0.000001329 0.000001461 0.000000606 43 1 0.000001642 0.000001961 0.000000708 44 1 0.000001079 0.000000627 0.000000514 45 1 0.000000599 -0.000000114 0.000000311 46 1 -0.000000879 0.000000763 -0.000000534 47 1 -0.000000859 0.000001579 -0.000000593 48 1 -0.000000398 0.000001432 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000001036 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 0.000000025 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 0.00D+00 DEPred=-3.34D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.40923936D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68469 0.31531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 -0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 -0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 -0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 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0.00000 0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.631838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090856 6.694015 2 9 0 -1.723575 11.016841 3.033698 3 9 0 2.311093 9.211230 -0.086305 4 8 0 1.182472 8.320958 4.470135 5 7 0 1.081524 11.278829 4.989414 6 7 0 2.355145 11.067814 5.378254 7 7 0 2.183445 13.004713 4.225259 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564415 4.010999 12.041776 10 6 0 2.971835 12.129537 4.897522 11 6 0 1.001216 12.430691 4.301012 12 6 0 0.044772 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252289 8.309443 4.388234 15 6 0 -1.246122 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169502 7.369016 8.064578 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813715 4.524055 11.323205 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191048 6.311985 10.084736 22 6 0 0.701835 5.700206 10.942723 23 6 0 1.886967 5.155115 10.439301 24 6 0 2.162972 5.231860 9.071947 25 6 0 1.260663 5.843308 8.221571 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985004 28 6 0 1.305870 9.653689 0.684415 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539117 2.255739 32 1 0 4.028191 12.281066 5.043848 33 1 0 0.073631 12.798905 3.895179 34 1 0 1.028594 7.882522 5.322469 35 1 0 -2.084130 8.959718 4.117376 36 1 0 -2.727610 7.220879 8.972587 37 1 0 -1.093631 6.747489 10.489830 38 1 0 0.493914 5.647097 12.001431 39 1 0 3.079448 4.810909 8.684742 40 1 0 1.467132 5.898081 7.163142 41 1 0 1.944564 8.498210 2.371689 42 1 0 0.505973 10.884638 -0.871750 43 1 0 -1.366775 11.708191 0.598864 44 1 0 -0.910059 10.827568 5.197701 45 1 0 0.190128 9.913124 6.237514 46 1 0 -0.388008 6.452608 3.714430 47 1 0 -2.155300 6.497316 3.620379 48 1 0 -1.183250 7.378023 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831682 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378446 3.429584 5.616914 3.004802 0.000000 6 N 6.182102 4.704838 5.771503 3.121707 1.348271 7 N 7.489340 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810611 4.514177 9 N 9.329668 12.577366 13.255322 9.032117 10.426980 10 C 7.350244 5.172892 5.813056 4.229627 2.074952 11 C 6.307638 3.321076 5.597253 4.117202 1.344296 12 C 3.965832 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753688 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481897 5.006191 5.942427 18 C 2.538971 6.267994 8.774572 4.116114 5.455302 19 C 8.173560 11.465566 12.345006 8.002625 9.420423 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614026 10.868137 6.119336 7.228505 22 C 6.061819 9.833712 11.685737 6.999553 8.167440 23 C 6.750437 10.111321 11.288061 6.793366 8.237104 24 C 6.282527 9.221264 9.986536 5.628551 7.375801 25 C 4.970173 7.911077 9.025913 4.496458 6.326438 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942609 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518316 1.357313 4.053500 3.666055 3.355979 32 H 8.263881 6.222683 6.220191 4.910165 3.112923 33 H 6.232688 2.673547 5.807741 4.648882 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063909 6.844131 37 H 4.413466 8.614993 11.380544 6.625193 7.451102 38 H 6.757563 10.685113 12.732578 8.021475 9.012773 39 H 7.105233 9.670415 9.842990 5.803609 7.712402 40 H 4.909900 7.309900 8.015217 3.633683 5.816033 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902533 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700212 2.319600 6.396021 3.345315 2.052662 45 H 3.617022 3.891644 6.706849 2.577473 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541520 4.577847 6.407301 3.897240 5.934151 48 H 4.647024 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780771 11.995495 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830612 0.000000 11 C 2.202501 1.316399 5.756770 11.720948 2.080831 12 C 2.435732 3.585620 3.288216 9.919187 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431941 8.090093 2.300827 7.744171 7.689352 18 C 5.708336 7.603122 1.376160 6.844832 7.014869 19 C 8.852882 11.076987 6.466732 1.158931 9.957799 20 C 6.183378 8.269089 2.455417 5.378752 7.478787 21 C 7.159049 9.206753 3.726275 4.819549 8.411594 22 C 7.906197 10.033708 4.865290 3.500815 9.112279 23 C 7.797012 10.015908 5.071484 2.586650 8.973896 24 C 6.909317 9.160134 4.230316 3.503487 8.102964 25 C 6.047958 8.252742 2.851618 4.822717 7.313964 26 C 3.660012 4.168026 4.416994 11.331584 4.287134 27 C 4.040346 4.525594 5.179528 11.554463 4.492812 28 C 5.013267 4.953491 6.521647 12.881406 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756030 6.661275 13.759929 5.457777 31 C 4.413722 4.287571 5.338181 12.519258 4.809560 32 H 2.093536 2.144024 6.855705 10.843436 1.077154 33 H 3.225135 2.145373 6.092411 12.481182 3.138843 34 H 3.450932 5.364176 1.995170 8.158932 4.689765 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317960 8.950326 3.339809 7.701482 8.554809 37 H 7.529108 9.441236 4.069136 5.620882 8.761755 38 H 8.758700 10.837799 5.823074 3.479429 9.931145 39 H 7.113813 9.371672 4.865504 3.484928 8.241173 40 H 5.540806 7.723243 2.495556 5.635666 6.799133 41 H 3.976289 4.878663 4.934906 10.782836 4.541107 42 H 6.520395 5.769587 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645557 4.105402 45 H 2.599795 4.192899 2.687523 8.939259 3.800783 46 H 5.620794 7.057152 2.928840 9.535607 6.701923 47 H 6.657604 7.844540 3.443105 10.479353 7.722727 48 H 5.898799 6.796931 4.135811 11.232175 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059634 4.642822 4.775276 3.903996 4.685478 18 C 6.701333 4.261538 4.243359 3.657515 4.328797 19 C 10.728991 8.843299 8.894510 8.885684 9.193775 20 C 7.539329 5.241584 5.256565 4.914256 5.440702 21 C 8.503618 6.289253 6.503709 6.129127 6.732221 22 C 9.460516 7.365746 7.566232 7.320385 7.834971 23 C 9.560186 7.552856 7.595951 7.511333 7.870761 24 C 8.714050 6.707595 6.562474 6.562979 6.804665 25 C 7.670183 5.508680 5.308913 5.204922 5.503904 26 C 3.274626 2.526941 1.516902 2.515737 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929054 5.585204 5.825825 4.937391 5.690511 37 H 8.659598 6.449463 6.798042 6.300344 7.019205 38 H 10.274773 8.229360 8.528024 8.252156 8.814281 39 H 9.033118 7.165578 6.900371 7.033041 7.137524 40 H 7.147298 5.020248 4.586420 4.572749 4.724581 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774633 6.558646 11.440327 7.717163 32 H 7.043092 8.465486 7.693701 10.053681 7.990196 33 H 5.483049 7.204112 7.028731 11.452370 8.019252 34 H 2.498466 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284529 9.832547 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568338 9.808873 44 H 3.049301 4.665486 4.602090 9.545815 5.747070 45 H 2.623373 3.921544 3.446822 7.860632 4.308939 46 H 2.745621 4.789292 4.146992 8.477253 5.020539 47 H 2.700052 4.528904 4.396531 9.376482 5.559688 48 H 3.427317 5.715039 5.377687 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055097 9.015265 7.911965 6.700158 27 C 8.711417 9.628436 9.393110 8.173885 7.079439 28 C 10.088300 11.010348 10.757911 9.520394 8.445695 29 C 10.817759 11.836887 11.713371 10.535975 9.383831 30 C 10.270428 11.383240 11.420369 10.341302 9.107803 31 C 8.912953 10.044797 10.136569 9.106829 7.846110 32 H 8.879328 9.442938 9.191025 8.330423 7.694275 33 H 8.969994 10.022676 10.224542 9.403428 8.276898 34 H 5.160747 6.037924 5.861530 4.729843 3.552048 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264310 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733038 7.457225 6.460444 42 H 11.892838 12.903428 12.754390 11.557538 10.424637 43 H 10.976481 12.139622 12.262294 11.233660 9.970253 44 H 6.692576 7.867230 8.214284 7.467614 6.220826 45 H 5.283428 6.336364 6.570611 5.817247 4.652518 46 H 6.374902 7.348611 7.216848 6.058112 4.837736 47 H 6.758738 7.900336 8.039846 7.068837 5.767798 48 H 7.786844 8.873840 8.856171 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235668 8.262804 9.533170 9.935400 9.105491 37 H 8.309225 9.146101 10.504750 11.118317 10.448017 38 H 10.029811 10.650167 12.032743 12.826656 12.324538 39 H 8.139323 8.219536 9.518578 10.628896 10.573998 40 H 5.883815 6.142770 7.490294 8.483728 8.304192 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331267 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310282 8.046204 5.279224 5.197183 37 H 9.072867 9.301197 9.026160 5.700330 6.817860 38 H 10.971869 10.242492 10.818333 7.063395 8.931859 39 H 9.411367 8.364178 9.786876 4.994566 8.045869 40 H 7.099414 7.196731 7.761624 2.741970 5.591224 41 H 3.357700 5.078576 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155090 6.903201 5.941829 43 H 2.128704 7.013681 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252111 46 H 4.351665 7.432435 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279476 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941992 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843069 10.147175 7.398566 5.472352 42 H 10.990458 12.196731 13.897870 11.612042 9.505214 43 H 9.597243 11.068621 13.046745 11.520539 9.212934 44 H 5.528243 6.684861 8.665977 8.017220 5.814967 45 H 4.820997 5.454491 7.177326 6.353715 4.313711 46 H 5.806221 6.818424 8.372636 6.278728 3.955081 47 H 5.431133 6.955507 8.830812 7.476251 5.102183 48 H 6.719078 8.079680 9.865093 7.988512 5.618483 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245610288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847339527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3078 1562. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 0.000001159 -0.000000236 2 9 0.000001238 0.000001532 0.000000526 3 9 0.000000537 0.000000454 0.000000250 4 8 -0.000000057 -0.000000146 -0.000000024 5 7 0.000001318 -0.000000236 0.000000713 6 7 0.000001153 -0.000000889 0.000000682 7 7 0.000002103 -0.000000516 0.000001191 8 7 -0.000000589 0.000000152 -0.000000369 9 7 -0.000002319 -0.000003078 -0.000000960 10 6 0.000001650 -0.000001101 0.000000983 11 6 0.000001818 -0.000000011 0.000000977 12 6 0.000000802 0.000000187 0.000000430 13 6 0.000000335 0.000000415 0.000000143 14 6 -0.000000063 0.000000977 -0.000000112 15 6 -0.000000565 0.000001205 -0.000000415 16 6 -0.000000279 0.000000703 -0.000000228 17 6 -0.000000676 0.000000508 -0.000000385 18 6 -0.000000798 -0.000000014 -0.000000423 19 6 -0.000002204 -0.000002461 -0.000001014 20 6 -0.000001100 -0.000000681 -0.000000519 21 6 -0.000001185 -0.000000921 -0.000000484 22 6 -0.000001396 -0.000001571 -0.000000719 23 6 -0.000001702 -0.000001943 -0.000000724 24 6 -0.000001647 -0.000001723 -0.000000575 25 6 -0.000001268 -0.000001119 -0.000000614 26 6 0.000000626 0.000000712 0.000000272 27 6 0.000000455 0.000000445 0.000000184 28 6 0.000000716 0.000000709 0.000000333 29 6 0.000001148 0.000001266 0.000000490 30 6 0.000001316 0.000001550 0.000000547 31 6 0.000001031 0.000001267 0.000000467 32 1 0.000001726 -0.000001578 0.000001063 33 1 0.000001999 0.000000503 0.000001032 34 1 -0.000000286 -0.000000278 -0.000000124 35 1 0.000000254 0.000001434 0.000000006 36 1 -0.000000742 0.000000536 -0.000000438 37 1 -0.000001035 -0.000000587 -0.000000501 38 1 -0.000001595 -0.000001672 -0.000000733 39 1 -0.000001847 -0.000002004 -0.000000797 40 1 -0.000001264 -0.000000913 -0.000000610 41 1 0.000000108 0.000000021 0.000000055 42 1 0.000001333 0.000001470 0.000000581 43 1 0.000001649 0.000001965 0.000000710 44 1 0.000001063 0.000000630 0.000000509 45 1 0.000000601 -0.000000123 0.000000335 46 1 -0.000000874 0.000000758 -0.000000536 47 1 -0.000000851 0.000001579 -0.000000597 48 1 -0.000000400 0.000001432 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000030 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -5.46D-12 DEPred=-5.63D-12 R= 9.69D-01 Trust test= 9.69D-01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.93260980D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -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 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.447948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090821 6.694003 2 9 0 -1.723562 11.016858 3.033714 3 9 0 2.311069 9.211218 -0.086319 4 8 0 1.182464 8.320937 4.470123 5 7 0 1.081548 11.278810 4.989410 6 7 0 2.355173 11.067778 5.378227 7 7 0 2.183473 13.004693 4.225260 8 7 0 -0.474357 7.323297 6.509529 9 7 0 3.564431 4.011054 12.041794 10 6 0 2.971866 12.129500 4.897498 11 6 0 1.001239 12.430682 4.301024 12 6 0 0.044790 10.309812 5.235369 13 6 0 0.064244 9.133167 4.230339 14 6 0 -1.252297 8.309449 4.388236 15 6 0 -1.246149 7.079338 3.480125 16 6 0 -1.420548 7.885671 5.816485 17 6 0 -2.169519 7.368982 8.064567 18 6 0 -0.874064 7.026969 7.792589 19 6 0 2.813727 4.524099 11.323220 20 6 0 0.071476 6.388579 8.713490 21 6 0 -0.191084 6.311932 10.084729 22 6 0 0.701804 5.700167 10.942719 23 6 0 1.886974 5.155143 10.439311 24 6 0 2.163009 5.231942 9.071967 25 6 0 1.260695 5.843376 8.221586 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216685 9.193187 1.984996 28 6 0 1.305856 9.653685 0.684409 29 6 0 0.399074 10.549152 0.148837 30 6 0 -0.633363 11.001711 0.958264 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028226 12.281017 5.043808 33 1 0 0.073652 12.798910 3.895212 34 1 0 1.028590 7.882509 5.322461 35 1 0 -2.084133 8.959734 4.117386 36 1 0 -2.727633 7.220831 8.972570 37 1 0 -1.093698 6.747381 10.489814 38 1 0 0.493858 5.647015 12.001421 39 1 0 3.079513 4.811043 8.684771 40 1 0 1.467189 5.898189 7.163165 41 1 0 1.944546 8.498190 2.371673 42 1 0 0.505964 10.884650 -0.871747 43 1 0 -1.366767 11.708217 0.598883 44 1 0 -0.910037 10.827566 5.197713 45 1 0 0.190151 9.913109 6.237514 46 1 0 -0.388038 6.452610 3.714412 47 1 0 -2.155331 6.497335 3.620377 48 1 0 -1.183284 7.378041 2.435284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831700 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378484 3.429578 5.616911 3.004805 0.000000 6 N 6.182143 4.704828 5.771483 3.121703 1.348271 7 N 7.489377 4.542708 5.744253 4.795784 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514165 9 N 9.329669 12.577347 13.255329 9.032113 10.426941 10 C 7.350284 5.172881 5.813041 4.229628 2.074951 11 C 6.307672 3.321071 5.597265 4.117212 1.344296 12 C 3.965866 2.911059 5.887554 2.415683 1.440250 13 C 3.993455 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790717 2.436164 3.824310 15 C 3.753667 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230197 9.481901 5.006200 5.942456 18 C 2.538971 6.267994 8.774577 4.116119 5.455307 19 C 8.173561 11.465549 12.345012 8.002621 9.420389 20 C 3.976234 7.543406 9.508927 4.793168 6.229235 21 C 4.690851 8.614036 10.868157 6.119357 7.228536 22 C 6.061819 9.833716 11.685756 6.999569 8.167457 23 C 6.750438 10.111307 11.288068 6.793364 8.237076 24 C 6.282529 9.221236 9.986529 5.628529 7.375734 25 C 4.970175 7.911050 9.025903 4.496433 6.326373 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068765 1.341734 4.015355 4.606993 29 C 7.731225 3.612043 2.345440 4.924647 4.942603 30 C 6.820066 2.344410 3.600930 4.776706 4.389515 31 C 5.518328 1.357313 4.053500 3.666055 3.355974 32 H 8.263923 6.222671 6.220168 4.910164 3.112923 33 H 6.232717 2.673549 5.807767 4.648895 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119550 10.555265 6.063920 6.844166 37 H 4.413464 8.615021 11.380576 6.625230 7.451173 38 H 6.757562 10.685126 12.732605 8.021501 9.012812 39 H 7.105236 9.670373 9.842970 5.803569 7.712300 40 H 4.909905 7.309858 8.015192 3.633628 5.815927 41 H 6.505841 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902527 43 H 7.251851 2.556108 4.497887 5.740971 5.045331 44 H 3.700248 2.319600 6.396022 3.345315 2.052662 45 H 3.617064 3.891644 6.706848 2.577473 2.053653 46 H 4.227969 4.804095 5.416702 2.555039 5.203606 47 H 3.541485 4.577848 6.407300 3.897239 5.934150 48 H 4.647004 3.727065 4.682897 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675343 0.000000 9 N 9.780735 11.995449 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830571 0.000000 11 C 2.202501 1.316399 5.756757 11.720904 2.080831 12 C 2.435731 3.585620 3.288201 9.919156 3.463119 13 C 3.210719 4.413601 2.959802 9.975279 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288743 6.730879 16 C 4.957211 6.459517 1.300712 8.866631 6.176400 17 C 6.431979 8.090122 2.300827 7.744172 7.689389 18 C 5.708348 7.603128 1.376160 6.844832 7.014880 19 C 8.852850 11.076947 6.466733 1.158931 9.957763 20 C 6.183376 8.269081 2.455417 5.378752 7.478785 21 C 7.159095 9.206788 3.726279 4.819548 8.411641 22 C 7.906228 10.033728 4.865293 3.500814 9.112310 23 C 7.796988 10.015877 5.071485 2.586650 8.973869 24 C 6.909242 9.160058 4.230314 3.503487 8.102885 25 C 6.047888 8.252673 2.851615 4.822716 7.313892 26 C 3.659999 4.168028 4.416991 11.331576 4.287124 27 C 4.040330 4.525599 5.179529 11.554463 4.492801 28 C 5.013248 4.953494 6.521648 12.881407 5.162884 29 C 5.607300 5.082420 7.185223 13.935876 5.627303 30 C 5.335895 4.756024 6.661272 13.759920 5.457760 31 C 4.413708 4.287567 5.338177 12.519246 4.809547 32 H 2.093536 2.144024 6.855697 10.843394 1.077154 33 H 3.225135 2.145373 6.092398 12.481136 3.138843 34 H 3.450923 5.364176 1.995169 8.158927 4.689760 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318006 8.950362 3.339809 7.701485 8.554854 37 H 7.529200 9.441316 4.069143 5.620880 8.761849 38 H 8.758758 10.837846 5.823078 3.479428 9.931205 39 H 7.113693 9.371555 4.865501 3.484929 8.241046 40 H 5.540682 7.723131 2.495551 5.635666 6.799010 41 H 3.976275 4.878672 4.934908 10.782840 4.541100 42 H 6.520374 5.769584 8.253938 14.945236 6.396445 43 H 6.091398 5.237907 7.413478 14.645930 6.122035 44 H 3.279006 3.905810 3.767039 10.645522 4.105402 45 H 2.599799 4.192898 2.687506 8.939222 3.800785 46 H 5.620788 7.057155 2.928861 9.535644 6.701919 47 H 6.657599 7.844541 3.443122 10.479386 7.722724 48 H 5.898792 6.796932 4.135825 11.232205 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059658 4.642845 4.775286 3.903996 4.685468 18 C 6.701335 4.261540 4.243362 3.657517 4.328803 19 C 10.728952 8.843270 8.894500 8.885687 9.193801 20 C 7.539318 5.241574 5.256563 4.914258 5.440716 21 C 8.503645 6.289274 6.503725 6.129133 6.732225 22 C 9.460529 7.365755 7.566242 7.320390 7.834982 23 C 9.560154 7.552832 7.595943 7.511336 7.870785 24 C 8.713981 6.707541 6.562449 6.562980 6.804699 25 C 7.670119 5.508627 5.308887 5.204922 5.503937 26 C 3.274633 2.526941 1.516902 2.515737 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573419 28 C 4.569947 4.767812 3.792909 4.697814 4.577775 29 C 4.598197 5.104470 4.333103 5.071075 5.083685 30 C 3.985966 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681042 4.707067 5.884529 34 H 4.661541 2.620544 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929084 5.585231 5.825836 4.937390 5.690498 37 H 8.659664 6.449516 6.798076 6.300354 7.019200 38 H 10.274808 8.229386 8.528044 8.252163 8.814287 39 H 9.033015 7.165499 6.900332 7.033039 7.137567 40 H 7.147197 5.020162 4.586372 4.572746 4.724626 41 H 4.480705 3.884817 2.719075 3.784436 3.663652 42 H 5.421538 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044307 4.676125 5.091555 5.453680 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709326 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727870 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379022 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511968 12.922796 9.527380 30 C 5.825090 8.127486 7.909772 12.699378 9.051039 31 C 4.495735 6.774641 6.558647 11.440317 7.717160 32 H 7.043099 8.465526 7.693715 10.053647 7.990198 33 H 5.483051 7.204128 7.028728 11.452329 8.019236 34 H 2.498469 4.243908 3.233198 7.104558 3.827136 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821052 2.724996 2.720557 4.572255 2.154460 38 H 6.850544 5.055449 4.635704 2.665087 3.396883 39 H 6.158811 5.871972 4.619209 2.667282 3.396724 40 H 3.755350 4.025097 2.674282 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596235 43 H 6.468240 8.672359 8.596874 13.568327 9.808870 44 H 3.049303 4.665507 4.602088 9.545782 5.747057 45 H 2.623380 3.921575 3.446826 7.860597 4.308927 46 H 2.745623 4.789286 4.147003 8.477288 5.020560 47 H 2.700050 4.528884 4.396534 9.376513 5.559702 48 H 3.427316 5.715030 5.377693 10.154628 6.478373 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012213 9.055108 9.015260 7.911944 6.700136 27 C 8.711436 9.628453 9.393111 8.173870 7.079423 28 C 10.088318 11.010364 10.757913 9.520381 8.445682 29 C 10.817775 11.836900 11.713370 10.535960 9.383816 30 C 10.270442 11.383250 11.420363 10.341282 9.107783 31 C 8.912966 10.044805 10.136561 9.106806 7.846088 32 H 8.879383 9.442977 9.191001 8.330340 7.694201 33 H 8.970011 10.022679 10.224507 9.403363 8.276838 34 H 5.160766 6.037939 5.861527 4.729821 3.552022 35 H 6.797328 8.060484 8.379221 7.515486 6.143616 36 H 2.914974 4.237328 5.264313 5.280525 4.285804 37 H 1.080935 2.127348 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296497 9.101437 8.733044 7.457214 6.460431 42 H 11.892854 12.903442 12.754390 11.557524 10.424623 43 H 10.976493 12.139630 12.262285 11.233638 9.970232 44 H 6.692590 7.867233 8.214256 7.467561 6.220775 45 H 5.283453 6.336373 6.570582 5.817183 4.652455 46 H 6.374913 7.348629 7.216881 6.058157 4.837779 47 H 6.758734 7.900341 8.039874 7.068884 5.767844 48 H 7.786851 8.873853 8.856195 7.736212 6.466028 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176849 5.176465 5.772221 6.334891 6.329194 33 H 3.348098 4.237534 4.660475 4.382081 3.515032 34 H 3.182844 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235677 8.262810 9.533175 9.935406 9.105499 37 H 8.309257 9.146134 10.504782 11.118347 10.448046 38 H 10.029832 10.650192 12.032768 12.826678 12.324556 39 H 8.139288 8.219508 9.518553 10.628868 10.573965 40 H 5.883774 6.142735 7.490264 8.483697 8.304158 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616183 4.721978 5.487671 5.324552 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774518 0.000000 33 H 2.902240 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507373 0.000000 36 H 7.756338 9.310332 8.046225 5.279235 5.197181 37 H 9.072897 9.301302 9.026211 5.700365 6.817867 38 H 10.971886 10.242564 10.818355 7.063418 8.931862 39 H 9.411331 8.364041 9.786783 4.994529 8.045862 40 H 7.099375 7.196602 7.761534 2.741912 5.591218 41 H 3.357700 5.078563 4.931289 3.150426 4.414838 42 H 3.376614 7.024952 5.155112 6.903202 5.941830 43 H 2.128704 7.013659 3.759016 6.533450 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456503 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432430 6.365640 2.576289 3.053653 47 H 4.501212 8.585657 6.689824 3.866930 2.513065 48 H 3.200019 7.615997 5.753008 3.671874 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279458 0.000000 38 H 4.693489 2.452772 0.000000 39 H 6.293875 4.941991 4.287730 0.000000 40 H 4.756034 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843102 10.147203 7.398541 5.472318 42 H 10.990464 12.196761 13.897892 11.612015 9.505185 43 H 9.597251 11.068649 13.046761 11.520504 9.212900 44 H 5.528267 6.684907 8.665995 8.017147 5.814891 45 H 4.821032 5.454554 7.177354 6.353626 4.313611 46 H 5.806212 6.818424 8.372648 6.278784 3.955142 47 H 5.431109 6.955483 8.830806 7.476314 5.102251 48 H 6.719065 8.079678 9.865101 7.988554 5.618524 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380576 6.440114 6.187555 4.648968 4.321504 47 H 4.729871 6.819839 6.074912 4.773850 4.900837 48 H 3.322965 5.107477 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246452080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848181340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000017 0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3562 3313. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 0.000001173 -0.000000254 2 9 0.000001234 0.000001523 0.000000528 3 9 0.000000525 0.000000456 0.000000253 4 8 0.000000026 -0.000000136 0.000000033 5 7 0.000001039 -0.000000199 0.000000771 6 7 0.000001238 -0.000000960 0.000000606 7 7 0.000002135 -0.000000692 0.000001043 8 7 -0.000000573 0.000000020 -0.000000320 9 7 -0.000002323 -0.000003062 -0.000000982 10 6 0.000001672 -0.000000811 0.000001114 11 6 0.000001845 -0.000000092 0.000001017 12 6 0.000000872 0.000000209 0.000000398 13 6 0.000000228 0.000000493 0.000000158 14 6 0.000000057 0.000001019 -0.000000118 15 6 -0.000000618 0.000001182 -0.000000402 16 6 -0.000000480 0.000000769 -0.000000198 17 6 -0.000000585 0.000000546 -0.000000383 18 6 -0.000000754 -0.000000036 -0.000000395 19 6 -0.000002004 -0.000002652 -0.000000799 20 6 -0.000001113 -0.000000662 -0.000000534 21 6 -0.000001201 -0.000000863 -0.000000608 22 6 -0.000001613 -0.000001429 -0.000000675 23 6 -0.000001696 -0.000001928 -0.000000717 24 6 -0.000001707 -0.000001678 -0.000000883 25 6 -0.000001336 -0.000001124 -0.000000623 26 6 0.000000645 0.000000686 0.000000213 27 6 0.000000426 0.000000418 0.000000276 28 6 0.000000708 0.000000769 0.000000222 29 6 0.000001153 0.000001250 0.000000507 30 6 0.000001290 0.000001516 0.000000648 31 6 0.000001055 0.000001307 0.000000379 32 1 0.000001738 -0.000001592 0.000001078 33 1 0.000002049 0.000000519 0.000001033 34 1 -0.000000288 -0.000000308 -0.000000160 35 1 0.000000238 0.000001415 0.000000008 36 1 -0.000000724 0.000000519 -0.000000445 37 1 -0.000000999 -0.000000553 -0.000000487 38 1 -0.000001569 -0.000001662 -0.000000655 39 1 -0.000001793 -0.000002071 -0.000000794 40 1 -0.000001273 -0.000000950 -0.000000580 41 1 0.000000122 0.000000033 0.000000088 42 1 0.000001346 0.000001463 0.000000583 43 1 0.000001648 0.000001958 0.000000708 44 1 0.000001070 0.000000626 0.000000513 45 1 0.000000607 -0.000000158 0.000000322 46 1 -0.000000867 0.000000755 -0.000000542 47 1 -0.000000838 0.000001585 -0.000000596 48 1 -0.000000375 0.000001408 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000044 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.50D-11 DEPred=-1.45D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.66020948D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38292 0.61708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 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D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.251686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090846 6.694012 2 9 0 -1.723570 11.016847 3.033703 3 9 0 2.311084 9.211224 -0.086310 4 8 0 1.182469 8.320952 4.470131 5 7 0 1.081533 11.278823 4.989412 6 7 0 2.355155 11.067802 5.378245 7 7 0 2.183456 13.004706 4.225257 8 7 0 -0.474355 7.323292 6.509528 9 7 0 3.564421 4.011017 12.041781 10 6 0 2.971846 12.129524 4.897513 11 6 0 1.001225 12.430688 4.301014 12 6 0 0.044779 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252292 8.309446 4.388236 15 6 0 -1.246132 7.079331 3.480130 16 6 0 -1.420544 7.885673 5.816486 17 6 0 -2.169508 7.369005 8.064575 18 6 0 -0.874058 7.026976 7.792591 19 6 0 2.813719 4.524069 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191063 6.311962 10.084733 22 6 0 0.701822 5.700188 10.942721 23 6 0 1.886970 5.155124 10.439304 24 6 0 2.162987 5.231892 9.071955 25 6 0 1.260676 5.843336 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305865 9.653686 0.684412 29 6 0 0.399078 10.549145 0.148834 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028204 12.281049 5.043833 33 1 0 0.073639 12.798907 3.895188 34 1 0 1.028593 7.882518 5.322466 35 1 0 -2.084131 8.959725 4.117380 36 1 0 -2.727618 7.220863 8.972582 37 1 0 -1.093659 6.747443 10.489824 38 1 0 0.493890 5.647060 12.001426 39 1 0 3.079475 4.810963 8.684753 40 1 0 1.467156 5.898126 7.163151 41 1 0 1.944557 8.498202 2.371684 42 1 0 0.505969 10.884640 -0.871750 43 1 0 -1.366773 11.708200 0.598870 44 1 0 -0.910051 10.827569 5.197705 45 1 0 0.190136 9.913120 6.237514 46 1 0 -0.388019 6.452609 3.714425 47 1 0 -2.155311 6.497324 3.620380 48 1 0 -1.183262 7.378029 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777815 0.000000 5 N 5.378459 3.429582 5.616913 3.004803 0.000000 6 N 6.182116 4.704835 5.771497 3.121706 1.348271 7 N 7.489354 4.542713 5.744250 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577360 13.255323 9.032116 10.426967 10 C 7.350258 5.172888 5.813052 4.229627 2.074951 11 C 6.307651 3.321074 5.597257 4.117205 1.344296 12 C 3.965844 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753680 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296266 17 C 1.712975 6.230191 9.481898 5.006194 5.942438 18 C 2.538971 6.267994 8.774574 4.116116 5.455304 19 C 8.173560 11.465561 12.345007 8.002623 9.420412 20 C 3.976234 7.543410 9.508923 4.793167 6.229242 21 C 4.690851 8.614032 10.868145 6.119345 7.228520 22 C 6.061819 9.833715 11.685744 6.999560 8.167450 23 C 6.750437 10.111317 11.288063 6.793365 8.237096 24 C 6.282528 9.221253 9.986532 5.628542 7.375776 25 C 4.970174 7.911067 9.025908 4.496448 6.326413 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820060 2.344409 3.600930 4.776706 4.389519 31 C 5.518320 1.357313 4.053500 3.666055 3.355978 32 H 8.263896 6.222679 6.220185 4.910164 3.112923 33 H 6.232699 2.673547 5.807749 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119543 10.555263 6.063913 6.844144 37 H 4.413465 8.615006 11.380558 6.625208 7.451134 38 H 6.757563 10.685121 12.732589 8.021486 9.012792 39 H 7.105234 9.670398 9.842980 5.803593 7.712362 40 H 4.909902 7.309882 8.015205 3.633660 5.815990 41 H 6.505838 4.498556 2.585435 2.239571 3.915248 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396022 3.345315 2.052662 45 H 3.617037 3.891644 6.706849 2.577473 2.053653 46 H 4.227981 4.804097 5.416705 2.555040 5.203606 47 H 3.541507 4.577847 6.407300 3.897239 5.934151 48 H 4.647017 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675351 0.000000 9 N 9.780759 11.995480 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830599 0.000000 11 C 2.202501 1.316399 5.756766 11.720934 2.080831 12 C 2.435732 3.585620 3.288211 9.919177 3.463119 13 C 3.210723 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699123 6.886752 3.135666 10.288724 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176397 17 C 6.431955 8.090104 2.300827 7.744172 7.689366 18 C 5.708341 7.603125 1.376160 6.844832 7.014873 19 C 8.852871 11.076974 6.466732 1.158931 9.957787 20 C 6.183378 8.269088 2.455417 5.378752 7.478787 21 C 7.159069 9.206770 3.726277 4.819548 8.411615 22 C 7.906212 10.033720 4.865292 3.500815 9.112294 23 C 7.797005 10.015898 5.071484 2.586650 8.973888 24 C 6.909288 9.160105 4.230315 3.503487 8.102934 25 C 6.047931 8.252715 2.851617 4.822716 7.313936 26 C 3.660008 4.168026 4.416993 11.331581 4.287131 27 C 4.040342 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953492 6.521647 12.881406 5.162895 29 C 5.607314 5.082421 7.185223 13.935878 5.627316 30 C 5.335907 4.756028 6.661274 13.759926 5.457772 31 C 4.413718 4.287569 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855702 10.843422 1.077154 33 H 3.225135 2.145373 6.092407 12.481168 3.138843 34 H 3.450929 5.364176 1.995169 8.158930 4.689764 35 H 5.073562 5.880970 3.315367 10.917508 6.018235 36 H 7.317976 8.950339 3.339809 7.701484 8.554825 37 H 7.529147 9.441272 4.069140 5.620881 8.761796 38 H 8.758726 10.837822 5.823075 3.479428 9.931173 39 H 7.113766 9.371626 4.865502 3.484928 8.241123 40 H 5.540756 7.723197 2.495554 5.635666 6.799083 41 H 3.976285 4.878666 4.934906 10.782837 4.541105 42 H 6.520389 5.769586 8.253938 14.945237 6.396458 43 H 6.091410 5.237913 7.413480 14.645938 6.122047 44 H 3.279005 3.905812 3.767050 10.645546 4.105402 45 H 2.599796 4.192899 2.687517 8.939247 3.800784 46 H 5.620792 7.057152 2.928846 9.535618 6.701921 47 H 6.657602 7.844540 3.443110 10.479363 7.722726 48 H 5.898797 6.796931 4.135815 11.232184 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059644 4.642831 4.775280 3.903996 4.685474 18 C 6.701335 4.261539 4.243360 3.657516 4.328798 19 C 10.728979 8.843290 8.894507 8.885685 9.193783 20 C 7.539327 5.241582 5.256565 4.914256 5.440706 21 C 8.503632 6.289264 6.503716 6.129130 6.732221 22 C 9.460525 7.365752 7.566237 7.320387 7.834974 23 C 9.560176 7.552848 7.595948 7.511334 7.870769 24 C 8.714024 6.707575 6.562465 6.562979 6.804677 25 C 7.670158 5.508660 5.308902 5.204922 5.503916 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986442 3.631132 2.524537 3.557026 3.573420 28 C 4.569940 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929066 5.585214 5.825829 4.937391 5.690506 37 H 8.659629 6.449487 6.798057 6.300349 7.019202 38 H 10.274792 8.229374 8.528034 8.252159 8.814282 39 H 9.033077 7.165547 6.900355 7.033039 7.137539 40 H 7.147257 5.020214 4.586400 4.572747 4.724597 41 H 4.480696 3.884816 2.719075 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478331 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743692 27 C 4.831656 7.194111 6.541547 10.561882 7.379019 28 C 6.074319 8.471410 7.885295 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922798 9.527379 30 C 5.825089 8.127482 7.909771 12.699383 9.051040 31 C 4.495734 6.774636 6.558646 11.440324 7.717162 32 H 7.043095 8.465500 7.693707 10.053670 7.990198 33 H 5.483050 7.204119 7.028731 11.452357 8.019248 34 H 2.498467 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821049 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665087 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284531 9.832548 6.940996 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568335 9.808872 44 H 3.049302 4.665494 4.602090 9.545804 5.747067 45 H 2.623375 3.921555 3.446825 7.860621 4.308936 46 H 2.745622 4.789289 4.146995 8.477264 5.020546 47 H 2.700051 4.528896 4.396531 9.376491 5.559692 48 H 3.427317 5.715035 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012204 9.055102 9.015263 7.911956 6.700149 27 C 8.711425 9.628443 9.393110 8.173878 7.079432 28 C 10.088307 11.010355 10.757912 9.520388 8.445689 29 C 10.817766 11.836892 11.713371 10.535968 9.383824 30 C 10.270435 11.383245 11.420367 10.341294 9.107795 31 C 8.912959 10.044802 10.136567 9.106820 7.846101 32 H 8.879352 9.442956 9.191018 8.330391 7.694246 33 H 8.970005 10.022682 10.224531 9.403403 8.276875 34 H 5.160755 6.037930 5.861529 4.729834 3.552037 35 H 6.797328 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237330 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296484 9.101425 8.733040 7.457219 6.460438 42 H 11.892845 12.903434 12.754390 11.557531 10.424631 43 H 10.976487 12.139627 12.262291 11.233651 9.970244 44 H 6.692585 7.867234 8.214275 7.467595 6.220806 45 H 5.283441 6.336370 6.570602 5.817223 4.652494 46 H 6.374904 7.348616 7.216858 6.058127 4.837750 47 H 6.758734 7.900336 8.039855 7.068853 5.767814 48 H 7.786845 8.873843 8.856178 7.736189 6.466007 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329209 33 H 3.348085 4.237518 4.660458 4.382066 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105494 37 H 8.309239 9.146115 10.504763 11.118330 10.448030 38 H 10.029821 10.650177 12.032754 12.826666 12.324547 39 H 8.139308 8.219524 9.518567 10.628883 10.573984 40 H 5.883797 6.142755 7.490281 8.483714 8.304177 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331265 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310300 8.046213 5.279228 5.197182 37 H 9.072881 9.301241 9.026185 5.700345 6.817864 38 H 10.971877 10.242524 10.818347 7.063405 8.931861 39 H 9.411352 8.364124 9.786839 4.994551 8.045865 40 H 7.099397 7.196678 7.761587 2.741946 5.591221 41 H 3.357700 5.078573 4.931273 3.150425 4.414837 42 H 3.376614 7.024971 5.155096 6.903201 5.941829 43 H 2.128704 7.013674 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279468 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756028 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843082 10.147186 7.398554 5.472336 42 H 10.990460 12.196744 13.897880 11.612030 9.505201 43 H 9.597246 11.068634 13.046753 11.520525 9.212920 44 H 5.528252 6.684883 8.665988 8.017192 5.814937 45 H 4.821010 5.454519 7.177341 6.353681 4.313671 46 H 5.806217 6.818422 8.372638 6.278748 3.955103 47 H 5.431124 6.955496 8.830807 7.476274 5.102209 48 H 6.719073 8.079679 9.865094 7.988527 5.618497 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187558 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900835 48 H 3.322963 5.107477 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245731771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847461014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000004 0.000011 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2228 1325. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000371 0.000001185 -0.000000210 2 9 0.000001183 0.000001557 0.000000561 3 9 0.000000473 0.000000479 0.000000299 4 8 -0.000000048 -0.000000146 -0.000000003 5 7 0.000001411 -0.000000353 0.000000818 6 7 0.000001134 -0.000000832 0.000000607 7 7 0.000002209 -0.000000479 0.000001161 8 7 -0.000000612 0.000000107 -0.000000228 9 7 -0.000002392 -0.000003016 -0.000001035 10 6 0.000001589 -0.000001160 0.000001037 11 6 0.000001770 0.000000000 0.000000973 12 6 0.000000857 0.000000220 0.000000420 13 6 0.000000349 0.000000365 0.000000194 14 6 -0.000000033 0.000000988 -0.000000170 15 6 -0.000000567 0.000001198 -0.000000401 16 6 -0.000000174 0.000000635 -0.000000117 17 6 -0.000000633 0.000000482 -0.000000361 18 6 -0.000000717 0.000000033 -0.000000633 19 6 -0.000001806 -0.000002747 -0.000000630 20 6 -0.000001136 -0.000000675 -0.000000494 21 6 -0.000001233 -0.000000883 -0.000000601 22 6 -0.000001659 -0.000001451 -0.000000644 23 6 -0.000001791 -0.000001880 -0.000000809 24 6 -0.000001617 -0.000001683 -0.000000872 25 6 -0.000001371 -0.000001053 -0.000000674 26 6 0.000000683 0.000000644 0.000000312 27 6 0.000000513 0.000000421 0.000000118 28 6 0.000000739 0.000000711 0.000000293 29 6 0.000001181 0.000001233 0.000000510 30 6 0.000001341 0.000001564 0.000000466 31 6 0.000000973 0.000001331 0.000000436 32 1 0.000001723 -0.000001574 0.000001056 33 1 0.000001936 0.000000542 0.000001006 34 1 -0.000000300 -0.000000269 -0.000000147 35 1 0.000000217 0.000001462 -0.000000011 36 1 -0.000000742 0.000000532 -0.000000453 37 1 -0.000001010 -0.000000605 -0.000000496 38 1 -0.000001580 -0.000001698 -0.000000653 39 1 -0.000001772 -0.000002035 -0.000000788 40 1 -0.000001258 -0.000000917 -0.000000564 41 1 0.000000092 0.000000030 0.000000067 42 1 0.000001330 0.000001469 0.000000596 43 1 0.000001641 0.000001973 0.000000716 44 1 0.000001006 0.000000648 0.000000505 45 1 0.000000595 -0.000000135 0.000000330 46 1 -0.000000870 0.000000761 -0.000000532 47 1 -0.000000858 0.000001582 -0.000000593 48 1 -0.000000396 0.000001439 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000049 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.50D-11 DEPred=-2.25D-11 R=-6.66D-01 Trust test=-6.66D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.12634547D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53692 0.46308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -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 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.081836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900804 8.090835 6.694009 2 9 0 -1.723566 11.016853 3.033708 3 9 0 2.311076 9.211219 -0.086314 4 8 0 1.182467 8.320946 4.470128 5 7 0 1.081539 11.278818 4.989411 6 7 0 2.355163 11.067792 5.378238 7 7 0 2.183465 13.004699 4.225257 8 7 0 -0.474356 7.323295 6.509529 9 7 0 3.564426 4.011033 12.041786 10 6 0 2.971855 12.129513 4.897507 11 6 0 1.001233 12.430685 4.301017 12 6 0 0.044784 10.309818 5.235368 13 6 0 0.064244 9.133171 4.230340 14 6 0 -1.252294 8.309448 4.388236 15 6 0 -1.246140 7.079335 3.480129 16 6 0 -1.420546 7.885673 5.816486 17 6 0 -2.169513 7.368995 8.064572 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813723 4.524082 11.323214 20 6 0 0.071478 6.388578 8.713489 21 6 0 -0.191074 6.311946 10.084731 22 6 0 0.701813 5.700175 10.942719 23 6 0 1.886972 5.155132 10.439307 24 6 0 2.162998 5.231917 9.071960 25 6 0 1.260686 5.843357 8.221581 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216689 9.193189 1.984999 28 6 0 1.305860 9.653684 0.684411 29 6 0 0.399076 10.549147 0.148835 30 6 0 -0.633364 11.001704 0.958260 31 6 0 -0.719154 10.539123 2.255745 32 1 0 4.028214 12.281035 5.043823 33 1 0 0.073647 12.798908 3.895195 34 1 0 1.028591 7.882514 5.322464 35 1 0 -2.084132 8.959730 4.117383 36 1 0 -2.727625 7.220849 8.972577 37 1 0 -1.093679 6.747410 10.489819 38 1 0 0.493874 5.647034 12.001423 39 1 0 3.079495 4.811004 8.684761 40 1 0 1.467173 5.898159 7.163158 41 1 0 1.944552 8.498196 2.371680 42 1 0 0.505966 10.884643 -0.871749 43 1 0 -1.366770 11.708207 0.598875 44 1 0 -0.910045 10.827569 5.197708 45 1 0 0.190142 9.913116 6.237514 46 1 0 -0.388028 6.452610 3.714420 47 1 0 -2.155320 6.497329 3.620380 48 1 0 -1.183272 7.378034 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831695 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378471 3.429580 5.616913 3.004804 0.000000 6 N 6.182128 4.704832 5.771493 3.121705 1.348271 7 N 7.489366 4.542711 5.744251 4.795780 2.185598 8 N 2.551627 5.223431 7.404595 2.810609 4.514170 9 N 9.329669 12.577355 13.255325 9.032114 10.426956 10 C 7.350270 5.172886 5.813049 4.229627 2.074951 11 C 6.307662 3.321073 5.597260 4.117207 1.344296 12 C 3.965855 2.911060 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469756 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481899 5.006197 5.942447 18 C 2.538971 6.267995 8.774574 4.116117 5.455306 19 C 8.173561 11.465557 12.345009 8.002622 9.420402 20 C 3.976234 7.543409 9.508924 4.793167 6.229239 21 C 4.690851 8.614036 10.868150 6.119351 7.228530 22 C 6.061819 9.833717 11.685749 6.999565 8.167455 23 C 6.750438 10.111313 11.288064 6.793365 8.237088 24 C 6.282529 9.221245 9.986529 5.628535 7.375756 25 C 4.970175 7.911059 9.025904 4.496440 6.326394 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606996 29 C 7.731223 3.612043 2.345440 4.924647 4.942606 30 C 6.820063 2.344410 3.600930 4.776706 4.389518 31 C 5.518324 1.357313 4.053500 3.666056 3.355976 32 H 8.263909 6.222676 6.220180 4.910163 3.112923 33 H 6.232709 2.673547 5.807755 4.648889 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347109 4.019961 36 H 2.445146 7.119547 10.555263 6.063916 6.844155 37 H 4.413465 8.615016 11.380566 6.625219 7.451155 38 H 6.757562 10.685125 12.732597 8.021494 9.012804 39 H 7.105235 9.670386 9.842973 5.803580 7.712332 40 H 4.909904 7.309870 8.015197 3.633643 5.815959 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902530 43 H 7.251848 2.556108 4.497887 5.740971 5.045335 44 H 3.700237 2.319600 6.396022 3.345315 2.052662 45 H 3.617049 3.891644 6.706849 2.577473 2.053653 46 H 4.227975 4.804097 5.416702 2.555039 5.203605 47 H 3.541497 4.577848 6.407299 3.897239 5.934151 48 H 4.647011 3.727067 4.682895 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675348 0.000000 9 N 9.780748 11.995467 7.608464 0.000000 10 C 1.318584 1.356256 6.129822 10.830586 0.000000 11 C 2.202501 1.316399 5.756763 11.720922 2.080831 12 C 2.435731 3.585620 3.288208 9.919168 3.463119 13 C 3.210722 4.413599 2.959805 9.975283 4.228165 14 C 4.647829 5.820343 2.465272 10.012692 5.718015 15 C 5.699122 6.886752 3.135670 10.288732 6.730880 16 C 4.957209 6.459516 1.300712 8.866631 6.176398 17 C 6.431965 8.090113 2.300827 7.744172 7.689376 18 C 5.708344 7.603127 1.376160 6.844832 7.014876 19 C 8.852862 11.076962 6.466733 1.158931 9.957776 20 C 6.183377 8.269086 2.455417 5.378752 7.478786 21 C 7.159083 9.206781 3.726278 4.819549 8.411629 22 C 7.906220 10.033727 4.865293 3.500815 9.112303 23 C 7.796997 10.015889 5.071485 2.586650 8.973879 24 C 6.909265 9.160082 4.230314 3.503488 8.102910 25 C 6.047909 8.252694 2.851616 4.822717 7.313914 26 C 3.660005 4.168026 4.416992 11.331579 4.287129 27 C 4.040338 4.525596 5.179528 11.554462 4.492807 28 C 5.013258 4.953492 6.521647 12.881406 5.162892 29 C 5.607310 5.082420 7.185223 13.935877 5.627312 30 C 5.335904 4.756026 6.661273 13.759923 5.457768 31 C 4.413715 4.287568 5.338179 12.519250 4.809553 32 H 2.093536 2.144024 6.855700 10.843409 1.077154 33 H 3.225135 2.145373 6.092404 12.481155 3.138843 34 H 3.450927 5.364176 1.995169 8.158929 4.689762 35 H 5.073561 5.880970 3.315367 10.917508 6.018234 36 H 7.317990 8.950351 3.339809 7.701485 8.554838 37 H 7.529174 9.441297 4.069142 5.620881 8.761824 38 H 8.758743 10.837837 5.823077 3.479429 9.931191 39 H 7.113730 9.371590 4.865501 3.484929 8.241084 40 H 5.540719 7.723163 2.495552 5.635666 6.799045 41 H 3.976282 4.878668 4.934906 10.782837 4.541103 42 H 6.520384 5.769585 8.253938 14.945236 6.396454 43 H 6.091406 5.237911 7.413480 14.645935 6.122043 44 H 3.279005 3.905811 3.767046 10.645537 4.105402 45 H 2.599797 4.192899 2.687513 8.939237 3.800785 46 H 5.620790 7.057152 2.928852 9.535629 6.701920 47 H 6.657601 7.844540 3.443115 10.479373 7.722725 48 H 5.898795 6.796931 4.135819 11.232193 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059652 4.642838 4.775283 3.903996 4.685471 18 C 6.701336 4.261540 4.243361 3.657516 4.328799 19 C 10.728968 8.843282 8.894504 8.885686 9.193791 20 C 7.539324 5.241579 5.256564 4.914257 5.440709 21 C 8.503641 6.289271 6.503721 6.129131 6.732222 22 C 9.460530 7.365755 7.566240 7.320388 7.834976 23 C 9.560168 7.552842 7.595946 7.511335 7.870775 24 C 8.714004 6.707559 6.562457 6.562979 6.804686 25 C 7.670139 5.508644 5.308894 5.204921 5.503925 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986444 3.631132 2.524537 3.557025 3.573419 28 C 4.569942 4.767813 3.792909 4.697814 4.577775 29 C 4.598194 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126779 6.639809 7.571105 33 H 1.077356 2.827095 3.681037 4.707065 5.884525 34 H 4.661540 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929076 5.585222 5.825832 4.937391 5.690502 37 H 8.659650 6.449504 6.798067 6.300351 7.019200 38 H 10.274803 8.229382 8.528040 8.252161 8.814283 39 H 9.033046 7.165524 6.900343 7.033039 7.137551 40 H 7.147226 5.020189 4.586385 4.572746 4.724610 41 H 4.480699 3.884817 2.719075 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165348 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192423 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541547 10.561882 7.379020 28 C 6.074319 8.471411 7.885295 11.906747 8.755040 29 C 6.521302 8.908979 8.511967 12.922797 9.527379 30 C 5.825090 8.127484 7.909772 12.699381 9.051039 31 C 4.495735 6.774639 6.558647 11.440321 7.717162 32 H 7.043096 8.465511 7.693710 10.053659 7.990197 33 H 5.483051 7.204125 7.028731 11.452346 8.019245 34 H 2.498467 4.243904 3.233196 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595801 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871970 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832548 6.940997 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468240 8.672358 8.596874 13.568332 9.808872 44 H 3.049304 4.665502 4.602090 9.545796 5.747064 45 H 2.623377 3.921564 3.446826 7.860612 4.308933 46 H 2.745622 4.789287 4.146998 8.477274 5.020551 47 H 2.700050 4.528890 4.396531 9.376500 5.559696 48 H 3.427317 5.715032 5.377690 10.154617 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015262 7.911949 6.700142 27 C 8.711430 9.628448 9.393110 8.173873 7.079426 28 C 10.088312 11.010359 10.757912 9.520383 8.445684 29 C 10.817771 11.836896 11.713370 10.535963 9.383819 30 C 10.270439 11.383248 11.420366 10.341287 9.107789 31 C 8.912964 10.044804 10.136565 9.106813 7.846094 32 H 8.879367 9.442967 9.191009 8.330365 7.694222 33 H 8.970011 10.022684 10.224522 9.403384 8.276858 34 H 5.160760 6.037935 5.861528 4.729827 3.552029 35 H 6.797328 8.060484 8.379222 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296490 9.101430 8.733041 7.457215 6.460433 42 H 11.892850 12.903438 12.754390 11.557526 10.424626 43 H 10.976491 12.139629 12.262289 11.233645 9.970238 44 H 6.692590 7.867236 8.214268 7.467580 6.220792 45 H 5.283449 6.336374 6.570594 5.817205 4.652476 46 H 6.374906 7.348620 7.216867 6.058140 4.837762 47 H 6.758732 7.900337 8.039862 7.068866 5.767827 48 H 7.786847 8.873846 8.856185 7.736198 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176855 5.176473 5.772232 6.334902 6.329204 33 H 3.348089 4.237523 4.660463 4.382071 3.515024 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235675 8.262808 9.533173 9.935404 9.105497 37 H 8.309249 9.146125 10.504773 11.118339 10.448039 38 H 10.029827 10.650184 12.032761 12.826673 12.324553 39 H 8.139297 8.219514 9.518558 10.628874 10.573974 40 H 5.883785 6.142743 7.490271 8.483704 8.304167 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721979 5.487672 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449095 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774525 0.000000 33 H 2.902233 4.150439 0.000000 34 H 4.417799 5.331263 5.207681 0.000000 35 H 2.797025 7.017845 4.409611 3.507372 0.000000 36 H 7.756336 9.310314 8.046221 5.279231 5.197182 37 H 9.072890 9.301272 9.026203 5.700354 6.817866 38 H 10.971883 10.242544 10.818355 7.063411 8.931862 39 H 9.411341 8.364082 9.786812 4.994539 8.045863 40 H 7.099385 7.196639 7.761561 2.741928 5.591219 41 H 3.357700 5.078569 4.931278 3.150425 4.414837 42 H 3.376614 7.024965 5.155101 6.903201 5.941829 43 H 2.128704 7.013669 3.759010 6.533451 4.522017 44 H 2.962227 5.150014 2.559368 3.528062 2.456504 45 H 4.131972 4.665055 3.718578 2.379844 3.252111 46 H 4.351663 7.432431 6.365635 2.576284 3.053653 47 H 4.501212 8.585659 6.689821 3.866926 2.513065 48 H 3.200020 7.616000 5.753003 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843092 10.147194 7.398546 5.472325 42 H 10.990462 12.196753 13.897886 11.612021 9.505191 43 H 9.597250 11.068643 13.046759 11.520514 9.212909 44 H 5.528261 6.684898 8.665994 8.017171 5.814915 45 H 4.821020 5.454538 7.177350 6.353655 4.313642 46 H 5.806214 6.818422 8.372641 6.278763 3.955120 47 H 5.431116 6.955488 8.830805 7.476292 5.102229 48 H 6.719069 8.079677 9.865096 7.988538 5.618509 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440115 6.187557 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900835 48 H 3.322963 5.107477 4.707067 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245628332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847357584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2410 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1272 226. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001160 -0.000000251 2 9 0.000001276 0.000001507 0.000000494 3 9 0.000000576 0.000000442 0.000000222 4 8 -0.000000051 -0.000000133 -0.000000006 5 7 0.000001168 -0.000000164 0.000000677 6 7 0.000001162 -0.000000946 0.000000734 7 7 0.000002037 -0.000000602 0.000001170 8 7 -0.000000582 0.000000114 -0.000000396 9 7 -0.000002302 -0.000003093 -0.000000948 10 6 0.000001712 -0.000000958 0.000000963 11 6 0.000001871 -0.000000044 0.000000985 12 6 0.000000848 0.000000188 0.000000407 13 6 0.000000298 0.000000441 0.000000090 14 6 -0.000000063 0.000001004 -0.000000094 15 6 -0.000000601 0.000001208 -0.000000418 16 6 -0.000000403 0.000000757 -0.000000314 17 6 -0.000000664 0.000000527 -0.000000376 18 6 -0.000000791 -0.000000052 -0.000000306 19 6 -0.000002115 -0.000002526 -0.000000924 20 6 -0.000001091 -0.000000681 -0.000000513 21 6 -0.000001185 -0.000000883 -0.000000576 22 6 -0.000001497 -0.000001503 -0.000000678 23 6 -0.000001732 -0.000001930 -0.000000751 24 6 -0.000001656 -0.000001724 -0.000000722 25 6 -0.000001337 -0.000001107 -0.000000593 26 6 0.000000579 0.000000764 0.000000222 27 6 0.000000395 0.000000462 0.000000271 28 6 0.000000723 0.000000718 0.000000310 29 6 0.000001107 0.000001296 0.000000490 30 6 0.000001280 0.000001526 0.000000649 31 6 0.000001089 0.000001225 0.000000452 32 1 0.000001729 -0.000001585 0.000001080 33 1 0.000002051 0.000000483 0.000001052 34 1 -0.000000273 -0.000000300 -0.000000120 35 1 0.000000281 0.000001399 0.000000021 36 1 -0.000000727 0.000000534 -0.000000442 37 1 -0.000001005 -0.000000561 -0.000000487 38 1 -0.000001568 -0.000001658 -0.000000694 39 1 -0.000001829 -0.000002053 -0.000000791 40 1 -0.000001266 -0.000000944 -0.000000611 41 1 0.000000129 0.000000017 0.000000062 42 1 0.000001343 0.000001468 0.000000566 43 1 0.000001657 0.000001953 0.000000702 44 1 0.000001076 0.000000623 0.000000514 45 1 0.000000602 -0.000000125 0.000000344 46 1 -0.000000866 0.000000746 -0.000000538 47 1 -0.000000831 0.000001590 -0.000000601 48 1 -0.000000392 0.000001420 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000029 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -4.50D-11 DEPred=-1.08D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.80432535D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.337703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090871 6.694020 2 9 0 -1.723579 11.016836 3.033692 3 9 0 2.311099 9.211231 -0.086300 4 8 0 1.182475 8.320966 4.470140 5 7 0 1.081516 11.278836 4.989414 6 7 0 2.355136 11.067827 5.378263 7 7 0 2.183437 13.004719 4.225256 8 7 0 -0.474354 7.323286 6.509525 9 7 0 3.564410 4.010979 12.041768 10 6 0 2.971825 12.129549 4.897529 11 6 0 1.001209 12.430694 4.301005 12 6 0 0.044767 10.309827 5.235365 13 6 0 0.064245 9.133178 4.230342 14 6 0 -1.252287 8.309442 4.388235 15 6 0 -1.246114 7.079323 3.480135 16 6 0 -1.420540 7.885674 5.816486 17 6 0 -2.169496 7.369030 8.064583 18 6 0 -0.874052 7.026983 7.792593 19 6 0 2.813711 4.524039 11.323200 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191040 6.311996 10.084738 22 6 0 0.701842 5.700212 10.942723 23 6 0 1.886965 5.155104 10.439297 24 6 0 2.162963 5.231838 9.071941 25 6 0 1.260655 5.843292 8.221567 26 6 0 0.183187 9.635531 2.803988 27 6 0 1.216701 9.193199 1.985007 28 6 0 1.305875 9.653689 0.684417 29 6 0 0.399084 10.549139 0.148833 30 6 0 -0.633366 11.001689 0.958250 31 6 0 -0.719157 10.539113 2.255736 32 1 0 4.028180 12.281083 5.043860 33 1 0 0.073625 12.798903 3.895165 34 1 0 1.028595 7.882526 5.322471 35 1 0 -2.084130 8.959714 4.117372 36 1 0 -2.727602 7.220897 8.972594 37 1 0 -1.093615 6.747513 10.489835 38 1 0 0.493927 5.647112 12.001433 39 1 0 3.079432 4.810874 8.684733 40 1 0 1.467119 5.898055 7.163136 41 1 0 1.944569 8.498215 2.371695 42 1 0 0.505976 10.884632 -0.871752 43 1 0 -1.366778 11.708182 0.598858 44 1 0 -0.910066 10.827570 5.197698 45 1 0 0.190122 9.913130 6.237514 46 1 0 -0.387998 6.452608 3.714438 47 1 0 -2.155290 6.497311 3.620382 48 1 0 -1.183238 7.378017 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378433 3.429585 5.616916 3.004801 0.000000 6 N 6.182088 4.704841 5.771510 3.121709 1.348271 7 N 7.489328 4.542717 5.744246 4.795772 2.185598 8 N 2.551627 5.223436 7.404593 2.810612 4.514183 9 N 9.329668 12.577372 13.255318 9.032118 10.426994 10 C 7.350230 5.172895 5.813062 4.229627 2.074952 11 C 6.307626 3.321076 5.597249 4.117198 1.344296 12 C 3.965820 2.911061 5.887555 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790717 2.436166 3.824311 15 C 3.753695 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006188 5.942418 18 C 2.538971 6.267995 8.774570 4.116113 5.455301 19 C 8.173560 11.465572 12.345002 8.002626 9.420436 20 C 3.976234 7.543415 9.508919 4.793165 6.229247 21 C 4.690852 8.614026 10.868131 6.119331 7.228500 22 C 6.061819 9.833713 11.685731 6.999549 8.167440 23 C 6.750437 10.111326 11.288058 6.793366 8.237115 24 C 6.282526 9.221272 9.986536 5.628556 7.375821 25 C 4.970172 7.911084 9.025913 4.496464 6.326456 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659866 28 C 7.500249 4.068766 1.341734 4.015355 4.606999 29 C 7.731216 3.612043 2.345440 4.924648 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518312 1.357313 4.053500 3.666056 3.355981 32 H 8.263867 6.222687 6.220201 4.910165 3.112924 33 H 6.232679 2.673545 5.807731 4.648877 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413011 35 H 2.839178 2.352894 6.087049 3.347110 4.019962 36 H 2.445148 7.119534 10.555260 6.063905 6.844119 37 H 4.413467 8.614989 11.380537 6.625184 7.451087 38 H 6.757564 10.685113 12.732571 8.021469 9.012768 39 H 7.105232 9.670426 9.842992 5.803618 7.712430 40 H 4.909899 7.309909 8.015221 3.633696 5.816060 41 H 6.505836 4.498556 2.585436 2.239571 3.915248 42 H 8.755115 4.498988 2.583733 5.963711 5.902535 43 H 7.251836 2.556107 4.497887 5.740971 5.045341 44 H 3.700200 2.319600 6.396022 3.345315 2.052662 45 H 3.617008 3.891644 6.706850 2.577472 2.053652 46 H 4.227993 4.804099 5.416710 2.555041 5.203606 47 H 3.541532 4.577847 6.407300 3.897240 5.934151 48 H 4.647031 3.727070 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827769 6.675359 0.000000 9 N 9.780785 11.995512 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830627 0.000000 11 C 2.202500 1.316399 5.756775 11.720964 2.080831 12 C 2.435732 3.585620 3.288221 9.919198 3.463119 13 C 3.210728 4.413596 2.959810 9.975292 4.228168 14 C 4.647832 5.820342 2.465270 10.012688 5.718018 15 C 5.699127 6.886751 3.135655 10.288704 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431929 8.090084 2.300827 7.744171 7.689341 18 C 5.708333 7.603122 1.376160 6.844832 7.014866 19 C 8.852894 11.077002 6.466732 1.158931 9.957813 20 C 6.183380 8.269094 2.455416 5.378752 7.478790 21 C 7.159040 9.206748 3.726274 4.819549 8.411586 22 C 7.906193 10.033708 4.865290 3.500815 9.112275 23 C 7.797022 10.015920 5.071484 2.586650 8.973907 24 C 6.909339 9.160156 4.230316 3.503487 8.102987 25 C 6.047978 8.252761 2.851618 4.822716 7.313984 26 C 3.660017 4.168025 4.416995 11.331586 4.287137 27 C 4.040353 4.525591 5.179528 11.554462 4.492816 28 C 5.013275 4.953489 6.521647 12.881405 5.162905 29 C 5.607327 5.082422 7.185223 13.935880 5.627327 30 C 5.335919 4.756031 6.661275 13.759932 5.457783 31 C 4.413727 4.287572 5.338182 12.519261 4.809564 32 H 2.093536 2.144024 6.855709 10.843451 1.077154 33 H 3.225135 2.145373 6.092417 12.481199 3.138842 34 H 3.450937 5.364177 1.995170 8.158933 4.689768 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317945 8.950314 3.339809 7.701482 8.554794 37 H 7.529088 9.441220 4.069135 5.620882 8.761735 38 H 8.758689 10.837793 5.823073 3.479429 9.931134 39 H 7.113846 9.371704 4.865505 3.484928 8.241207 40 H 5.540838 7.723271 2.495557 5.635666 6.799164 41 H 3.976294 4.878660 4.934905 10.782833 4.541110 42 H 6.520402 5.769587 8.253938 14.945238 6.396471 43 H 6.091421 5.237919 7.413482 14.645946 6.122058 44 H 3.279004 3.905813 3.767061 10.645570 4.105402 45 H 2.599793 4.192900 2.687529 8.939271 3.800783 46 H 5.620796 7.057151 2.928831 9.535592 6.701924 47 H 6.657605 7.844538 3.443099 10.479340 7.722728 48 H 5.898802 6.796929 4.135805 11.232163 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477733 17 C 7.059627 4.642814 4.775272 3.903996 4.685481 18 C 6.701334 4.261538 4.243358 3.657515 4.328794 19 C 10.729006 8.843310 8.894513 8.885682 9.193765 20 C 7.539335 5.241589 5.256566 4.914255 5.440696 21 C 8.503616 6.289250 6.503706 6.129126 6.732217 22 C 9.460518 7.365747 7.566230 7.320383 7.834966 23 C 9.560198 7.552865 7.595953 7.511332 7.870752 24 C 8.714071 6.707611 6.562481 6.562978 6.804653 25 C 7.670201 5.508695 5.308920 5.204922 5.503893 26 C 3.274623 2.526942 1.516902 2.515737 3.005707 27 C 3.986434 3.631132 2.524537 3.557026 3.573421 28 C 4.569933 4.767813 3.792909 4.697814 4.577777 29 C 4.598188 5.104471 4.333103 5.071075 5.083687 30 C 3.985963 4.385459 3.832046 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681028 4.707061 5.884518 34 H 4.661542 2.620553 1.920117 2.501495 3.035397 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929045 5.585195 5.825821 4.937392 5.690515 37 H 8.659586 6.449453 6.798035 6.300343 7.019205 38 H 10.274770 8.229358 8.528021 8.252154 8.814277 39 H 9.033146 7.165599 6.900381 7.033040 7.137509 40 H 7.147323 5.020271 4.586432 4.572748 4.724566 41 H 4.480686 3.884816 2.719074 3.784436 3.663653 42 H 5.421529 6.151423 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453683 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766973 2.156115 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743692 27 C 4.831656 7.194107 6.541544 10.561881 7.379017 28 C 6.074319 8.471406 7.885292 11.906745 8.755036 29 C 6.521301 8.908974 8.511964 12.922799 9.527377 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717164 32 H 7.043091 8.465473 7.693698 10.053695 7.990198 33 H 5.483048 7.204107 7.028733 11.452386 8.019259 34 H 2.498464 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583379 2.142896 41 H 4.854457 7.114041 6.284527 9.832544 6.940992 42 H 7.578769 9.968736 9.584196 13.946313 10.596232 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049301 4.665480 4.602091 9.545826 5.747076 45 H 2.623371 3.921534 3.446822 7.860644 4.308944 46 H 2.745620 4.789293 4.146987 8.477239 5.020530 47 H 2.700053 4.528910 4.396529 9.376470 5.559682 48 H 3.427317 5.715042 5.377684 10.154590 6.478353 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055094 9.015266 7.911970 6.700162 27 C 8.711412 9.628432 9.393109 8.173887 7.079441 28 C 10.088295 11.010344 10.757910 9.520396 8.445697 29 C 10.817756 11.836884 11.713371 10.535978 9.383834 30 C 10.270426 11.383239 11.420371 10.341307 9.107807 31 C 8.912951 10.044796 10.136572 9.106835 7.846116 32 H 8.879317 9.442932 9.191035 8.330447 7.694295 33 H 8.969995 10.022681 10.224555 9.403447 8.276915 34 H 5.160742 6.037921 5.861530 4.729848 3.552053 35 H 6.797326 8.060483 8.379223 7.515491 6.143621 36 H 2.914981 4.237331 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296470 9.101412 8.733036 7.457226 6.460446 42 H 11.892834 12.903425 12.754390 11.557540 10.424639 43 H 10.976479 12.139622 12.262297 11.233666 9.970258 44 H 6.692576 7.867233 8.214294 7.467630 6.220840 45 H 5.283425 6.336365 6.570622 5.817266 4.652536 46 H 6.374895 7.348602 7.216835 6.058096 4.837720 47 H 6.758737 7.900332 8.039836 7.068821 5.767784 48 H 7.786840 8.873834 8.856161 7.736165 6.465986 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176867 5.176488 5.772252 6.334924 6.329223 33 H 3.348073 4.237502 4.660441 4.382050 3.515008 34 H 3.182844 3.590532 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235665 8.262801 9.533168 9.935398 9.105489 37 H 8.309218 9.146094 10.504743 11.118311 10.448012 38 H 10.029808 10.650161 12.032738 12.826652 12.324536 39 H 8.139331 8.219542 9.518583 10.628901 10.574005 40 H 5.883823 6.142777 7.490300 8.483734 8.304199 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721986 5.487678 5.324558 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902220 4.150439 0.000000 34 H 4.417800 5.331270 5.207680 0.000000 35 H 2.797024 7.017849 4.409609 3.507371 0.000000 36 H 7.756326 9.310265 8.046198 5.279220 5.197184 37 H 9.072862 9.301173 9.026153 5.700322 6.817861 38 H 10.971866 10.242478 10.818334 7.063390 8.931860 39 H 9.411376 8.364216 9.786901 4.994575 8.045869 40 H 7.099422 7.196764 7.761646 2.741984 5.591225 41 H 3.357700 5.078581 4.931258 3.150423 4.414837 42 H 3.376614 7.024989 5.155081 6.903201 5.941828 43 H 2.128704 7.013689 3.758999 6.533451 4.522015 44 H 2.962227 5.150014 2.559373 3.528067 2.456505 45 H 4.131973 4.665052 3.718582 2.379852 3.252111 46 H 4.351667 7.432437 6.365628 2.576272 3.053653 47 H 4.501211 8.585664 6.689815 3.866918 2.513064 48 H 3.200022 7.616007 5.752994 3.671858 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279479 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941578 2.469164 0.000000 41 H 8.187344 8.843060 10.147167 7.398570 5.472358 42 H 10.990457 12.196725 13.897865 11.612046 9.505218 43 H 9.597241 11.068617 13.046743 11.520547 9.212942 44 H 5.528234 6.684854 8.665977 8.017240 5.814987 45 H 4.820985 5.454479 7.177323 6.353740 4.313737 46 H 5.806223 6.818421 8.372628 6.278709 3.955061 47 H 5.431141 6.955511 8.830810 7.476231 5.102163 48 H 6.719082 8.079679 9.865088 7.988497 5.618468 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440122 6.187561 4.648969 4.321499 47 H 4.729872 6.819838 6.074910 4.773851 4.900833 48 H 3.322961 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245393801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847123021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000000 0.000016 -0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 0.000001170 -0.000000212 2 9 0.000001229 0.000001534 0.000000518 3 9 0.000000550 0.000000456 0.000000251 4 8 -0.000000117 -0.000000151 -0.000000064 5 7 0.000001513 -0.000000273 0.000000636 6 7 0.000001072 -0.000000836 0.000000811 7 7 0.000002082 -0.000000408 0.000001288 8 7 -0.000000565 0.000000173 -0.000000336 9 7 -0.000002342 -0.000003081 -0.000000972 10 6 0.000001646 -0.000001283 0.000000859 11 6 0.000001806 0.000000048 0.000000962 12 6 0.000000800 0.000000181 0.000000447 13 6 0.000000414 0.000000328 0.000000120 14 6 -0.000000154 0.000000952 -0.000000114 15 6 -0.000000544 0.000001227 -0.000000431 16 6 -0.000000157 0.000000661 -0.000000215 17 6 -0.000000695 0.000000476 -0.000000412 18 6 -0.000000799 0.000000009 -0.000000437 19 6 -0.000002015 -0.000002542 -0.000000846 20 6 -0.000001099 -0.000000684 -0.000000526 21 6 -0.000001225 -0.000000891 -0.000000540 22 6 -0.000001492 -0.000001534 -0.000000647 23 6 -0.000001776 -0.000001919 -0.000000800 24 6 -0.000001574 -0.000001748 -0.000000666 25 6 -0.000001355 -0.000001053 -0.000000647 26 6 0.000000601 0.000000736 0.000000319 27 6 0.000000479 0.000000469 0.000000122 28 6 0.000000724 0.000000675 0.000000407 29 6 0.000001124 0.000001285 0.000000484 30 6 0.000001332 0.000001566 0.000000479 31 6 0.000001027 0.000001239 0.000000520 32 1 0.000001713 -0.000001572 0.000001062 33 1 0.000001954 0.000000492 0.000001020 34 1 -0.000000294 -0.000000254 -0.000000097 35 1 0.000000270 0.000001441 0.000000003 36 1 -0.000000744 0.000000554 -0.000000449 37 1 -0.000001019 -0.000000601 -0.000000500 38 1 -0.000001584 -0.000001676 -0.000000710 39 1 -0.000001835 -0.000002019 -0.000000797 40 1 -0.000001262 -0.000000918 -0.000000603 41 1 0.000000109 0.000000012 0.000000032 42 1 0.000001326 0.000001471 0.000000584 43 1 0.000001653 0.000001963 0.000000704 44 1 0.000001032 0.000000642 0.000000511 45 1 0.000000592 -0.000000098 0.000000348 46 1 -0.000000869 0.000000752 -0.000000528 47 1 -0.000000852 0.000001581 -0.000000599 48 1 -0.000000417 0.000001449 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003081 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000035 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.09D-11 DEPred=-1.34D-11 R=-8.16D-01 Trust test=-8.16D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.72344534D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 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-0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.992906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090822 6.694003 2 9 0 -1.723563 11.016857 3.033714 3 9 0 2.311072 9.211222 -0.086317 4 8 0 1.182464 8.320938 4.470123 5 7 0 1.081546 11.278810 4.989411 6 7 0 2.355170 11.067778 5.378230 7 7 0 2.183471 13.004694 4.225262 8 7 0 -0.474357 7.323296 6.509528 9 7 0 3.564432 4.011054 12.041794 10 6 0 2.971863 12.129501 4.897501 11 6 0 1.001237 12.430682 4.301025 12 6 0 0.044788 10.309811 5.235369 13 6 0 0.064244 9.133167 4.230338 14 6 0 -1.252297 8.309447 4.388235 15 6 0 -1.246148 7.079337 3.480124 16 6 0 -1.420548 7.885669 5.816484 17 6 0 -2.169519 7.368983 8.064567 18 6 0 -0.874063 7.026969 7.792588 19 6 0 2.813727 4.524098 11.323220 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191080 6.311941 10.084729 22 6 0 0.701809 5.700175 10.942720 23 6 0 1.886974 5.155143 10.439311 24 6 0 2.163005 5.231933 9.071965 25 6 0 1.260690 5.843368 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193188 1.984996 28 6 0 1.305858 9.653687 0.684410 29 6 0 0.399076 10.549153 0.148837 30 6 0 -0.633363 11.001711 0.958264 31 6 0 -0.719152 10.539126 2.255748 32 1 0 4.028223 12.281019 5.043812 33 1 0 0.073650 12.798910 3.895212 34 1 0 1.028590 7.882509 5.322461 35 1 0 -2.084133 8.959732 4.117384 36 1 0 -2.727632 7.220833 8.972570 37 1 0 -1.093689 6.747396 10.489815 38 1 0 0.493866 5.647030 12.001422 39 1 0 3.079506 4.811028 8.684768 40 1 0 1.467181 5.898174 7.163162 41 1 0 1.944548 8.498192 2.371675 42 1 0 0.505966 10.884652 -0.871746 43 1 0 -1.366767 11.708216 0.598882 44 1 0 -0.910039 10.827565 5.197712 45 1 0 0.190148 9.913108 6.237514 46 1 0 -0.388037 6.452609 3.714412 47 1 0 -2.155330 6.497333 3.620376 48 1 0 -1.183281 7.378039 2.435284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831698 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378481 3.429579 5.616910 3.004805 0.000000 6 N 6.182140 4.704829 5.771483 3.121703 1.348271 7 N 7.489375 4.542709 5.744252 4.795784 2.185598 8 N 2.551627 5.223428 7.404597 2.810608 4.514165 9 N 9.329669 12.577347 13.255328 9.032113 10.426941 10 C 7.350281 5.172882 5.813040 4.229628 2.074951 11 C 6.307670 3.321072 5.597264 4.117212 1.344296 12 C 3.965864 2.911059 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436164 3.824310 15 C 3.753668 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942453 18 C 2.538971 6.267993 8.774577 4.116119 5.455305 19 C 8.173561 11.465550 12.345012 8.002621 9.420388 20 C 3.976234 7.543406 9.508927 4.793168 6.229234 21 C 4.690851 8.614033 10.868154 6.119354 7.228529 22 C 6.061819 9.833713 11.685753 6.999567 8.167451 23 C 6.750438 10.111307 11.288068 6.793364 8.237076 24 C 6.282529 9.221238 9.986530 5.628531 7.375739 25 C 4.970175 7.911053 9.025905 4.496436 6.326379 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500254 4.068766 1.341734 4.015355 4.606993 29 C 7.731225 3.612043 2.345440 4.924647 4.942603 30 C 6.820065 2.344409 3.600930 4.776706 4.389515 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263921 6.222672 6.220167 4.910164 3.112923 33 H 6.232715 2.673550 5.807765 4.648895 2.126930 34 H 4.167098 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119549 10.555265 6.063919 6.844163 37 H 4.413464 8.615015 11.380572 6.625224 7.451161 38 H 6.757562 10.685122 12.732602 8.021497 9.012803 39 H 7.105236 9.670378 9.842974 5.803574 7.712310 40 H 4.909904 7.309863 8.015196 3.633635 5.815939 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755122 4.498988 2.583733 5.963711 5.902526 43 H 7.251850 2.556108 4.497887 5.740971 5.045332 44 H 3.700246 2.319600 6.396021 3.345315 2.052662 45 H 3.617061 3.891644 6.706848 2.577473 2.053653 46 H 4.227970 4.804096 5.416703 2.555039 5.203606 47 H 3.541487 4.577847 6.407301 3.897239 5.934151 48 H 4.647005 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675344 0.000000 9 N 9.780734 11.995448 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830570 0.000000 11 C 2.202501 1.316399 5.756758 11.720904 2.080831 12 C 2.435731 3.585620 3.288202 9.919156 3.463119 13 C 3.210719 4.413601 2.959802 9.975279 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699120 6.886754 3.135676 10.288742 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431975 8.090119 2.300827 7.744173 7.689385 18 C 5.708346 7.603126 1.376160 6.844832 7.014878 19 C 8.852849 11.076946 6.466733 1.158931 9.957762 20 C 6.183374 8.269080 2.455417 5.378752 7.478783 21 C 7.159087 9.206780 3.726278 4.819549 8.411632 22 C 7.906220 10.033721 4.865293 3.500815 9.112302 23 C 7.796987 10.015876 5.071485 2.586650 8.973868 24 C 6.909248 9.160064 4.230314 3.503488 8.102891 25 C 6.047894 8.252679 2.851616 4.822717 7.313899 26 C 3.659999 4.168028 4.416991 11.331576 4.287125 27 C 4.040330 4.525598 5.179528 11.554462 4.492801 28 C 5.013248 4.953493 6.521648 12.881407 5.162884 29 C 5.607301 5.082419 7.185223 13.935876 5.627303 30 C 5.335896 4.756024 6.661272 13.759920 5.457760 31 C 4.413709 4.287567 5.338177 12.519246 4.809547 32 H 2.093536 2.144024 6.855697 10.843393 1.077154 33 H 3.225135 2.145373 6.092398 12.481136 3.138843 34 H 3.450923 5.364176 1.995169 8.158927 4.689760 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318002 8.950359 3.339809 7.701485 8.554850 37 H 7.529186 9.441302 4.069142 5.620881 8.761835 38 H 8.758747 10.837834 5.823077 3.479428 9.931193 39 H 7.113704 9.371566 4.865501 3.484929 8.241058 40 H 5.540696 7.723144 2.495552 5.635666 6.799023 41 H 3.976274 4.878671 4.934908 10.782840 4.541099 42 H 6.520375 5.769583 8.253938 14.945236 6.396445 43 H 6.091399 5.237908 7.413478 14.645930 6.122036 44 H 3.279006 3.905810 3.767039 10.645523 4.105402 45 H 2.599799 4.192898 2.687506 8.939222 3.800785 46 H 5.620788 7.057155 2.928860 9.535643 6.701919 47 H 6.657599 7.844541 3.443121 10.479386 7.722724 48 H 5.898792 6.796932 4.135824 11.232204 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059656 4.642843 4.775285 3.903996 4.685469 18 C 6.701334 4.261539 4.243361 3.657517 4.328803 19 C 10.728951 8.843270 8.894500 8.885687 9.193801 20 C 7.539317 5.241574 5.256563 4.914258 5.440715 21 C 8.503637 6.289269 6.503722 6.129132 6.732226 22 C 9.460522 7.365750 7.566240 7.320389 7.834983 23 C 9.560154 7.552831 7.595943 7.511336 7.870784 24 C 8.713986 6.707545 6.562452 6.562980 6.804697 25 C 7.670124 5.508631 5.308889 5.204923 5.503935 26 C 3.274633 2.526941 1.516902 2.515737 3.005705 27 C 3.986449 3.631131 2.524537 3.557026 3.573420 28 C 4.569946 4.767812 3.792909 4.697814 4.577776 29 C 4.598197 5.104469 4.333103 5.071076 5.083686 30 C 3.985966 4.385458 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681042 4.707067 5.884529 34 H 4.661541 2.620544 1.920115 2.501500 3.035411 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585229 5.825835 4.937390 5.690499 37 H 8.659652 6.449507 6.798070 6.300352 7.019202 38 H 10.274798 8.229379 8.528040 8.252162 8.814288 39 H 9.033025 7.165507 6.900336 7.033040 7.137564 40 H 7.147208 5.020172 4.586378 4.572747 4.724623 41 H 4.480704 3.884816 2.719075 3.784436 3.663653 42 H 5.421537 6.151421 5.412401 6.114783 6.040621 43 H 4.453680 5.044307 4.676125 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561882 7.379021 28 C 6.074320 8.471413 7.885297 11.906747 8.755041 29 C 6.521303 8.908980 8.511967 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699378 9.051038 31 C 4.495735 6.774640 6.558647 11.440317 7.717160 32 H 7.043098 8.465522 7.693713 10.053645 7.990195 33 H 5.483051 7.204126 7.028727 11.452329 8.019236 34 H 2.498469 4.243908 3.233197 7.104558 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.940999 42 H 7.578771 9.968743 9.584199 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568327 9.808870 44 H 3.049303 4.665505 4.602087 9.545783 5.747056 45 H 2.623379 3.921572 3.446825 7.860598 4.308926 46 H 2.745623 4.789287 4.147003 8.477287 5.020560 47 H 2.700050 4.528886 4.396534 9.376513 5.559703 48 H 3.427316 5.715031 5.377693 10.154628 6.478372 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012210 9.055106 9.015260 7.911946 6.700139 27 C 8.711433 9.628450 9.393111 8.173872 7.079425 28 C 10.088315 11.010361 10.757913 9.520383 8.445684 29 C 10.817773 11.836897 11.713370 10.535962 9.383818 30 C 10.270439 11.383247 11.420363 10.341284 9.107786 31 C 8.912963 10.044803 10.136561 9.106808 7.846090 32 H 8.879373 9.442968 9.190999 8.330346 7.694207 33 H 8.970004 10.022674 10.224507 9.403368 8.276843 34 H 5.160763 6.037936 5.861527 4.729823 3.552025 35 H 6.797327 8.060483 8.379221 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733043 7.457216 6.460433 42 H 11.892851 12.903440 12.754390 11.557526 10.424625 43 H 10.976490 12.139627 12.262285 11.233640 9.970234 44 H 6.692586 7.867229 8.214256 7.467565 6.220779 45 H 5.283447 6.336368 6.570582 5.817188 4.652460 46 H 6.374914 7.348629 7.216880 6.058155 4.837776 47 H 6.758736 7.900343 8.039873 7.068881 5.767841 48 H 7.786851 8.873853 8.856195 7.736210 6.466026 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176849 5.176465 5.772221 6.334891 6.329195 33 H 3.348097 4.237533 4.660474 4.382080 3.515032 34 H 3.182845 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235677 8.262810 9.533175 9.935405 9.105499 37 H 8.309251 9.146129 10.504777 11.118342 10.448041 38 H 10.029828 10.650188 12.032764 12.826674 12.324552 39 H 8.139292 8.219512 9.518556 10.628871 10.573969 40 H 5.883780 6.142740 7.490269 8.483702 8.304163 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721980 5.487672 5.324553 47 H 3.997924 4.616556 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774519 0.000000 33 H 2.902240 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756337 9.310328 8.046222 5.279234 5.197181 37 H 9.072891 9.301286 9.026200 5.700360 6.817865 38 H 10.971882 10.242550 10.818346 7.063414 8.931861 39 H 9.411335 8.364054 9.786791 4.994533 8.045863 40 H 7.099380 7.196616 7.761545 2.741920 5.591219 41 H 3.357700 5.078563 4.931288 3.150426 4.414838 42 H 3.376614 7.024953 5.155110 6.903202 5.941830 43 H 2.128704 7.013660 3.759016 6.533451 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456503 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351662 7.432430 6.365640 2.576289 3.053653 47 H 4.501212 8.585657 6.689824 3.866930 2.513065 48 H 3.200019 7.615997 5.753008 3.671874 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279461 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843098 10.147199 7.398545 5.472323 42 H 10.990463 12.196756 13.897888 11.612019 9.505190 43 H 9.597251 11.068643 13.046757 11.520508 9.212905 44 H 5.528265 6.684898 8.665989 8.017153 5.814900 45 H 4.821029 5.454543 7.177347 6.353634 4.313622 46 H 5.806212 6.818426 8.372649 6.278780 3.955137 47 H 5.431111 6.955488 8.830810 7.476309 5.102245 48 H 6.719066 8.079679 9.865102 7.988552 5.618521 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187556 4.648968 4.321504 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322966 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246764671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848493930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000010 -0.000021 0.000023 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2420 2151. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001190 -0.000000276 2 9 0.000001225 0.000001532 0.000000543 3 9 0.000000527 0.000000454 0.000000254 4 8 0.000000021 -0.000000151 0.000000032 5 7 0.000001010 -0.000000152 0.000000751 6 7 0.000001292 -0.000000976 0.000000618 7 7 0.000002072 -0.000000671 0.000001028 8 7 -0.000000619 0.000000024 -0.000000248 9 7 -0.000002310 -0.000003081 -0.000000968 10 6 0.000001687 -0.000000851 0.000001147 11 6 0.000001825 -0.000000085 0.000000977 12 6 0.000000799 0.000000177 0.000000424 13 6 0.000000248 0.000000550 0.000000183 14 6 0.000000078 0.000000996 -0.000000122 15 6 -0.000000591 0.000001166 -0.000000417 16 6 -0.000000455 0.000000778 -0.000000209 17 6 -0.000000476 0.000000527 -0.000000381 18 6 -0.000000764 -0.000000060 -0.000000384 19 6 -0.000002047 -0.000002617 -0.000000840 20 6 -0.000001114 -0.000000650 -0.000000593 21 6 -0.000001155 -0.000000880 -0.000000612 22 6 -0.000001566 -0.000001448 -0.000000680 23 6 -0.000001738 -0.000001896 -0.000000748 24 6 -0.000001738 -0.000001666 -0.000000862 25 6 -0.000001337 -0.000001140 -0.000000566 26 6 0.000000627 0.000000687 0.000000221 27 6 0.000000433 0.000000425 0.000000258 28 6 0.000000658 0.000000808 0.000000212 29 6 0.000001175 0.000001228 0.000000522 30 6 0.000001322 0.000001500 0.000000630 31 6 0.000001080 0.000001286 0.000000360 32 1 0.000001753 -0.000001586 0.000001078 33 1 0.000002090 0.000000500 0.000001047 34 1 -0.000000286 -0.000000304 -0.000000164 35 1 0.000000222 0.000001429 0.000000006 36 1 -0.000000736 0.000000521 -0.000000437 37 1 -0.000001017 -0.000000549 -0.000000478 38 1 -0.000001567 -0.000001662 -0.000000677 39 1 -0.000001806 -0.000002067 -0.000000787 40 1 -0.000001270 -0.000000955 -0.000000569 41 1 0.000000124 0.000000030 0.000000090 42 1 0.000001340 0.000001459 0.000000601 43 1 0.000001641 0.000001960 0.000000710 44 1 0.000001109 0.000000615 0.000000514 45 1 0.000000611 -0.000000146 0.000000300 46 1 -0.000000879 0.000000766 -0.000000544 47 1 -0.000000853 0.000001576 -0.000000593 48 1 -0.000000376 0.000001410 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003081 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000048 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 4.73D-11 DEPred=-1.99D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.65478814D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40210 0.59790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95907 0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 -0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 0.00000 2.07013 A73 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0.00001 -0.89672 D7 -2.97704 0.00000 0.00001 -0.00000 0.00001 -2.97703 D8 0.00636 0.00000 0.00000 -0.00000 0.00000 0.00637 D9 3.07665 0.00000 -0.00000 0.00000 -0.00000 3.07664 D10 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 -0.00000 0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 -0.00000 0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 -0.00000 0.00000 0.07971 D14 -1.37885 -0.00000 -0.00001 -0.00000 -0.00001 -1.37886 D15 2.76645 -0.00000 -0.00001 -0.00000 -0.00001 2.76644 D16 0.71757 -0.00000 -0.00001 -0.00000 -0.00001 0.71755 D17 1.67710 -0.00000 -0.00001 -0.00000 -0.00001 1.67709 D18 -0.46079 -0.00000 -0.00001 -0.00000 -0.00001 -0.46080 D19 -2.50967 -0.00000 -0.00001 -0.00000 -0.00001 -2.50969 D20 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 -0.00000 0.00000 -0.00000 3.13090 D22 -0.00232 0.00000 0.00000 -0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 -0.00000 -0.00000 -0.00000 -3.13556 D24 0.00632 -0.00000 -0.00000 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0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.817909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090851 6.694013 2 9 0 -1.723573 11.016844 3.033700 3 9 0 2.311089 9.211227 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081528 11.278826 4.989413 6 7 0 2.355149 11.067808 5.378250 7 7 0 2.183451 13.004709 4.225258 8 7 0 -0.474355 7.323290 6.509527 9 7 0 3.564419 4.011008 12.041778 10 6 0 2.971841 12.129530 4.897518 11 6 0 1.001221 12.430689 4.301013 12 6 0 0.044775 10.309822 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246127 7.079329 3.480131 16 6 0 -1.420543 7.885673 5.816485 17 6 0 -2.169505 7.369011 8.064577 18 6 0 -0.874056 7.026978 7.792591 19 6 0 2.813718 4.524062 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191056 6.311974 10.084735 22 6 0 0.701829 5.700197 10.942722 23 6 0 1.886969 5.155119 10.439302 24 6 0 2.162980 5.231876 9.071951 25 6 0 1.260670 5.843322 8.221574 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216695 9.193195 1.985003 28 6 0 1.305868 9.653688 0.684414 29 6 0 0.399080 10.549144 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255741 32 1 0 4.028198 12.281057 5.043841 33 1 0 0.073636 12.798905 3.895182 34 1 0 1.028593 7.882520 5.322468 35 1 0 -2.084131 8.959721 4.117378 36 1 0 -2.727614 7.220871 8.972585 37 1 0 -1.093645 6.747466 10.489827 38 1 0 0.493902 5.647078 12.001429 39 1 0 3.079462 4.810936 8.684747 40 1 0 1.467144 5.898104 7.163147 41 1 0 1.944561 8.498206 2.371687 42 1 0 0.505971 10.884639 -0.871750 43 1 0 -1.366774 11.708195 0.598867 44 1 0 -0.910055 10.827569 5.197703 45 1 0 0.190132 9.913122 6.237514 46 1 0 -0.388013 6.452609 3.714427 47 1 0 -2.155306 6.497320 3.620380 48 1 0 -1.183256 7.378026 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378452 3.429583 5.616913 3.004803 0.000000 6 N 6.182109 4.704837 5.771500 3.121707 1.348271 7 N 7.489347 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577363 13.255322 9.032116 10.426974 10 C 7.350250 5.172891 5.813054 4.229627 2.074952 11 C 6.307644 3.321075 5.597255 4.117203 1.344296 12 C 3.965838 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991401 5.469758 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296266 17 C 1.712975 6.230189 9.481898 5.006192 5.942432 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465564 12.345006 8.002624 9.420418 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614029 10.868141 6.119340 7.228512 22 C 6.061819 9.833714 11.685740 6.999556 8.167445 23 C 6.750437 10.111319 11.288062 6.793366 8.237100 24 C 6.282527 9.221259 9.986534 5.628546 7.375789 25 C 4.970173 7.911072 9.025910 4.496453 6.326425 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389521 31 C 5.518318 1.357313 4.053500 3.666055 3.355979 32 H 8.263888 6.222682 6.220188 4.910164 3.112923 33 H 6.232694 2.673547 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063911 6.844137 37 H 4.413466 8.615000 11.380551 6.625200 7.451118 38 H 6.757563 10.685117 12.732583 8.021481 9.012783 39 H 7.105234 9.670407 9.842985 5.803601 7.712382 40 H 4.909901 7.309891 8.015211 3.633672 5.816012 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700219 2.319600 6.396021 3.345315 2.052662 45 H 3.617029 3.891644 6.706849 2.577473 2.053653 46 H 4.227984 4.804097 5.416707 2.555040 5.203606 47 H 3.541514 4.577847 6.407301 3.897240 5.934151 48 H 4.647020 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780765 11.995487 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830605 0.000000 11 C 2.202501 1.316399 5.756768 11.720941 2.080831 12 C 2.435731 3.585620 3.288214 9.919182 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288719 6.730882 16 C 4.957206 6.459513 1.300712 8.866631 6.176395 17 C 6.431947 8.090098 2.300827 7.744172 7.689359 18 C 5.708338 7.603123 1.376160 6.844832 7.014871 19 C 8.852876 11.076980 6.466732 1.158931 9.957793 20 C 6.183377 8.269088 2.455417 5.378752 7.478787 21 C 7.159058 9.206761 3.726276 4.819549 8.411604 22 C 7.906204 10.033714 4.865291 3.500815 9.112286 23 C 7.797008 10.015903 5.071484 2.586650 8.973891 24 C 6.909302 9.160119 4.230315 3.503487 8.102949 25 C 6.047944 8.252728 2.851617 4.822717 7.313950 26 C 3.660010 4.168026 4.416993 11.331582 4.287133 27 C 4.040344 4.525594 5.179528 11.554462 4.492811 28 C 5.013265 4.953491 6.521647 12.881406 5.162897 29 C 5.607317 5.082421 7.185223 13.935879 5.627319 30 C 5.335911 4.756029 6.661274 13.759927 5.457775 31 C 4.413721 4.287571 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855703 10.843428 1.077154 33 H 3.225135 2.145373 6.092409 12.481175 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317968 8.950332 3.339809 7.701483 8.554816 37 H 7.529127 9.441254 4.069138 5.620882 8.761775 38 H 8.758713 10.837810 5.823075 3.479429 9.931158 39 H 7.113789 9.371649 4.865503 3.484928 8.241147 40 H 5.540781 7.723220 2.495555 5.635666 6.799107 41 H 3.976287 4.878664 4.934906 10.782836 4.541105 42 H 6.520392 5.769586 8.253938 14.945237 6.396462 43 H 6.091413 5.237915 7.413481 14.645940 6.122050 44 H 3.279005 3.905812 3.767053 10.645552 4.105402 45 H 2.599795 4.192899 2.687520 8.939253 3.800784 46 H 5.620793 7.057152 2.928843 9.535612 6.701922 47 H 6.657603 7.844540 3.443108 10.479358 7.722726 48 H 5.898798 6.796931 4.135813 11.232180 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059639 4.642826 4.775278 3.903996 4.685476 18 C 6.701334 4.261539 4.243359 3.657516 4.328798 19 C 10.728985 8.843295 8.894508 8.885684 9.193779 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503625 6.289258 6.503713 6.129128 6.732221 22 C 9.460521 7.365749 7.566234 7.320386 7.834972 23 C 9.560181 7.552852 7.595950 7.511334 7.870765 24 C 8.714037 6.707585 6.562469 6.562979 6.804670 25 C 7.670170 5.508670 5.308908 5.204922 5.503910 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985964 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929060 5.585209 5.825827 4.937391 5.690508 37 H 8.659614 6.449475 6.798050 6.300347 7.019204 38 H 10.274782 8.229367 8.528029 8.252157 8.814281 39 H 9.033098 7.165563 6.900363 7.033040 7.137531 40 H 7.147277 5.020231 4.586410 4.572748 4.724589 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792106 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440326 7.717162 32 H 7.043093 8.465492 7.693703 10.053675 7.990196 33 H 5.483049 7.204116 7.028731 11.452364 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025091 2.674280 4.583379 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568337 9.808873 44 H 3.049302 4.665491 4.602090 9.545810 5.747069 45 H 2.623374 3.921549 3.446823 7.860627 4.308937 46 H 2.745621 4.789291 4.146994 8.477258 5.020542 47 H 2.700052 4.528900 4.396531 9.376486 5.559690 48 H 3.427317 5.715037 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055099 9.015264 7.911960 6.700153 27 C 8.711421 9.628440 9.393110 8.173881 7.079435 28 C 10.088303 11.010351 10.757911 9.520391 8.445692 29 C 10.817763 11.836889 11.713371 10.535971 9.383828 30 C 10.270432 11.383243 11.420368 10.341298 9.107799 31 C 8.912956 10.044799 10.136568 9.106824 7.846106 32 H 8.879339 9.442947 9.191021 8.330406 7.694260 33 H 8.970000 10.022679 10.224537 9.403416 8.276887 34 H 5.160751 6.037927 5.861529 4.729838 3.552042 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296480 9.101421 8.733039 7.457222 6.460441 42 H 11.892841 12.903431 12.754390 11.557534 10.424634 43 H 10.976484 12.139625 12.262292 11.233656 9.970248 44 H 6.692581 7.867233 8.214280 7.467605 6.220816 45 H 5.283435 6.336367 6.570607 5.817235 4.652507 46 H 6.374903 7.348613 7.216853 6.058119 4.837743 47 H 6.758736 7.900336 8.039850 7.068845 5.767806 48 H 7.786844 8.873841 8.856174 7.736183 6.466002 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348082 4.237514 4.660453 4.382062 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309232 9.146108 10.504757 11.118323 10.448024 38 H 10.029816 10.650172 12.032748 12.826661 12.324543 39 H 8.139315 8.219530 9.518572 10.628889 10.573991 40 H 5.883806 6.142762 7.490287 8.483721 8.304185 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756331 9.310290 8.046209 5.279226 5.197183 37 H 9.072874 9.301218 9.026173 5.700337 6.817862 38 H 10.971873 10.242507 10.818340 7.063400 8.931860 39 H 9.411360 8.364151 9.786858 4.994558 8.045867 40 H 7.099405 7.196704 7.761606 2.741958 5.591222 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024976 5.155092 6.903201 5.941829 43 H 2.128704 7.013679 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365632 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513064 48 H 3.200020 7.616004 5.752999 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279472 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756025 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843075 10.147180 7.398560 5.472344 42 H 10.990459 12.196738 13.897875 11.612035 9.505207 43 H 9.597245 11.068628 13.046749 11.520532 9.212927 44 H 5.528248 6.684873 8.665983 8.017206 5.814953 45 H 4.821003 5.454505 7.177334 6.353698 4.313691 46 H 5.806219 6.818423 8.372637 6.278738 3.955091 47 H 5.431129 6.955501 8.830809 7.476262 5.102196 48 H 6.719076 8.079679 9.865093 7.988519 5.618490 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245623357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847352598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000006 0.000012 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2363 2198. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3255 2954. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 0.000001169 -0.000000219 2 9 0.000001231 0.000001533 0.000000526 3 9 0.000000523 0.000000462 0.000000261 4 8 -0.000000047 -0.000000137 -0.000000012 5 7 0.000001370 -0.000000289 0.000000756 6 7 0.000001109 -0.000000866 0.000000647 7 7 0.000002172 -0.000000519 0.000001191 8 7 -0.000000596 0.000000134 -0.000000338 9 7 -0.000002348 -0.000003051 -0.000000990 10 6 0.000001624 -0.000001087 0.000000990 11 6 0.000001807 -0.000000028 0.000000989 12 6 0.000000855 0.000000217 0.000000422 13 6 0.000000325 0.000000366 0.000000140 14 6 -0.000000062 0.000000991 -0.000000132 15 6 -0.000000579 0.000001213 -0.000000405 16 6 -0.000000239 0.000000667 -0.000000188 17 6 -0.000000693 0.000000505 -0.000000376 18 6 -0.000000756 0.000000004 -0.000000498 19 6 -0.000002052 -0.000002572 -0.000000866 20 6 -0.000001106 -0.000000688 -0.000000477 21 6 -0.000001210 -0.000000894 -0.000000553 22 6 -0.000001508 -0.000001514 -0.000000692 23 6 -0.000001722 -0.000001930 -0.000000755 24 6 -0.000001629 -0.000001718 -0.000000688 25 6 -0.000001326 -0.000001085 -0.000000647 26 6 0.000000647 0.000000697 0.000000277 27 6 0.000000474 0.000000435 0.000000175 28 6 0.000000743 0.000000690 0.000000335 29 6 0.000001148 0.000001270 0.000000484 30 6 0.000001309 0.000001558 0.000000534 31 6 0.000000994 0.000001296 0.000000470 32 1 0.000001719 -0.000001578 0.000001063 33 1 0.000001963 0.000000522 0.000001014 34 1 -0.000000292 -0.000000279 -0.000000130 35 1 0.000000247 0.000001440 0.000000000 36 1 -0.000000737 0.000000538 -0.000000444 37 1 -0.000001013 -0.000000591 -0.000000498 38 1 -0.000001584 -0.000001677 -0.000000690 39 1 -0.000001819 -0.000002026 -0.000000795 40 1 -0.000001263 -0.000000922 -0.000000593 41 1 0.000000102 0.000000028 0.000000056 42 1 0.000001335 0.000001472 0.000000577 43 1 0.000001649 0.000001964 0.000000711 44 1 0.000001023 0.000000641 0.000000505 45 1 0.000000598 -0.000000132 0.000000343 46 1 -0.000000867 0.000000754 -0.000000533 47 1 -0.000000846 0.000001583 -0.000000597 48 1 -0.000000398 0.000001434 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -6.87D-11 DEPred=-2.82D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-9.38682162D-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= 1.67554882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.112507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090824 6.694004 2 9 0 -1.723564 11.016857 3.033713 3 9 0 2.311072 9.211220 -0.086317 4 8 0 1.182464 8.320939 4.470124 5 7 0 1.081545 11.278811 4.989411 6 7 0 2.355170 11.067780 5.378231 7 7 0 2.183472 13.004694 4.225261 8 7 0 -0.474357 7.323296 6.509528 9 7 0 3.564432 4.011052 12.041792 10 6 0 2.971863 12.129502 4.897502 11 6 0 1.001238 12.430682 4.301023 12 6 0 0.044788 10.309813 5.235369 13 6 0 0.064244 9.133168 4.230339 14 6 0 -1.252297 8.309448 4.388236 15 6 0 -1.246148 7.079337 3.480125 16 6 0 -1.420548 7.885670 5.816484 17 6 0 -2.169518 7.368984 8.064568 18 6 0 -0.874063 7.026970 7.792588 19 6 0 2.813727 4.524097 11.323219 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191081 6.311939 10.084729 22 6 0 0.701808 5.700173 10.942719 23 6 0 1.886974 5.155142 10.439310 24 6 0 2.163006 5.231934 9.071965 25 6 0 1.260691 5.843369 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193188 1.984997 28 6 0 1.305858 9.653686 0.684410 29 6 0 0.399075 10.549152 0.148837 30 6 0 -0.633363 11.001710 0.958264 31 6 0 -0.719153 10.539126 2.255747 32 1 0 4.028223 12.281020 5.043814 33 1 0 0.073651 12.798909 3.895208 34 1 0 1.028589 7.882509 5.322461 35 1 0 -2.084134 8.959733 4.117385 36 1 0 -2.727631 7.220835 8.972571 37 1 0 -1.093691 6.747393 10.489815 38 1 0 0.493865 5.647026 12.001422 39 1 0 3.079507 4.811030 8.684768 40 1 0 1.467182 5.898177 7.163162 41 1 0 1.944548 8.498192 2.371675 42 1 0 0.505966 10.884650 -0.871746 43 1 0 -1.366768 11.708215 0.598881 44 1 0 -0.910039 10.827566 5.197712 45 1 0 0.190147 9.913110 6.237514 46 1 0 -0.388036 6.452610 3.714413 47 1 0 -2.155329 6.497333 3.620377 48 1 0 -1.183281 7.378039 2.435284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378480 3.429579 5.616911 3.004805 0.000000 6 N 6.182139 4.704830 5.771485 3.121703 1.348271 7 N 7.489375 4.542709 5.744251 4.795783 2.185598 8 N 2.551627 5.223428 7.404596 2.810608 4.514166 9 N 9.329669 12.577348 13.255327 9.032113 10.426942 10 C 7.350281 5.172883 5.813042 4.229628 2.074951 11 C 6.307670 3.321072 5.597263 4.117211 1.344296 12 C 3.965864 2.911060 5.887553 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790718 2.436165 3.824310 15 C 3.753669 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230197 9.481901 5.006199 5.942453 18 C 2.538971 6.267994 8.774576 4.116118 5.455306 19 C 8.173561 11.465551 12.345011 8.002621 9.420390 20 C 3.976234 7.543406 9.508926 4.793167 6.229235 21 C 4.690851 8.614035 10.868154 6.119354 7.228531 22 C 6.061819 9.833715 11.685753 6.999567 8.167453 23 C 6.750438 10.111308 11.288067 6.793363 8.237077 24 C 6.282529 9.221238 9.986529 5.628530 7.375739 25 C 4.970175 7.911053 9.025904 4.496435 6.326379 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068766 1.341734 4.015355 4.606994 29 C 7.731225 3.612043 2.345440 4.924647 4.942603 30 C 6.820066 2.344410 3.600930 4.776706 4.389516 31 C 5.518327 1.357313 4.053500 3.666055 3.355975 32 H 8.263919 6.222673 6.220170 4.910163 3.112923 33 H 6.232716 2.673549 5.807763 4.648894 2.126930 34 H 4.167098 4.757820 5.715340 0.970761 3.413004 35 H 2.839178 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119549 10.555265 6.063918 6.844163 37 H 4.413464 8.615017 11.380572 6.625225 7.451164 38 H 6.757562 10.685124 12.732601 8.021498 9.012805 39 H 7.105236 9.670377 9.842972 5.803573 7.712309 40 H 4.909904 7.309862 8.015194 3.633633 5.815937 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755122 4.498988 2.583733 5.963711 5.902527 43 H 7.251851 2.556108 4.497887 5.740971 5.045333 44 H 3.700246 2.319600 6.396021 3.345315 2.052662 45 H 3.617060 3.891644 6.706848 2.577473 2.053653 46 H 4.227971 4.804096 5.416702 2.555039 5.203605 47 H 3.541488 4.577847 6.407301 3.897239 5.934151 48 H 4.647006 3.727065 4.682897 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675344 0.000000 9 N 9.780734 11.995449 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830570 0.000000 11 C 2.202501 1.316399 5.756758 11.720906 2.080831 12 C 2.435731 3.585620 3.288203 9.919157 3.463119 13 C 3.210720 4.413600 2.959803 9.975279 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718015 15 C 5.699120 6.886753 3.135675 10.288741 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176399 17 C 6.431974 8.090119 2.300827 7.744173 7.689384 18 C 5.708346 7.603126 1.376160 6.844833 7.014877 19 C 8.852849 11.076947 6.466733 1.158931 9.957762 20 C 6.183374 8.269080 2.455417 5.378752 7.478783 21 C 7.159088 9.206782 3.726278 4.819549 8.411633 22 C 7.906221 10.033723 4.865293 3.500815 9.112303 23 C 7.796987 10.015877 5.071485 2.586650 8.973868 24 C 6.909247 9.160063 4.230314 3.503488 8.102890 25 C 6.047893 8.252678 2.851616 4.822717 7.313897 26 C 3.660000 4.168027 4.416991 11.331576 4.287126 27 C 4.040332 4.525598 5.179528 11.554462 4.492802 28 C 5.013250 4.953493 6.521648 12.881406 5.162886 29 C 5.607303 5.082420 7.185223 13.935875 5.627305 30 C 5.335898 4.756025 6.661273 13.759920 5.457762 31 C 4.413710 4.287568 5.338178 12.519246 4.809549 32 H 2.093536 2.144024 6.855696 10.843393 1.077154 33 H 3.225135 2.145373 6.092399 12.481139 3.138843 34 H 3.450923 5.364175 1.995168 8.158927 4.689760 35 H 5.073560 5.880970 3.315367 10.917508 6.018232 36 H 7.318001 8.950359 3.339809 7.701485 8.554849 37 H 7.529188 9.441305 4.069142 5.620881 8.761837 38 H 8.758749 10.837838 5.823077 3.479428 9.931195 39 H 7.113703 9.371564 4.865501 3.484929 8.241056 40 H 5.540694 7.723141 2.495551 5.635666 6.799021 41 H 3.976276 4.878670 4.934907 10.782839 4.541100 42 H 6.520377 5.769584 8.253938 14.945235 6.396447 43 H 6.091401 5.237909 7.413479 14.645930 6.122037 44 H 3.279006 3.905811 3.767041 10.645525 4.105402 45 H 2.599798 4.192899 2.687507 8.939224 3.800785 46 H 5.620788 7.057154 2.928859 9.535641 6.701919 47 H 6.657600 7.844541 3.443120 10.479385 7.722724 48 H 5.898793 6.796932 4.135823 11.232203 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059656 4.642843 4.775285 3.903996 4.685469 18 C 6.701335 4.261539 4.243361 3.657517 4.328802 19 C 10.728953 8.843272 8.894501 8.885687 9.193800 20 C 7.539318 5.241575 5.256563 4.914258 5.440714 21 C 8.503640 6.289271 6.503723 6.129132 6.732225 22 C 9.460525 7.365752 7.566240 7.320389 7.834981 23 C 9.560155 7.552833 7.595943 7.511336 7.870783 24 C 8.713986 6.707545 6.562451 6.562980 6.804696 25 C 7.670124 5.508632 5.308889 5.204922 5.503934 26 C 3.274632 2.526941 1.516902 2.515737 3.005705 27 C 3.986448 3.631131 2.524537 3.557026 3.573420 28 C 4.569945 4.767812 3.792909 4.697814 4.577776 29 C 4.598196 5.104470 4.333103 5.071075 5.083686 30 C 3.985966 4.385458 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131009 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571104 33 H 1.077356 2.827095 3.681041 4.707067 5.884528 34 H 4.661540 2.620544 1.920115 2.501499 3.035411 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929082 5.585228 5.825835 4.937390 5.690499 37 H 8.659656 6.449510 6.798072 6.300353 7.019201 38 H 10.274801 8.229382 8.528041 8.252162 8.814287 39 H 9.033023 7.165507 6.900335 7.033039 7.137563 40 H 7.147206 5.020171 4.586377 4.572746 4.724622 41 H 4.480702 3.884816 2.719075 3.784436 3.663652 42 H 5.421536 6.151421 5.412401 6.114783 6.040621 43 H 4.453680 5.044308 4.676126 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841163 4.206710 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277344 6.743691 27 C 4.831657 7.194114 6.541549 10.561882 7.379021 28 C 6.074320 8.471413 7.885296 11.906747 8.755041 29 C 6.521303 8.908980 8.511967 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699378 9.051038 31 C 4.495735 6.774640 6.558647 11.440317 7.717160 32 H 7.043098 8.465521 7.693712 10.053645 7.990195 33 H 5.483051 7.204128 7.028728 11.452331 8.019238 34 H 2.498468 4.243907 3.233197 7.104558 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284533 9.832550 6.940999 42 H 7.578771 9.968743 9.584199 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568328 9.808870 44 H 3.049304 4.665506 4.602088 9.545785 5.747058 45 H 2.623379 3.921571 3.446825 7.860600 4.308927 46 H 2.745623 4.789286 4.147002 8.477286 5.020559 47 H 2.700050 4.528886 4.396534 9.376511 5.559702 48 H 3.427317 5.715031 5.377692 10.154627 6.478372 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055106 9.015260 7.911945 6.700138 27 C 8.711433 9.628450 9.393110 8.173871 7.079424 28 C 10.088315 11.010361 10.757912 9.520382 8.445683 29 C 10.817773 11.836898 11.713369 10.535961 9.383817 30 C 10.270440 11.383248 11.420363 10.341283 9.107785 31 C 8.912964 10.044804 10.136561 9.106808 7.846090 32 H 8.879374 9.442969 9.190999 8.330345 7.694206 33 H 8.970008 10.022677 10.224509 9.403368 8.276843 34 H 5.160764 6.037936 5.861527 4.729823 3.552024 35 H 6.797328 8.060484 8.379221 7.515487 6.143617 36 H 2.914974 4.237328 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101434 8.733042 7.457214 6.460432 42 H 11.892852 12.903440 12.754389 11.557524 10.424624 43 H 10.976491 12.139628 12.262286 11.233640 9.970234 44 H 6.692588 7.867232 8.214258 7.467566 6.220780 45 H 5.283449 6.336370 6.570583 5.817189 4.652460 46 H 6.374912 7.348628 7.216878 6.058153 4.837775 47 H 6.758735 7.900342 8.039872 7.068880 5.767840 48 H 7.786850 8.873852 8.856193 7.736209 6.466025 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176851 5.176467 5.772223 6.334894 6.329197 33 H 3.348095 4.237530 4.660471 4.382078 3.515030 34 H 3.182844 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235677 8.262809 9.533175 9.935405 9.105499 37 H 8.309253 9.146130 10.504777 11.118343 10.448042 38 H 10.029829 10.650188 12.032764 12.826675 12.324554 39 H 8.139291 8.219510 9.518555 10.628870 10.573968 40 H 5.883778 6.142739 7.490267 8.483700 8.304161 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774520 0.000000 33 H 2.902238 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756337 9.310326 8.046224 5.279234 5.197182 37 H 9.072893 9.301288 9.026205 5.700360 6.817866 38 H 10.971883 10.242552 10.818351 7.063415 8.931861 39 H 9.411334 8.364051 9.786791 4.994532 8.045863 40 H 7.099379 7.196613 7.761543 2.741918 5.591219 41 H 3.357700 5.078564 4.931285 3.150426 4.414838 42 H 3.376614 7.024956 5.155108 6.903202 5.941830 43 H 2.128704 7.013662 3.759015 6.533451 4.522017 44 H 2.962227 5.150014 2.559366 3.528060 2.456503 45 H 4.131972 4.665056 3.718576 2.379842 3.252112 46 H 4.351662 7.432430 6.365639 2.576288 3.053653 47 H 4.501212 8.585658 6.689824 3.866929 2.513065 48 H 3.200019 7.615997 5.753007 3.671873 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843098 10.147199 7.398543 5.472321 42 H 10.990463 12.196757 13.897889 11.612017 9.505188 43 H 9.597251 11.068645 13.046758 11.520507 9.212904 44 H 5.528266 6.684901 8.665992 8.017154 5.814899 45 H 4.821028 5.454545 7.177349 6.353634 4.313621 46 H 5.806212 6.818425 8.372647 6.278779 3.955136 47 H 5.431111 6.955486 8.830808 7.476309 5.102245 48 H 6.719066 8.079679 9.865100 7.988551 5.618520 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768568 0.000000 46 H 3.380577 6.440115 6.187556 4.648968 4.321504 47 H 4.729871 6.819839 6.074912 4.773851 4.900836 48 H 3.322965 5.107478 4.707066 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246563969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848293227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000003 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2714. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1995 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2566 2455. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001179 -0.000000277 2 9 0.000001233 0.000001528 0.000000531 3 9 0.000000543 0.000000449 0.000000244 4 8 -0.000000013 -0.000000150 0.000000017 5 7 0.000001041 -0.000000144 0.000000694 6 7 0.000001274 -0.000000973 0.000000693 7 7 0.000002020 -0.000000651 0.000001054 8 7 -0.000000607 0.000000043 -0.000000274 9 7 -0.000002292 -0.000003097 -0.000000947 10 6 0.000001715 -0.000000899 0.000001089 11 6 0.000001828 -0.000000044 0.000000990 12 6 0.000000799 0.000000161 0.000000414 13 6 0.000000274 0.000000538 0.000000158 14 6 0.000000036 0.000000997 -0.000000111 15 6 -0.000000596 0.000001175 -0.000000423 16 6 -0.000000455 0.000000792 -0.000000261 17 6 -0.000000505 0.000000519 -0.000000382 18 6 -0.000000779 -0.000000059 -0.000000335 19 6 -0.000002074 -0.000002581 -0.000000873 20 6 -0.000001113 -0.000000650 -0.000000607 21 6 -0.000001164 -0.000000884 -0.000000593 22 6 -0.000001543 -0.000001469 -0.000000664 23 6 -0.000001744 -0.000001905 -0.000000747 24 6 -0.000001715 -0.000001678 -0.000000837 25 6 -0.000001335 -0.000001131 -0.000000565 26 6 0.000000596 0.000000716 0.000000225 27 6 0.000000413 0.000000443 0.000000260 28 6 0.000000656 0.000000805 0.000000228 29 6 0.000001155 0.000001240 0.000000527 30 6 0.000001323 0.000001498 0.000000635 31 6 0.000001114 0.000001249 0.000000372 32 1 0.000001751 -0.000001586 0.000001079 33 1 0.000002098 0.000000487 0.000001060 34 1 -0.000000279 -0.000000302 -0.000000151 35 1 0.000000244 0.000001413 0.000000015 36 1 -0.000000734 0.000000522 -0.000000441 37 1 -0.000001020 -0.000000550 -0.000000479 38 1 -0.000001568 -0.000001661 -0.000000691 39 1 -0.000001815 -0.000002061 -0.000000787 40 1 -0.000001269 -0.000000951 -0.000000583 41 1 0.000000131 0.000000020 0.000000085 42 1 0.000001340 0.000001459 0.000000600 43 1 0.000001646 0.000001959 0.000000707 44 1 0.000001112 0.000000616 0.000000518 45 1 0.000000610 -0.000000132 0.000000309 46 1 -0.000000875 0.000000758 -0.000000542 47 1 -0.000000844 0.000001582 -0.000000596 48 1 -0.000000381 0.000001412 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000040 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 6.96D-11 DEPred=-7.11D-12 R=-9.78D+00 Trust test=-9.78D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.75911661D-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= 1.67554875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 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-0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.908085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090882 6.694025 2 9 0 -1.723583 11.016831 3.033686 3 9 0 2.311105 9.211232 -0.086296 4 8 0 1.182477 8.320974 4.470144 5 7 0 1.081510 11.278842 4.989415 6 7 0 2.355128 11.067839 5.378271 7 7 0 2.183430 13.004725 4.225253 8 7 0 -0.474353 7.323285 6.509525 9 7 0 3.564405 4.010960 12.041762 10 6 0 2.971817 12.129561 4.897535 11 6 0 1.001203 12.430696 4.300999 12 6 0 0.044762 10.309832 5.235364 13 6 0 0.064245 9.133181 4.230343 14 6 0 -1.252284 8.309441 4.388235 15 6 0 -1.246106 7.079321 3.480138 16 6 0 -1.420538 7.885677 5.816487 17 6 0 -2.169491 7.369041 8.064588 18 6 0 -0.874049 7.026987 7.792594 19 6 0 2.813708 4.524024 11.323195 20 6 0 0.071484 6.388577 8.713488 21 6 0 -0.191031 6.312007 10.084740 22 6 0 0.701849 5.700218 10.942723 23 6 0 1.886963 5.155094 10.439294 24 6 0 2.162954 5.231818 9.071936 25 6 0 1.260649 5.843276 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216704 9.193201 1.985009 28 6 0 1.305878 9.653689 0.684418 29 6 0 0.399085 10.549135 0.148831 30 6 0 -0.633367 11.001683 0.958246 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028171 12.281098 5.043871 33 1 0 0.073621 12.798901 3.895152 34 1 0 1.028596 7.882532 5.322474 35 1 0 -2.084129 8.959710 4.117370 36 1 0 -2.727595 7.220912 8.972600 37 1 0 -1.093600 6.747536 10.489839 38 1 0 0.493939 5.647126 12.001435 39 1 0 3.079417 4.810842 8.684725 40 1 0 1.467106 5.898032 7.163131 41 1 0 1.944574 8.498221 2.371700 42 1 0 0.505977 10.884626 -0.871755 43 1 0 -1.366781 11.708173 0.598851 44 1 0 -0.910072 10.827573 5.197693 45 1 0 0.190115 9.913137 6.237514 46 1 0 -0.387989 6.452608 3.714444 47 1 0 -2.155281 6.497306 3.620385 48 1 0 -1.183229 7.378012 2.435295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378423 3.429587 5.616917 3.004800 0.000000 6 N 6.182076 4.704845 5.771518 3.121710 1.348271 7 N 7.489318 4.542720 5.744244 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514187 9 N 9.329667 12.577379 13.255315 9.032120 10.427007 10 C 7.350218 5.172899 5.813068 4.229626 2.074952 11 C 6.307618 3.321078 5.597245 4.117195 1.344296 12 C 3.965811 2.911061 5.887555 2.415681 1.440249 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790717 2.436166 3.824311 15 C 3.753701 3.991402 5.469758 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230183 9.481894 5.006185 5.942411 18 C 2.538971 6.267996 8.774569 4.116112 5.455301 19 C 8.173560 11.465579 12.345000 8.002627 9.420449 20 C 3.976234 7.543418 9.508917 4.793165 6.229252 21 C 4.690852 8.614026 10.868127 6.119327 7.228496 22 C 6.061820 9.833715 11.685726 6.999546 8.167440 23 C 6.750436 10.111331 11.288056 6.793367 8.237125 24 C 6.282526 9.221280 9.986537 5.628562 7.375840 25 C 4.970172 7.911092 9.025914 4.496470 6.326473 26 C 5.198961 2.365698 3.614112 2.345787 2.878115 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500248 4.068766 1.341734 4.015355 4.607001 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820051 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263855 6.222692 6.220210 4.910165 3.112924 33 H 6.232672 2.673544 5.807722 4.648872 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413013 35 H 2.839178 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063902 6.844111 37 H 4.413467 8.614985 11.380530 6.625176 7.451074 38 H 6.757564 10.685113 12.732564 8.021464 9.012763 39 H 7.105232 9.670436 9.842995 5.803628 7.712456 40 H 4.909898 7.309919 8.015225 3.633709 5.816086 41 H 6.505835 4.498556 2.585436 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902538 43 H 7.251834 2.556107 4.497887 5.740971 5.045344 44 H 3.700190 2.319600 6.396021 3.345315 2.052662 45 H 3.616996 3.891644 6.706851 2.577472 2.053652 46 H 4.227998 4.804100 5.416710 2.555041 5.203606 47 H 3.541542 4.577847 6.407300 3.897241 5.934151 48 H 4.647036 3.727071 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827772 6.675363 0.000000 9 N 9.780798 11.995528 7.608463 0.000000 10 C 1.318584 1.356256 6.129836 10.830642 0.000000 11 C 2.202501 1.316399 5.756779 11.720980 2.080831 12 C 2.435732 3.585620 3.288226 9.919210 3.463119 13 C 3.210730 4.413595 2.959812 9.975296 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135651 10.288695 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431919 8.090077 2.300827 7.744171 7.689331 18 C 5.708330 7.603121 1.376160 6.844831 7.014864 19 C 8.852905 11.077017 6.466732 1.158931 9.957825 20 C 6.183381 8.269098 2.455416 5.378751 7.478792 21 C 7.159031 9.206744 3.726274 4.819549 8.411578 22 C 7.906188 10.033708 4.865289 3.500815 9.112272 23 C 7.797030 10.015932 5.071484 2.586650 8.973917 24 C 6.909359 9.160177 4.230316 3.503487 8.103008 25 C 6.047996 8.252779 2.851619 4.822716 7.314003 26 C 3.660022 4.168024 4.416996 11.331589 4.287141 27 C 4.040359 4.525590 5.179528 11.554462 4.492821 28 C 5.013282 4.953489 6.521646 12.881404 5.162911 29 C 5.607335 5.082423 7.185223 13.935881 5.627334 30 C 5.335925 4.756033 6.661276 13.759936 5.457789 31 C 4.413733 4.287573 5.338184 12.519266 4.809569 32 H 2.093536 2.144024 6.855711 10.843465 1.077154 33 H 3.225135 2.145373 6.092421 12.481215 3.138842 34 H 3.450939 5.364177 1.995170 8.158935 4.689769 35 H 5.073567 5.880972 3.315369 10.917511 6.018239 36 H 7.317932 8.950305 3.339808 7.701481 8.554782 37 H 7.529068 9.441206 4.069134 5.620882 8.761716 38 H 8.758679 10.837788 5.823072 3.479429 9.931124 39 H 7.113877 9.371734 4.865505 3.484928 8.241239 40 H 5.540868 7.723298 2.495558 5.635667 6.799194 41 H 3.976300 4.878656 4.934904 10.782831 4.541112 42 H 6.520410 5.769589 8.253938 14.945239 6.396479 43 H 6.091427 5.237922 7.413484 14.645951 6.122065 44 H 3.279004 3.905814 3.767066 10.645583 4.105402 45 H 2.599791 4.192900 2.687535 8.939285 3.800782 46 H 5.620798 7.057149 2.928824 9.535580 6.701925 47 H 6.657607 7.844538 3.443094 10.479328 7.722729 48 H 5.898805 6.796929 4.135801 11.232154 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697931 2.530123 1.561002 0.000000 15 C 5.861862 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059622 4.642809 4.775270 3.903996 4.685483 18 C 6.701335 4.261539 4.243358 3.657514 4.328792 19 C 10.729020 8.843320 8.894516 8.885681 9.193757 20 C 7.539340 5.241594 5.256567 4.914254 5.440691 21 C 8.503614 6.289249 6.503703 6.129124 6.732214 22 C 9.460521 7.365748 7.566229 7.320382 7.834961 23 C 9.560210 7.552874 7.595956 7.511331 7.870744 24 C 8.714090 6.707627 6.562488 6.562977 6.804642 25 C 7.670218 5.508710 5.308926 5.204921 5.503883 26 C 3.274620 2.526942 1.516902 2.515737 3.005707 27 C 3.986430 3.631133 2.524537 3.557026 3.573421 28 C 4.569929 4.767814 3.792909 4.697814 4.577777 29 C 4.598186 5.104472 4.333103 5.071074 5.083687 30 C 3.985962 4.385460 3.832047 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120381 4.448607 5.126784 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707059 5.884515 34 H 4.661541 2.620555 1.920117 2.501494 3.035395 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585188 5.825818 4.937392 5.690518 37 H 8.659576 6.449444 6.798029 6.300341 7.019205 38 H 10.274768 8.229356 8.528018 8.252153 8.814274 39 H 9.033173 7.165620 6.900391 7.033040 7.137497 40 H 7.147347 5.020292 4.586443 4.572748 4.724553 41 H 4.480682 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151423 5.412401 6.114781 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521080 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277355 6.743692 27 C 4.831655 7.194105 6.541543 10.561882 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127476 7.909770 12.699392 9.051041 31 C 4.495733 6.774629 6.558646 11.440335 7.717165 32 H 7.043089 8.465462 7.693694 10.053707 7.990198 33 H 5.483048 7.204105 7.028736 11.452401 8.019266 34 H 2.498463 4.243892 3.233189 7.104565 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755352 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946314 10.596231 43 H 6.468237 8.672349 8.596873 13.568346 9.808876 44 H 3.049301 4.665476 4.602094 9.545838 5.747082 45 H 2.623369 3.921526 3.446823 7.860657 4.308950 46 H 2.745620 4.789295 4.146983 8.477227 5.020523 47 H 2.700053 4.528914 4.396527 9.376459 5.559677 48 H 3.427317 5.715044 5.377682 10.154581 6.478348 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055093 9.015268 7.911975 6.700167 27 C 8.711409 9.628429 9.393108 8.173890 7.079445 28 C 10.088291 11.010340 10.757909 9.520398 8.445700 29 C 10.817753 11.836882 11.713372 10.535981 9.383837 30 C 10.270425 11.383238 11.420374 10.341312 9.107812 31 C 8.912949 10.044796 10.136576 9.106841 7.846121 32 H 8.879306 9.442926 9.191044 8.330468 7.694314 33 H 8.969997 10.022686 10.224568 9.403465 8.276931 34 H 5.160738 6.037918 5.861531 4.729854 3.552060 35 H 6.797326 8.060484 8.379224 7.515492 6.143622 36 H 2.914982 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296465 9.101408 8.733034 7.457227 6.460448 42 H 11.892831 12.903423 12.754390 11.557543 10.424642 43 H 10.976479 12.139622 12.262300 11.233671 9.970263 44 H 6.692577 7.867237 8.214304 7.467645 6.220855 45 H 5.283423 6.336367 6.570633 5.817284 4.652554 46 H 6.374890 7.348595 7.216824 6.058082 4.837707 47 H 6.758735 7.900328 8.039826 7.068807 5.767770 48 H 7.786837 8.873829 8.856153 7.736155 6.465976 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385289 1.380148 32 H 5.176871 5.176494 5.772260 6.334933 6.329232 33 H 3.348067 4.237494 4.660432 4.382042 3.515002 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874311 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309212 9.146087 10.504737 11.118305 10.448007 38 H 10.029804 10.650156 12.032733 12.826648 12.324534 39 H 8.139339 8.219547 9.518588 10.628907 10.574013 40 H 5.883832 6.142784 7.490305 8.483740 8.304207 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324559 47 H 3.997924 4.616556 5.528315 5.915555 5.449093 48 H 2.664474 3.042589 3.799990 4.217541 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902215 4.150439 0.000000 34 H 4.417800 5.331272 5.207679 0.000000 35 H 2.797024 7.017851 4.409609 3.507370 0.000000 36 H 7.756324 9.310251 8.046195 5.279217 5.197184 37 H 9.072857 9.301151 9.026147 5.700315 6.817860 38 H 10.971865 10.242465 10.818335 7.063385 8.931860 39 H 9.411385 8.364250 9.786925 4.994584 8.045871 40 H 7.099431 7.196795 7.761668 2.741997 5.591225 41 H 3.357700 5.078586 4.931250 3.150422 4.414837 42 H 3.376613 7.024999 5.155073 6.903200 5.941828 43 H 2.128704 7.013697 3.758995 6.533451 4.522014 44 H 2.962227 5.150014 2.559375 3.528069 2.456505 45 H 4.131973 4.665050 3.718584 2.379854 3.252110 46 H 4.351667 7.432439 6.365624 2.576268 3.053654 47 H 4.501211 8.585665 6.689813 3.866916 2.513064 48 H 3.200023 7.616011 5.752990 3.671855 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843052 10.147161 7.398575 5.472364 42 H 10.990455 12.196719 13.897862 11.612051 9.505224 43 H 9.597239 11.068613 13.046742 11.520556 9.212949 44 H 5.528229 6.684848 8.665978 8.017260 5.815006 45 H 4.820976 5.454468 7.177322 6.353764 4.313762 46 H 5.806225 6.818419 8.372623 6.278693 3.955044 47 H 5.431147 6.955515 8.830808 7.476213 5.102144 48 H 6.719085 8.079679 9.865084 7.988484 5.618457 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187562 4.648970 4.321498 47 H 4.729872 6.819837 6.074910 4.773852 4.900832 48 H 3.322961 5.107478 4.707070 4.427746 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244409870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846139090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000011 0.000025 -0.000029 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3093 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 0.000001175 -0.000000229 2 9 0.000001248 0.000001525 0.000000505 3 9 0.000000599 0.000000439 0.000000221 4 8 -0.000000142 -0.000000145 -0.000000076 5 7 0.000001502 -0.000000201 0.000000576 6 7 0.000001068 -0.000000845 0.000000856 7 7 0.000001990 -0.000000366 0.000001339 8 7 -0.000000599 0.000000194 -0.000000343 9 7 -0.000002288 -0.000003125 -0.000000915 10 6 0.000001687 -0.000001341 0.000000805 11 6 0.000001862 0.000000039 0.000000954 12 6 0.000000775 0.000000148 0.000000447 13 6 0.000000448 0.000000349 0.000000074 14 6 -0.000000211 0.000000961 -0.000000104 15 6 -0.000000533 0.000001232 -0.000000435 16 6 -0.000000137 0.000000643 -0.000000299 17 6 -0.000000691 0.000000439 -0.000000391 18 6 -0.000000786 0.000000003 -0.000000378 19 6 -0.000002205 -0.000002392 -0.000001034 20 6 -0.000001093 -0.000000685 -0.000000542 21 6 -0.000001209 -0.000000897 -0.000000543 22 6 -0.000001380 -0.000001594 -0.000000660 23 6 -0.000001732 -0.000001959 -0.000000769 24 6 -0.000001579 -0.000001776 -0.000000549 25 6 -0.000001365 -0.000001051 -0.000000601 26 6 0.000000549 0.000000795 0.000000316 27 6 0.000000446 0.000000485 0.000000148 28 6 0.000000714 0.000000661 0.000000447 29 6 0.000001093 0.000001313 0.000000476 30 6 0.000001313 0.000001563 0.000000516 31 6 0.000001088 0.000001182 0.000000531 32 1 0.000001707 -0.000001566 0.000001063 33 1 0.000001977 0.000000468 0.000001037 34 1 -0.000000277 -0.000000259 -0.000000079 35 1 0.000000286 0.000001430 0.000000009 36 1 -0.000000751 0.000000567 -0.000000446 37 1 -0.000001017 -0.000000595 -0.000000498 38 1 -0.000001588 -0.000001661 -0.000000736 39 1 -0.000001867 -0.000002004 -0.000000796 40 1 -0.000001262 -0.000000917 -0.000000611 41 1 0.000000120 0.000000003 0.000000022 42 1 0.000001327 0.000001474 0.000000571 43 1 0.000001660 0.000001957 0.000000704 44 1 0.000001049 0.000000629 0.000000509 45 1 0.000000592 -0.000000082 0.000000355 46 1 -0.000000874 0.000000752 -0.000000526 47 1 -0.000000851 0.000001583 -0.000000600 48 1 -0.000000426 0.000001454 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000042 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.32D-11 DEPred=-2.91D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.21078632D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54917 0.45083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 0.00000 -0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94021 -0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 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2.07013 A73 2.07431 0.00000 -0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 0.00000 2.13874 A75 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 -0.00000 0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 -0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 -0.00001 0.00000 -0.00000 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 -0.00000 0.00000 -0.00000 -3.11531 D5 1.20136 -0.00000 -0.00001 -0.00000 -0.00001 1.20135 D6 -0.89671 -0.00000 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0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.564017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900795 8.090853 6.694014 2 9 0 -1.723574 11.016842 3.033700 3 9 0 2.311091 9.211230 -0.086306 4 8 0 1.182471 8.320956 4.470134 5 7 0 1.081526 11.278827 4.989413 6 7 0 2.355148 11.067810 5.378251 7 7 0 2.183447 13.004711 4.225259 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564417 4.011005 12.041777 10 6 0 2.971838 12.129533 4.897519 11 6 0 1.001217 12.430690 4.301013 12 6 0 0.044774 10.309821 5.235367 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309443 4.388234 15 6 0 -1.246125 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169504 7.369013 8.064577 18 6 0 -0.874056 7.026978 7.792591 19 6 0 2.813716 4.524059 11.323207 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191052 6.311981 10.084735 22 6 0 0.701832 5.700203 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162975 5.231867 9.071949 25 6 0 1.260666 5.843314 8.221572 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305869 9.653689 0.684414 29 6 0 0.399081 10.549145 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255740 32 1 0 4.028194 12.281062 5.043842 33 1 0 0.073632 12.798905 3.895183 34 1 0 1.028594 7.882520 5.322468 35 1 0 -2.084131 8.959719 4.117376 36 1 0 -2.727612 7.220874 8.972586 37 1 0 -1.093637 6.747480 10.489828 38 1 0 0.493909 5.647090 12.001430 39 1 0 3.079454 4.810921 8.684745 40 1 0 1.467137 5.898090 7.163144 41 1 0 1.944563 8.498208 2.371688 42 1 0 0.505972 10.884640 -0.871750 43 1 0 -1.366774 11.708194 0.598867 44 1 0 -0.910057 10.827568 5.197703 45 1 0 0.190131 9.913122 6.237514 46 1 0 -0.388011 6.452608 3.714428 47 1 0 -2.155303 6.497318 3.620379 48 1 0 -1.183252 7.378024 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777815 0.000000 5 N 5.378449 3.429583 5.616913 3.004803 0.000000 6 N 6.182106 4.704836 5.771500 3.121707 1.348271 7 N 7.489343 4.542714 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810611 4.514176 9 N 9.329668 12.577363 13.255322 9.032117 10.426976 10 C 7.350248 5.172890 5.813054 4.229628 2.074952 11 C 6.307641 3.321074 5.597255 4.117204 1.344296 12 C 3.965835 2.911060 5.887554 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962738 4.296265 17 C 1.712975 6.230188 9.481898 5.006192 5.942430 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465564 12.345006 8.002624 9.420420 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614026 10.868139 6.119338 7.228507 22 C 6.061819 9.833712 11.685738 6.999554 8.167441 23 C 6.750437 10.111319 11.288062 6.793366 8.237101 24 C 6.282527 9.221261 9.986536 5.628549 7.375795 25 C 4.970173 7.911075 9.025912 4.496456 6.326432 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389520 31 C 5.518317 1.357313 4.053500 3.666055 3.355978 32 H 8.263886 6.222681 6.220188 4.910165 3.112923 33 H 6.232690 2.673546 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413009 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119539 10.555262 6.063910 6.844134 37 H 4.413466 8.614995 11.380547 6.625196 7.451108 38 H 6.757563 10.685114 12.732581 8.021478 9.012776 39 H 7.105233 9.670411 9.842989 5.803606 7.712393 40 H 4.909900 7.309896 8.015215 3.633679 5.816024 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045338 44 H 3.700215 2.319600 6.396022 3.345315 2.052662 45 H 3.617026 3.891644 6.706849 2.577472 2.053653 46 H 4.227985 4.804098 5.416708 2.555040 5.203606 47 H 3.541517 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780768 11.995491 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830609 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435732 3.585620 3.288214 9.919183 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135663 10.288718 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431945 8.090095 2.300827 7.744171 7.689356 18 C 5.708338 7.603123 1.376160 6.844832 7.014870 19 C 8.852879 11.076984 6.466732 1.158931 9.957796 20 C 6.183378 8.269089 2.455417 5.378752 7.478788 21 C 7.159053 9.206756 3.726275 4.819549 8.411599 22 C 7.906200 10.033710 4.865291 3.500815 9.112283 23 C 7.797010 10.015905 5.071484 2.586650 8.973894 24 C 6.909311 9.160128 4.230315 3.503487 8.102958 25 C 6.047952 8.252736 2.851618 4.822716 7.313959 26 C 3.660010 4.168026 4.416994 11.331583 4.287133 27 C 4.040344 4.525594 5.179528 11.554463 4.492811 28 C 5.013265 4.953491 6.521648 12.881406 5.162897 29 C 5.607317 5.082421 7.185223 13.935879 5.627318 30 C 5.335910 4.756029 6.661274 13.759928 5.457774 31 C 4.413720 4.287570 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855705 10.843433 1.077154 33 H 3.225135 2.145373 6.092410 12.481177 3.138843 34 H 3.450932 5.364177 1.995170 8.158931 4.689765 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317965 8.950329 3.339809 7.701483 8.554813 37 H 7.529117 9.441243 4.069137 5.620882 8.761764 38 H 8.758706 10.837803 5.823074 3.479429 9.931151 39 H 7.113803 9.371662 4.865504 3.484928 8.241162 40 H 5.540796 7.723233 2.495556 5.635666 6.799122 41 H 3.976287 4.878664 4.934906 10.782836 4.541106 42 H 6.520391 5.769586 8.253938 14.945238 6.396461 43 H 6.091412 5.237915 7.413481 14.645941 6.122050 44 H 3.279005 3.905812 3.767053 10.645553 4.105402 45 H 2.599795 4.192899 2.687521 8.939254 3.800784 46 H 5.620793 7.057153 2.928841 9.535610 6.701923 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898798 6.796931 4.135812 11.232178 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059636 4.642824 4.775277 3.903996 4.685477 18 C 6.701333 4.261538 4.243359 3.657516 4.328797 19 C 10.728987 8.843296 8.894509 8.885684 9.193778 20 C 7.539328 5.241583 5.256565 4.914256 5.440703 21 C 8.503620 6.289254 6.503710 6.129128 6.732221 22 C 9.460517 7.365746 7.566232 7.320385 7.834972 23 C 9.560183 7.552853 7.595950 7.511333 7.870763 24 C 8.714044 6.707590 6.562472 6.562979 6.804668 25 C 7.670177 5.508675 5.308910 5.204922 5.503907 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832046 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929056 5.585206 5.825826 4.937391 5.690510 37 H 8.659603 6.449467 6.798045 6.300345 7.019205 38 H 10.274776 8.229362 8.528026 8.252156 8.814282 39 H 9.033109 7.165570 6.900368 7.033041 7.137528 40 H 7.147289 5.020240 4.586416 4.572749 4.724585 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906747 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909770 12.699385 9.051039 31 C 4.495733 6.774633 6.558646 11.440326 7.717162 32 H 7.043093 8.465490 7.693703 10.053679 7.990198 33 H 5.483049 7.204112 7.028730 11.452366 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468238 8.672353 8.596873 13.568337 9.808872 44 H 3.049301 4.665488 4.602089 9.545811 5.747068 45 H 2.623374 3.921546 3.446822 7.860628 4.308937 46 H 2.745621 4.789291 4.146993 8.477256 5.020541 47 H 2.700052 4.528902 4.396531 9.376485 5.559690 48 H 3.427317 5.715038 5.377687 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055097 9.015264 7.911963 6.700156 27 C 8.711419 9.628438 9.393110 8.173884 7.079438 28 C 10.088301 11.010349 10.757911 9.520393 8.445694 29 C 10.817761 11.836888 11.713371 10.535974 9.383830 30 C 10.270429 11.383241 11.420369 10.341300 9.107801 31 C 8.912954 10.044797 10.136568 9.106827 7.846108 32 H 8.879334 9.442943 9.191024 8.330416 7.694269 33 H 8.969995 10.022675 10.224538 9.403422 8.276892 34 H 5.160748 6.037925 5.861529 4.729841 3.552045 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296478 9.101420 8.733039 7.457224 6.460443 42 H 11.892839 12.903430 12.754390 11.557537 10.424636 43 H 10.976482 12.139623 12.262293 11.233658 9.970251 44 H 6.692576 7.867229 8.214280 7.467608 6.220820 45 H 5.283430 6.336364 6.570608 5.817240 4.652512 46 H 6.374903 7.348613 7.216851 6.058116 4.837739 47 H 6.758738 7.900337 8.039849 7.068841 5.767803 48 H 7.786844 8.873841 8.856173 7.736181 6.466000 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329212 33 H 3.348082 4.237514 4.660454 4.382062 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935400 9.105492 37 H 8.309227 9.146104 10.504753 11.118319 10.448019 38 H 10.029813 10.650169 12.032746 12.826658 12.324540 39 H 8.139320 8.219534 9.518576 10.628894 10.573995 40 H 5.883811 6.142767 7.490292 8.483725 8.304189 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721984 5.487676 5.324556 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774531 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331267 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310287 8.046205 5.279226 5.197183 37 H 9.072869 9.301207 9.026163 5.700333 6.817861 38 H 10.971870 10.242499 10.818333 7.063397 8.931859 39 H 9.411364 8.364167 9.786867 4.994563 8.045868 40 H 7.099410 7.196720 7.761616 2.741965 5.591223 41 H 3.357700 5.078574 4.931269 3.150424 4.414837 42 H 3.376614 7.024975 5.155092 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379848 3.252111 46 H 4.351665 7.432435 6.365633 2.576278 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513064 48 H 3.200021 7.616003 5.752999 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279474 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843072 10.147177 7.398564 5.472349 42 H 10.990459 12.196733 13.897872 11.612039 9.505211 43 H 9.597244 11.068623 13.046746 11.520536 9.212931 44 H 5.528244 6.684864 8.665978 8.017212 5.814960 45 H 4.821000 5.454496 7.177328 6.353706 4.313701 46 H 5.806220 6.818424 8.372637 6.278733 3.955086 47 H 5.431131 6.955505 8.830812 7.476257 5.102189 48 H 6.719077 8.079680 9.865093 7.988516 5.618486 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245952514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847681749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000011 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2364. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2364. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000265 0.000001189 -0.000000221 2 9 0.000001206 0.000001536 0.000000537 3 9 0.000000527 0.000000464 0.000000267 4 8 -0.000000057 -0.000000145 -0.000000018 5 7 0.000001321 -0.000000278 0.000000714 6 7 0.000001136 -0.000000850 0.000000733 7 7 0.000002137 -0.000000500 0.000001157 8 7 -0.000000608 0.000000107 -0.000000343 9 7 -0.000002391 -0.000003048 -0.000001031 10 6 0.000001641 -0.000001117 0.000000996 11 6 0.000001816 -0.000000027 0.000000967 12 6 0.000000820 0.000000183 0.000000435 13 6 0.000000345 0.000000422 0.000000166 14 6 -0.000000069 0.000000959 -0.000000122 15 6 -0.000000566 0.000001199 -0.000000429 16 6 -0.000000239 0.000000690 -0.000000184 17 6 -0.000000634 0.000000514 -0.000000373 18 6 -0.000000789 -0.000000001 -0.000000469 19 6 -0.000001776 -0.000002739 -0.000000604 20 6 -0.000001117 -0.000000672 -0.000000522 21 6 -0.000001210 -0.000000863 -0.000000574 22 6 -0.000001662 -0.000001417 -0.000000625 23 6 -0.000001834 -0.000001868 -0.000000824 24 6 -0.000001620 -0.000001719 -0.000000903 25 6 -0.000001368 -0.000001080 -0.000000659 26 6 0.000000636 0.000000688 0.000000294 27 6 0.000000475 0.000000449 0.000000166 28 6 0.000000717 0.000000720 0.000000320 29 6 0.000001157 0.000001252 0.000000494 30 6 0.000001317 0.000001548 0.000000518 31 6 0.000001037 0.000001271 0.000000459 32 1 0.000001725 -0.000001572 0.000001073 33 1 0.000001981 0.000000506 0.000001006 34 1 -0.000000293 -0.000000273 -0.000000134 35 1 0.000000248 0.000001439 0.000000001 36 1 -0.000000739 0.000000547 -0.000000446 37 1 -0.000000996 -0.000000569 -0.000000491 38 1 -0.000001560 -0.000001666 -0.000000659 39 1 -0.000001793 -0.000002077 -0.000000795 40 1 -0.000001269 -0.000000948 -0.000000588 41 1 0.000000114 0.000000029 0.000000059 42 1 0.000001330 0.000001467 0.000000587 43 1 0.000001639 0.000001961 0.000000706 44 1 0.000001054 0.000000637 0.000000510 45 1 0.000000597 -0.000000120 0.000000323 46 1 -0.000000872 0.000000758 -0.000000533 47 1 -0.000000850 0.000001582 -0.000000596 48 1 -0.000000400 0.000001431 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000041 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 8.64D-12 DEPred=-1.56D-11 R=-5.52D-01 Trust test=-5.52D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.14307268D-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= 1.67554883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -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 0.000301 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.169555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900772 8.090901 6.694031 2 9 0 -1.723593 11.016819 3.033675 3 9 0 2.311121 9.211242 -0.086287 4 8 0 1.182481 8.320986 4.470151 5 7 0 1.081496 11.278852 4.989417 6 7 0 2.355110 11.067858 5.378290 7 7 0 2.183416 13.004734 4.225256 8 7 0 -0.474351 7.323279 6.509522 9 7 0 3.564397 4.010930 12.041751 10 6 0 2.971800 12.129580 4.897554 11 6 0 1.001191 12.430700 4.300992 12 6 0 0.044750 10.309838 5.235362 13 6 0 0.064244 9.133185 4.230343 14 6 0 -1.252281 8.309437 4.388234 15 6 0 -1.246091 7.079314 3.480141 16 6 0 -1.420535 7.885677 5.816487 17 6 0 -2.169481 7.369060 8.064594 18 6 0 -0.874044 7.026992 7.792595 19 6 0 2.813702 4.524000 11.323186 20 6 0 0.071487 6.388576 8.713487 21 6 0 -0.191009 6.312040 10.084744 22 6 0 0.701869 5.700244 10.942725 23 6 0 1.886961 5.155079 10.439288 24 6 0 2.162932 5.231769 9.071924 25 6 0 1.260630 5.843235 8.221553 26 6 0 0.183189 9.635533 2.803988 27 6 0 1.216712 9.193208 1.985014 28 6 0 1.305887 9.653692 0.684422 29 6 0 0.399090 10.549130 0.148829 30 6 0 -0.633369 11.001673 0.958239 31 6 0 -0.719162 10.539103 2.255727 32 1 0 4.028151 12.281124 5.043901 33 1 0 0.073612 12.798897 3.895131 34 1 0 1.028599 7.882541 5.322479 35 1 0 -2.084128 8.959700 4.117365 36 1 0 -2.727582 7.220938 8.972609 37 1 0 -1.093558 6.747603 10.489849 38 1 0 0.493975 5.647178 12.001441 39 1 0 3.079378 4.810761 8.684707 40 1 0 1.467072 5.897966 7.163117 41 1 0 1.944586 8.498234 2.371710 42 1 0 0.505983 10.884619 -0.871757 43 1 0 -1.366786 11.708157 0.598839 44 1 0 -0.910086 10.827575 5.197684 45 1 0 0.190099 9.913146 6.237513 46 1 0 -0.387972 6.452607 3.714452 47 1 0 -2.155264 6.497295 3.620385 48 1 0 -1.183212 7.378003 2.435296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831661 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655269 4.216189 4.777815 0.000000 5 N 5.378401 3.429594 5.616918 3.004798 0.000000 6 N 6.182050 4.704854 5.771531 3.121712 1.348271 7 N 7.489297 4.542729 5.744240 4.795763 2.185598 8 N 2.551627 5.223443 7.404590 2.810613 4.514193 9 N 9.329667 12.577391 13.255310 9.032122 10.427028 10 C 7.350194 5.172910 5.813077 4.229624 2.074952 11 C 6.307599 3.321084 5.597236 4.117188 1.344296 12 C 3.965790 2.911063 5.887555 2.415681 1.440249 13 C 3.993423 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753713 3.991401 5.469760 2.901695 5.033060 16 C 1.733004 4.199993 7.108102 2.962736 4.296259 17 C 1.712975 6.230177 9.481892 5.006179 5.942393 18 C 2.538971 6.267996 8.774566 4.116108 5.455296 19 C 8.173559 11.465589 12.344995 8.002629 9.420466 20 C 3.976234 7.543421 9.508913 4.793163 6.229254 21 C 4.690853 8.614020 10.868114 6.119313 7.228474 22 C 6.061820 9.833713 11.685714 6.999535 8.167426 23 C 6.750436 10.111340 11.288051 6.793368 8.237139 24 C 6.282524 9.221298 9.986541 5.628575 7.375878 25 C 4.970170 7.911109 9.025919 4.496485 6.326510 26 C 5.198955 2.365698 3.614112 2.345787 2.878117 27 C 6.351660 3.615334 2.342722 2.633980 3.659868 28 C 7.500246 4.068766 1.341734 4.015355 4.607003 29 C 7.731212 3.612043 2.345440 4.924648 4.942617 30 C 6.820046 2.344409 3.600930 4.776706 4.389532 31 C 5.518302 1.357313 4.053500 3.666056 3.355989 32 H 8.263828 6.222703 6.220225 4.910165 3.112924 33 H 6.232658 2.673547 5.807702 4.648863 2.126930 34 H 4.167075 4.757824 5.715336 0.970761 3.413013 35 H 2.839177 2.352893 6.087050 3.347111 4.019965 36 H 2.445148 7.119526 10.555257 6.063896 6.844089 37 H 4.413468 8.614968 11.380510 6.625152 7.451028 38 H 6.757566 10.685106 12.732547 8.021448 9.012736 39 H 7.105230 9.670462 9.843006 5.803652 7.712516 40 H 4.909894 7.309945 8.015240 3.633742 5.816148 41 H 6.505833 4.498556 2.585436 2.239570 3.915246 42 H 8.755112 4.498988 2.583733 5.963711 5.902542 43 H 7.251828 2.556107 4.497887 5.740971 5.045351 44 H 3.700171 2.319600 6.396019 3.345315 2.052663 45 H 3.616969 3.891644 6.706852 2.577473 2.053652 46 H 4.228009 4.804099 5.416713 2.555042 5.203606 47 H 3.541562 4.577845 6.407302 3.897241 5.934151 48 H 4.647047 3.727070 4.682896 3.259809 5.183537 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827775 6.675367 0.000000 9 N 9.780814 11.995550 7.608462 0.000000 10 C 1.318584 1.356256 6.129838 10.830660 0.000000 11 C 2.202501 1.316399 5.756786 11.721003 2.080831 12 C 2.435732 3.585620 3.288234 9.919229 3.463119 13 C 3.210733 4.413593 2.959814 9.975302 4.228171 14 C 4.647835 5.820342 2.465268 10.012686 5.718019 15 C 5.699132 6.886749 3.135643 10.288681 6.730887 16 C 4.957196 6.459507 1.300712 8.866630 6.176387 17 C 6.431894 8.090059 2.300828 7.744170 7.689308 18 C 5.708319 7.603116 1.376160 6.844831 7.014854 19 C 8.852919 11.077036 6.466731 1.158931 9.957840 20 C 6.183377 8.269100 2.455416 5.378751 7.478788 21 C 7.158997 9.206718 3.726271 4.819550 8.411543 22 C 7.906164 10.033691 4.865288 3.500816 9.112246 23 C 7.797039 10.015946 5.071483 2.586650 8.973926 24 C 6.909400 9.160218 4.230317 3.503487 8.103050 25 C 6.048034 8.252818 2.851621 4.822717 7.314041 26 C 3.660032 4.168025 4.416997 11.331593 4.287148 27 C 4.040370 4.525586 5.179527 11.554462 4.492827 28 C 5.013295 4.953487 6.521646 12.881403 5.162922 29 C 5.607349 5.082427 7.185223 13.935883 5.627348 30 C 5.335939 4.756041 6.661278 13.759941 5.457803 31 C 4.413744 4.287580 5.338186 12.519273 4.809580 32 H 2.093536 2.144024 6.855712 10.843481 1.077154 33 H 3.225135 2.145373 6.092429 12.481241 3.138843 34 H 3.450942 5.364175 1.995170 8.158937 4.689769 35 H 5.073569 5.880975 3.315369 10.917512 6.018242 36 H 7.317902 8.950283 3.339809 7.701480 8.554753 37 H 7.529007 9.441153 4.069130 5.620883 8.761653 38 H 8.758637 10.837754 5.823070 3.479430 9.931080 39 H 7.113945 9.371800 4.865507 3.484928 8.241311 40 H 5.540939 7.723363 2.495562 5.635667 6.799264 41 H 3.976308 4.878649 4.934903 10.782828 4.541115 42 H 6.520425 5.769593 8.253937 14.945240 6.396493 43 H 6.091441 5.237933 7.413485 14.645959 6.122081 44 H 3.279003 3.905815 3.767077 10.645605 4.105402 45 H 2.599788 4.192900 2.687544 8.939308 3.800780 46 H 5.620801 7.057147 2.928814 9.535561 6.701926 47 H 6.657609 7.844538 3.443085 10.479310 7.722731 48 H 5.898811 6.796929 4.135794 11.232139 6.775272 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428770 1.547565 0.000000 14 C 4.697931 2.530122 1.561002 0.000000 15 C 5.861860 3.896583 2.549151 1.529011 0.000000 16 C 5.368307 2.891596 2.505334 1.499263 2.477734 17 C 7.059608 4.642795 4.775264 3.903997 4.685490 18 C 6.701333 4.261538 4.243356 3.657514 4.328790 19 C 10.729041 8.843337 8.894522 8.885680 9.193743 20 C 7.539345 5.241599 5.256568 4.914253 5.440684 21 C 8.503595 6.289235 6.503693 6.129121 6.732214 22 C 9.460510 7.365742 7.566222 7.320379 7.834957 23 C 9.560227 7.552889 7.595960 7.511329 7.870732 24 C 8.714129 6.707659 6.562503 6.562978 6.804624 25 C 7.670255 5.508743 5.308942 5.204922 5.503866 26 C 3.274616 2.526942 1.516902 2.515738 3.005707 27 C 3.986422 3.631132 2.524537 3.557027 3.573423 28 C 4.569922 4.767814 3.792909 4.697815 4.577779 29 C 4.598183 5.104472 4.333103 5.071075 5.083688 30 C 3.985963 4.385461 3.832047 4.404095 4.703224 31 C 3.274273 3.084534 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126787 6.639815 7.571116 33 H 1.077356 2.827095 3.681019 4.707057 5.884510 34 H 4.661539 2.620558 1.920118 2.501493 3.035391 35 H 4.647661 2.757701 2.158325 1.090038 2.155043 36 H 7.929022 5.585172 5.825811 4.937393 5.690526 37 H 8.659533 6.449410 6.798008 6.300335 7.019210 38 H 10.274744 8.229340 8.528005 8.252149 8.814273 39 H 9.033233 7.165668 6.900415 7.033042 7.137473 40 H 7.147407 5.020345 4.586473 4.572751 4.724527 41 H 4.480671 3.884815 2.719074 3.784437 3.663655 42 H 5.421525 6.151424 5.412401 6.114782 6.040623 43 H 4.453686 5.044311 4.676126 5.091553 5.453682 44 H 2.650858 1.086822 2.180831 2.667082 4.136703 45 H 3.278119 1.087565 2.157060 2.841157 4.206703 46 H 6.165339 4.168771 2.766973 2.156114 1.088133 47 H 6.755126 4.688678 3.499455 2.165371 1.088581 48 H 5.812245 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018716 2.496325 3.709328 1.398252 22 C 5.963139 4.394682 3.763918 2.447068 2.416751 23 C 6.306027 5.195729 4.258190 1.427721 2.792105 24 C 5.521081 4.934828 3.752697 2.447983 2.416780 25 C 4.140598 3.757451 2.478329 3.711137 1.397661 26 C 3.835241 6.192409 5.727864 10.277359 6.743692 27 C 4.831655 7.194102 6.541540 10.561881 7.379014 28 C 6.074318 8.471402 7.885288 11.906743 8.755033 29 C 6.521301 8.908969 8.511961 12.922802 9.527376 30 C 5.825087 8.127472 7.909769 12.699397 9.051042 31 C 4.495732 6.774624 6.558645 11.440341 7.717167 32 H 7.043083 8.465435 7.693681 10.053719 7.990191 33 H 5.483048 7.204097 7.028739 11.452424 8.019275 34 H 2.498461 4.243886 3.233185 7.104567 3.827130 35 H 2.116813 4.256529 4.325157 9.776914 5.690492 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821041 2.725010 2.720555 4.572258 2.154459 38 H 6.850539 5.055456 4.635704 2.665088 3.396883 39 H 6.158815 5.871963 4.619208 2.667281 3.396724 40 H 3.755353 4.025083 2.674278 4.583380 2.142895 41 H 4.854457 7.114036 6.284522 9.832539 6.940986 42 H 7.578769 9.968733 9.584193 13.946314 10.596230 43 H 6.468237 8.672345 8.596873 13.568353 9.808877 44 H 3.049302 4.665466 4.602097 9.545859 5.747092 45 H 2.623364 3.921507 3.446819 7.860677 4.308956 46 H 2.745619 4.789300 4.146979 8.477210 5.020513 47 H 2.700054 4.528926 4.396526 9.376442 5.559670 48 H 3.427317 5.715050 5.377680 10.154567 6.478341 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397042 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012181 9.055085 9.015271 7.911987 6.700180 27 C 8.711397 9.628419 9.393107 8.173899 7.079454 28 C 10.088280 11.010330 10.757907 9.520405 8.445707 29 C 10.817743 11.836873 11.713372 10.535990 9.383847 30 C 10.270416 11.383232 11.420377 10.341324 9.107824 31 C 8.912941 10.044791 10.136580 9.106855 7.846135 32 H 8.879266 9.442894 9.191050 8.330511 7.694352 33 H 8.969986 10.022682 10.224587 9.403503 8.276966 34 H 5.160725 6.037908 5.861532 4.729867 3.552075 35 H 6.797325 8.060483 8.379224 7.515494 6.143625 36 H 2.914986 4.237334 5.264307 5.280510 4.285789 37 H 1.080935 2.127349 3.379672 3.861735 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861356 3.385481 2.138126 1.079769 41 H 8.296451 9.101395 8.733030 7.457234 6.460455 42 H 11.892821 12.903414 12.754390 11.557551 10.424650 43 H 10.976471 12.139618 12.262305 11.233685 9.970275 44 H 6.692569 7.867237 8.214322 7.467678 6.220887 45 H 5.283407 6.336361 6.570651 5.817323 4.652593 46 H 6.374887 7.348588 7.216808 6.058058 4.837684 47 H 6.758740 7.900327 8.039811 7.068780 5.767744 48 H 7.786835 8.873824 8.856141 7.736138 6.465960 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176881 5.176505 5.772276 6.334952 6.329249 33 H 3.348055 4.237478 4.660415 4.382027 3.514992 34 H 3.182844 3.590530 4.972468 5.854369 5.615846 35 H 2.706000 3.936622 4.874312 4.943878 4.031679 36 H 7.235658 8.262796 9.533164 9.935393 9.105483 37 H 8.309192 9.146067 10.504717 11.118286 10.447989 38 H 10.029791 10.650140 12.032717 12.826635 12.324522 39 H 8.139360 8.219564 9.518603 10.628924 10.574034 40 H 5.883857 6.142805 7.490324 8.483758 8.304228 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888944 4.185173 5.163145 5.223257 4.252033 45 H 3.444737 4.433508 5.670019 6.125376 5.452865 46 H 3.359491 3.616194 4.721989 5.487680 5.324559 47 H 3.997925 4.616558 5.528317 5.915555 5.449093 48 H 2.664475 3.042591 3.799992 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774559 0.000000 33 H 2.902207 4.150439 0.000000 34 H 4.417801 5.331271 5.207675 0.000000 35 H 2.797023 7.017854 4.409610 3.507370 0.000000 36 H 7.756319 9.310218 8.046185 5.279210 5.197185 37 H 9.072839 9.301080 9.026114 5.700293 6.817856 38 H 10.971854 10.242411 10.818320 7.063370 8.931858 39 H 9.411407 8.364326 9.786980 4.994607 8.045875 40 H 7.099454 7.196868 7.761721 2.742033 5.591230 41 H 3.357700 5.078593 4.931233 3.150421 4.414838 42 H 3.376614 7.025020 5.155058 6.903200 5.941828 43 H 2.128704 7.013716 3.758989 6.533451 4.522014 44 H 2.962226 5.150013 2.559378 3.528073 2.456506 45 H 4.131973 4.665048 3.718586 2.379859 3.252107 46 H 4.351668 7.432441 6.365618 2.576263 3.053654 47 H 4.501210 8.585668 6.689810 3.866912 2.513064 48 H 3.200022 7.616017 5.752983 3.671851 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279495 0.000000 38 H 4.693503 2.452776 0.000000 39 H 6.293856 4.941992 4.287730 0.000000 40 H 4.756011 4.283206 4.941578 2.469166 0.000000 41 H 8.187338 8.843031 10.147143 7.398590 5.472385 42 H 10.990453 12.196701 13.897848 11.612067 9.505241 43 H 9.597235 11.068596 13.046732 11.520577 9.212970 44 H 5.528217 6.684821 8.665968 8.017306 5.815054 45 H 4.820954 5.454429 7.177303 6.353819 4.313824 46 H 5.806232 6.818422 8.372619 6.278663 3.955010 47 H 5.431161 6.955531 8.830814 7.476177 5.102104 48 H 6.719093 8.079681 9.865082 7.988462 5.618434 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643394 6.232706 4.704612 0.000000 45 H 4.474890 7.182289 6.118873 1.768568 0.000000 46 H 3.380587 6.440124 6.187562 4.648970 4.321497 47 H 4.729874 6.819838 6.074909 4.773852 4.900829 48 H 3.322962 5.107479 4.707070 4.427746 4.771770 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392852 0.0703506 0.0656581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8243655410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7845384637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000006 0.000021 -0.000024 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1272 226. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000311 0.000001182 -0.000000223 2 9 0.000001286 0.000001525 0.000000485 3 9 0.000000597 0.000000438 0.000000211 4 8 -0.000000134 -0.000000141 -0.000000070 5 7 0.000001612 -0.000000198 0.000000579 6 7 0.000001051 -0.000000850 0.000000796 7 7 0.000001999 -0.000000412 0.000001346 8 7 -0.000000617 0.000000192 -0.000000229 9 7 -0.000002265 -0.000003124 -0.000000892 10 6 0.000001663 -0.000001334 0.000000836 11 6 0.000001813 0.000000072 0.000000976 12 6 0.000000779 0.000000164 0.000000447 13 6 0.000000437 0.000000277 0.000000063 14 6 -0.000000195 0.000000962 -0.000000138 15 6 -0.000000535 0.000001251 -0.000000416 16 6 -0.000000077 0.000000626 -0.000000283 17 6 -0.000000658 0.000000417 -0.000000406 18 6 -0.000000726 -0.000000010 -0.000000426 19 6 -0.000002332 -0.000002325 -0.000001148 20 6 -0.000001083 -0.000000698 -0.000000501 21 6 -0.000001212 -0.000000897 -0.000000637 22 6 -0.000001325 -0.000001629 -0.000000703 23 6 -0.000001671 -0.000001979 -0.000000771 24 6 -0.000001594 -0.000001758 -0.000000452 25 6 -0.000001409 -0.000001025 -0.000000570 26 6 0.000000551 0.000000805 0.000000290 27 6 0.000000470 0.000000471 0.000000134 28 6 0.000000717 0.000000642 0.000000485 29 6 0.000001096 0.000001327 0.000000465 30 6 0.000001328 0.000001562 0.000000516 31 6 0.000001005 0.000001220 0.000000541 32 1 0.000001709 -0.000001567 0.000001052 33 1 0.000001977 0.000000472 0.000001043 34 1 -0.000000291 -0.000000261 -0.000000070 35 1 0.000000276 0.000001450 0.000000005 36 1 -0.000000748 0.000000568 -0.000000452 37 1 -0.000001023 -0.000000619 -0.000000493 38 1 -0.000001600 -0.000001674 -0.000000725 39 1 -0.000001874 -0.000001981 -0.000000793 40 1 -0.000001251 -0.000000911 -0.000000592 41 1 0.000000105 0.000000007 0.000000018 42 1 0.000001327 0.000001477 0.000000566 43 1 0.000001667 0.000001955 0.000000710 44 1 0.000001011 0.000000641 0.000000500 45 1 0.000000602 -0.000000093 0.000000381 46 1 -0.000000868 0.000000751 -0.000000525 47 1 -0.000000855 0.000001576 -0.000000600 48 1 -0.000000425 0.000001458 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000001039 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 0.000000068 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.55D-12 DEPred=-2.17D-11 R=-2.10D-01 Trust test=-2.10D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.03934285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33863 0.66137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.497778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090867 6.694018 2 9 0 -1.723581 11.016834 3.033691 3 9 0 2.311102 9.211236 -0.086299 4 8 0 1.182474 8.320965 4.470139 5 7 0 1.081516 11.278834 4.989415 6 7 0 2.355135 11.067825 5.378265 7 7 0 2.183437 13.004718 4.225260 8 7 0 -0.474353 7.323285 6.509524 9 7 0 3.564411 4.010982 12.041769 10 6 0 2.971825 12.129547 4.897532 11 6 0 1.001209 12.430693 4.301008 12 6 0 0.044766 10.309826 5.235365 13 6 0 0.064244 9.133177 4.230341 14 6 0 -1.252287 8.309441 4.388234 15 6 0 -1.246114 7.079323 3.480133 16 6 0 -1.420540 7.885672 5.816485 17 6 0 -2.169496 7.369027 8.064582 18 6 0 -0.874052 7.026982 7.792592 19 6 0 2.813712 4.524042 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191036 6.312004 10.084738 22 6 0 0.701846 5.700221 10.942724 23 6 0 1.886966 5.155106 10.439297 24 6 0 2.162960 5.231832 9.071941 25 6 0 1.260653 5.843285 8.221566 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216702 9.193201 1.985007 28 6 0 1.305876 9.653692 0.684417 29 6 0 0.399084 10.549141 0.148833 30 6 0 -0.633366 11.001690 0.958250 31 6 0 -0.719158 10.539113 2.255736 32 1 0 4.028180 12.281081 5.043864 33 1 0 0.073625 12.798903 3.895167 34 1 0 1.028595 7.882527 5.322471 35 1 0 -2.084130 8.959713 4.117372 36 1 0 -2.727602 7.220894 8.972593 37 1 0 -1.093608 6.747526 10.489835 38 1 0 0.493934 5.647126 12.001435 39 1 0 3.079427 4.810863 8.684731 40 1 0 1.467113 5.898044 7.163134 41 1 0 1.944570 8.498217 2.371695 42 1 0 0.505977 10.884635 -0.871752 43 1 0 -1.366779 11.708182 0.598858 44 1 0 -0.910067 10.827569 5.197696 45 1 0 0.190119 9.913129 6.237514 46 1 0 -0.387998 6.452608 3.714434 47 1 0 -2.155291 6.497310 3.620380 48 1 0 -1.183240 7.378018 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655277 4.216189 4.777814 0.000000 5 N 5.378433 3.429587 5.616914 3.004801 0.000000 6 N 6.182087 4.704843 5.771509 3.121708 1.348271 7 N 7.489328 4.542721 5.744245 4.795773 2.185598 8 N 2.551627 5.223436 7.404594 2.810611 4.514181 9 N 9.329668 12.577372 13.255319 9.032119 10.426991 10 C 7.350230 5.172898 5.813061 4.229626 2.074951 11 C 6.307627 3.321079 5.597248 4.117199 1.344296 12 C 3.965820 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753695 3.991400 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006187 5.942417 18 C 2.538971 6.267994 8.774571 4.116113 5.455299 19 C 8.173560 11.465572 12.345003 8.002626 9.420433 20 C 3.976234 7.543414 9.508919 4.793165 6.229245 21 C 4.690852 8.614023 10.868130 6.119329 7.228493 22 C 6.061819 9.833711 11.685730 6.999547 8.167433 23 C 6.750436 10.111326 11.288059 6.793367 8.237112 24 C 6.282526 9.221274 9.986539 5.628559 7.375823 25 C 4.970172 7.911087 9.025915 4.496466 6.326458 26 C 5.198964 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606998 29 C 7.731217 3.612043 2.345440 4.924648 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518312 1.357313 4.053500 3.666056 3.355982 32 H 8.263866 6.222690 6.220199 4.910165 3.112923 33 H 6.232680 2.673548 5.807730 4.648877 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555261 6.063905 6.844119 37 H 4.413467 8.614983 11.380533 6.625180 7.451076 38 H 6.757564 10.685109 12.732568 8.021466 9.012758 39 H 7.105232 9.670430 9.842996 5.803623 7.712435 40 H 4.909898 7.309914 8.015226 3.633702 5.816068 41 H 6.505836 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498988 2.583733 5.963711 5.902535 43 H 7.251837 2.556107 4.497887 5.740971 5.045342 44 H 3.700201 2.319600 6.396020 3.345315 2.052662 45 H 3.617007 3.891644 6.706850 2.577473 2.053652 46 H 4.227993 4.804098 5.416709 2.555041 5.203606 47 H 3.541531 4.577846 6.407302 3.897240 5.934151 48 H 4.647030 3.727068 4.682897 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675357 0.000000 9 N 9.780781 11.995508 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830623 0.000000 11 C 2.202501 1.316399 5.756774 11.720961 2.080831 12 C 2.435732 3.585620 3.288220 9.919198 3.463119 13 C 3.210727 4.413597 2.959809 9.975293 4.228168 14 C 4.647832 5.820343 2.465270 10.012689 5.718017 15 C 5.699127 6.886752 3.135657 10.288707 6.730884 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431927 8.090082 2.300827 7.744171 7.689339 18 C 5.708330 7.603119 1.376160 6.844832 7.014863 19 C 8.852890 11.076998 6.466732 1.158931 9.957807 20 C 6.183376 8.269090 2.455416 5.378752 7.478786 21 C 7.159030 9.206738 3.726274 4.819549 8.411576 22 C 7.906184 10.033699 4.865289 3.500815 9.112265 23 C 7.797017 10.015916 5.071484 2.586650 8.973902 24 C 6.909340 9.160158 4.230316 3.503487 8.102988 25 C 6.047980 8.252764 2.851619 4.822717 7.313986 26 C 3.660017 4.168026 4.416995 11.331586 4.287138 27 C 4.040352 4.525592 5.179528 11.554463 4.492816 28 C 5.013274 4.953490 6.521647 12.881405 5.162905 29 C 5.607327 5.082424 7.185223 13.935880 5.627328 30 C 5.335920 4.756034 6.661276 13.759932 5.457784 31 C 4.413728 4.287575 5.338182 12.519262 4.809566 32 H 2.093536 2.144024 6.855706 10.843445 1.077154 33 H 3.225135 2.145373 6.092416 12.481196 3.138843 34 H 3.450934 5.364176 1.995169 8.158933 4.689765 35 H 5.073565 5.880973 3.315368 10.917510 6.018238 36 H 7.317943 8.950313 3.339809 7.701481 8.554792 37 H 7.529074 9.441206 4.069134 5.620882 8.761721 38 H 8.758677 10.837780 5.823072 3.479429 9.931121 39 H 7.113852 9.371710 4.865505 3.484928 8.241213 40 H 5.540846 7.723279 2.495558 5.635667 6.799172 41 H 3.976293 4.878659 4.934905 10.782834 4.541108 42 H 6.520402 5.769589 8.253938 14.945239 6.396472 43 H 6.091422 5.237923 7.413482 14.645947 6.122061 44 H 3.279004 3.905813 3.767061 10.645570 4.105402 45 H 2.599793 4.192899 2.687528 8.939271 3.800782 46 H 5.620795 7.057151 2.928834 9.535596 6.701923 47 H 6.657605 7.844540 3.443100 10.479343 7.722728 48 H 5.898803 6.796931 4.135807 11.232167 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059626 4.642814 4.775272 3.903996 4.685482 18 C 6.701332 4.261537 4.243358 3.657515 4.328796 19 C 10.729003 8.843309 8.894513 8.885683 9.193768 20 C 7.539332 5.241588 5.256565 4.914255 5.440698 21 C 8.503608 6.289245 6.503703 6.129125 6.732220 22 C 9.460511 7.365742 7.566228 7.320383 7.834969 23 C 9.560195 7.552864 7.595953 7.511332 7.870755 24 C 8.714073 6.707614 6.562483 6.562979 6.804655 25 C 7.670204 5.508699 5.308922 5.204923 5.503895 26 C 3.274624 2.526941 1.516902 2.515738 3.005707 27 C 3.986434 3.631132 2.524537 3.557027 3.573422 28 C 4.569933 4.767813 3.792909 4.697815 4.577778 29 C 4.598189 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274275 3.084533 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126783 6.639812 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884518 34 H 4.661540 2.620552 1.920116 2.501496 3.035400 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929045 5.585194 5.825821 4.937392 5.690515 37 H 8.659575 6.449444 6.798031 6.300341 7.019208 38 H 10.274760 8.229351 8.528017 8.252154 8.814281 39 H 9.033152 7.165604 6.900385 7.033042 7.137511 40 H 7.147331 5.020278 4.586437 4.572750 4.724566 41 H 4.480686 3.884816 2.719074 3.784437 3.663655 42 H 5.421530 6.151422 5.412401 6.114782 6.040622 43 H 4.453684 5.044309 4.676126 5.091554 5.453682 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427721 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277353 6.743691 27 C 4.831656 7.194107 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755036 29 C 6.521302 8.908974 8.511964 12.922800 9.527377 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717163 32 H 7.043089 8.465471 7.693694 10.053689 7.990193 33 H 5.483049 7.204107 7.028732 11.452383 8.019257 34 H 2.498464 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776912 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635704 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583379 2.142896 41 H 4.854457 7.114041 6.284528 9.832545 6.940992 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049302 4.665481 4.602091 9.545826 5.747076 45 H 2.623370 3.921533 3.446821 7.860643 4.308942 46 H 2.745621 4.789295 4.146990 8.477243 5.020534 47 H 2.700053 4.528910 4.396530 9.376472 5.559684 48 H 3.427317 5.715042 5.377686 10.154593 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911972 6.700165 27 C 8.711411 9.628431 9.393109 8.173890 7.079444 28 C 10.088293 11.010342 10.757910 9.520398 8.445700 29 C 10.817754 11.836882 11.713371 10.535980 9.383837 30 C 10.270424 11.383237 11.420371 10.341309 9.107810 31 C 8.912948 10.044794 10.136572 9.106837 7.846118 32 H 8.879306 9.442921 9.191029 8.330447 7.694297 33 H 8.969988 10.022674 10.224552 9.403449 8.276918 34 H 5.160739 6.037919 5.861530 4.729850 3.552056 35 H 6.797325 8.060482 8.379223 7.515492 6.143622 36 H 2.914982 4.237332 5.264309 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296468 9.101411 8.733036 7.457228 6.460448 42 H 11.892832 12.903424 12.754390 11.557542 10.424642 43 H 10.976477 12.139620 12.262297 11.233668 9.970260 44 H 6.692572 7.867230 8.214294 7.467633 6.220844 45 H 5.283419 6.336360 6.570621 5.817269 4.652540 46 H 6.374900 7.348607 7.216839 6.058099 4.837723 47 H 6.758740 7.900336 8.039838 7.068822 5.767784 48 H 7.786843 8.873837 8.856164 7.736168 6.465988 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176867 5.176487 5.772252 6.334925 6.329226 33 H 3.348074 4.237502 4.660441 4.382051 3.515010 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235666 8.262801 9.533169 9.935398 9.105489 37 H 8.309214 9.146090 10.504739 11.118306 10.448007 38 H 10.029804 10.650158 12.032735 12.826649 12.324532 39 H 8.139335 8.219546 9.518587 10.628905 10.574010 40 H 5.883828 6.142782 7.490305 8.483738 8.304204 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252033 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359489 3.616190 4.721986 5.487677 5.324557 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774541 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331267 5.207679 0.000000 35 H 2.797024 7.017849 4.409610 3.507371 0.000000 36 H 7.756326 9.310263 8.046198 5.279220 5.197183 37 H 9.072857 9.301158 9.026142 5.700318 6.817858 38 H 10.971863 10.242463 10.818324 7.063387 8.931858 39 H 9.411380 8.364221 9.786906 4.994579 8.045871 40 H 7.099427 7.196772 7.761654 2.741990 5.591226 41 H 3.357700 5.078580 4.931257 3.150423 4.414838 42 H 3.376614 7.024990 5.155081 6.903201 5.941829 43 H 2.128704 7.013692 3.759001 6.533451 4.522015 44 H 2.962226 5.150014 2.559372 3.528067 2.456504 45 H 4.131972 4.665051 3.718581 2.379851 3.252109 46 H 4.351665 7.432437 6.365628 2.576275 3.053653 47 H 4.501211 8.585664 6.689816 3.866920 2.513064 48 H 3.200021 7.616008 5.752994 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941578 2.469165 0.000000 41 H 8.187344 8.843057 10.147165 7.398575 5.472363 42 H 10.990457 12.196721 13.897862 11.612050 9.505223 43 H 9.597241 11.068612 13.046740 11.520551 9.212946 44 H 5.528235 6.684847 8.665972 8.017245 5.814994 45 H 4.820984 5.454469 7.177316 6.353746 4.313745 46 H 5.806225 6.818426 8.372633 6.278712 3.955062 47 H 5.431142 6.955516 8.830815 7.476231 5.102160 48 H 6.719082 8.079681 9.865091 7.988500 5.618470 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440121 6.187559 4.648969 4.321500 47 H 4.729874 6.819839 6.074910 4.773851 4.900832 48 H 3.322964 5.107479 4.707068 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245155055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846884297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000008 -0.000014 0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001189 -0.000000251 2 9 0.000001230 0.000001536 0.000000531 3 9 0.000000556 0.000000448 0.000000240 4 8 -0.000000065 -0.000000157 -0.000000021 5 7 0.000001258 -0.000000203 0.000000656 6 7 0.000001191 -0.000000899 0.000000737 7 7 0.000002055 -0.000000536 0.000001176 8 7 -0.000000643 0.000000111 -0.000000245 9 7 -0.000002285 -0.000003114 -0.000000927 10 6 0.000001686 -0.000001087 0.000000984 11 6 0.000001811 -0.000000002 0.000000975 12 6 0.000000757 0.000000150 0.000000438 13 6 0.000000357 0.000000472 0.000000146 14 6 -0.000000051 0.000000966 -0.000000130 15 6 -0.000000552 0.000001197 -0.000000427 16 6 -0.000000243 0.000000705 -0.000000239 17 6 -0.000000537 0.000000471 -0.000000381 18 6 -0.000000773 -0.000000024 -0.000000420 19 6 -0.000002188 -0.000002464 -0.000000996 20 6 -0.000001108 -0.000000665 -0.000000581 21 6 -0.000001162 -0.000000901 -0.000000570 22 6 -0.000001443 -0.000001534 -0.000000677 23 6 -0.000001731 -0.000001928 -0.000000740 24 6 -0.000001669 -0.000001716 -0.000000681 25 6 -0.000001347 -0.000001101 -0.000000569 26 6 0.000000577 0.000000735 0.000000278 27 6 0.000000448 0.000000455 0.000000187 28 6 0.000000658 0.000000760 0.000000319 29 6 0.000001152 0.000001254 0.000000508 30 6 0.000001344 0.000001522 0.000000555 31 6 0.000001090 0.000001230 0.000000433 32 1 0.000001728 -0.000001577 0.000001067 33 1 0.000002039 0.000000483 0.000001043 34 1 -0.000000284 -0.000000279 -0.000000126 35 1 0.000000244 0.000001439 0.000000008 36 1 -0.000000747 0.000000544 -0.000000445 37 1 -0.000001025 -0.000000573 -0.000000485 38 1 -0.000001578 -0.000001661 -0.000000726 39 1 -0.000001848 -0.000002029 -0.000000789 40 1 -0.000001265 -0.000000937 -0.000000583 41 1 0.000000122 0.000000014 0.000000060 42 1 0.000001330 0.000001464 0.000000600 43 1 0.000001646 0.000001961 0.000000709 44 1 0.000001093 0.000000622 0.000000512 45 1 0.000000606 -0.000000110 0.000000320 46 1 -0.000000880 0.000000763 -0.000000536 47 1 -0.000000860 0.000001573 -0.000000595 48 1 -0.000000402 0.000001432 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000018 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 4.55D-12 DEPred=-4.50D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.48438917D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93604 0.06396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 0.00000 -0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13789 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 -0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 -0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 -0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 0.00000 -0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 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D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.360426D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090867 6.694018 2 9 0 -1.723581 11.016834 3.033691 3 9 0 2.311103 9.211237 -0.086299 4 8 0 1.182475 8.320965 4.470139 5 7 0 1.081515 11.278835 4.989415 6 7 0 2.355134 11.067826 5.378264 7 7 0 2.183434 13.004720 4.225261 8 7 0 -0.474353 7.323284 6.509524 9 7 0 3.564409 4.010980 12.041770 10 6 0 2.971823 12.129550 4.897532 11 6 0 1.001206 12.430694 4.301008 12 6 0 0.044766 10.309826 5.235365 13 6 0 0.064245 9.133177 4.230341 14 6 0 -1.252286 8.309440 4.388233 15 6 0 -1.246113 7.079322 3.480132 16 6 0 -1.420539 7.885672 5.816484 17 6 0 -2.169495 7.369027 8.064582 18 6 0 -0.874051 7.026982 7.792591 19 6 0 2.813711 4.524040 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191033 6.312009 10.084739 22 6 0 0.701849 5.700226 10.942725 23 6 0 1.886965 5.155105 10.439298 24 6 0 2.162957 5.231826 9.071940 25 6 0 1.260650 5.843279 8.221565 26 6 0 0.183187 9.635531 2.803988 27 6 0 1.216703 9.193201 1.985007 28 6 0 1.305876 9.653693 0.684417 29 6 0 0.399084 10.549142 0.148833 30 6 0 -0.633366 11.001690 0.958250 31 6 0 -0.719158 10.539113 2.255736 32 1 0 4.028178 12.281084 5.043863 33 1 0 0.073623 12.798903 3.895169 34 1 0 1.028597 7.882527 5.322471 35 1 0 -2.084130 8.959712 4.117372 36 1 0 -2.727602 7.220894 8.972592 37 1 0 -1.093603 6.747537 10.489836 38 1 0 0.493938 5.647135 12.001436 39 1 0 3.079421 4.810852 8.684731 40 1 0 1.467109 5.898034 7.163133 41 1 0 1.944571 8.498218 2.371695 42 1 0 0.505977 10.884636 -0.871751 43 1 0 -1.366779 11.708182 0.598858 44 1 0 -0.910067 10.827568 5.197697 45 1 0 0.190120 9.913129 6.237514 46 1 0 -0.387996 6.452607 3.714434 47 1 0 -2.155289 6.497309 3.620379 48 1 0 -1.183239 7.378017 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378432 3.429586 5.616914 3.004801 0.000000 6 N 6.182087 4.704842 5.771509 3.121709 1.348271 7 N 7.489327 4.542719 5.744246 4.795774 2.185598 8 N 2.551627 5.223436 7.404594 2.810611 4.514181 9 N 9.329667 12.577373 13.255320 9.032120 10.426993 10 C 7.350229 5.172897 5.813061 4.229627 2.074952 11 C 6.307626 3.321078 5.597249 4.117199 1.344296 12 C 3.965819 2.911061 5.887554 2.415682 1.440250 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436165 3.824311 15 C 3.753695 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006187 5.942416 18 C 2.538971 6.267994 8.774571 4.116113 5.455299 19 C 8.173559 11.465572 12.345004 8.002627 9.420435 20 C 3.976234 7.543414 9.508919 4.793165 6.229245 21 C 4.690852 8.614020 10.868129 6.119327 7.228489 22 C 6.061819 9.833709 11.685729 6.999546 8.167430 23 C 6.750436 10.111326 11.288060 6.793367 8.237113 24 C 6.282526 9.221276 9.986541 5.628561 7.375828 25 C 4.970171 7.911089 9.025918 4.496469 6.326464 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606998 29 C 7.731217 3.612043 2.345440 4.924648 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518311 1.357313 4.053500 3.666056 3.355982 32 H 8.263866 6.222689 6.220199 4.910165 3.112923 33 H 6.232677 2.673547 5.807732 4.648878 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413010 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555261 6.063905 6.844118 37 H 4.413466 8.614979 11.380531 6.625177 7.451069 38 H 6.757564 10.685106 12.732567 8.021464 9.012753 39 H 7.105232 9.670433 9.843001 5.803627 7.712443 40 H 4.909898 7.309918 8.015230 3.633708 5.816077 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902534 43 H 7.251836 2.556107 4.497887 5.740971 5.045342 44 H 3.700199 2.319600 6.396020 3.345315 2.052662 45 H 3.617006 3.891644 6.706850 2.577473 2.053652 46 H 4.227994 4.804098 5.416710 2.555040 5.203606 47 H 3.541532 4.577846 6.407302 3.897240 5.934151 48 H 4.647030 3.727068 4.682897 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675358 0.000000 9 N 9.780784 11.995511 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830626 0.000000 11 C 2.202501 1.316399 5.756774 11.720963 2.080831 12 C 2.435732 3.585620 3.288220 9.919198 3.463119 13 C 3.210727 4.413597 2.959810 9.975293 4.228168 14 C 4.647832 5.820343 2.465270 10.012689 5.718017 15 C 5.699127 6.886752 3.135657 10.288707 6.730884 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431927 8.090081 2.300827 7.744170 7.689339 18 C 5.708330 7.603119 1.376160 6.844831 7.014864 19 C 8.852892 11.077001 6.466732 1.158931 9.957811 20 C 6.183377 8.269091 2.455416 5.378751 7.478787 21 C 7.159027 9.206735 3.726273 4.819549 8.411572 22 C 7.906182 10.033696 4.865289 3.500815 9.112263 23 C 7.797020 10.015918 5.071484 2.586650 8.973905 24 C 6.909347 9.160164 4.230317 3.503487 8.102996 25 C 6.047987 8.252770 2.851620 4.822716 7.313993 26 C 3.660017 4.168026 4.416995 11.331587 4.287137 27 C 4.040352 4.525592 5.179528 11.554464 4.492816 28 C 5.013274 4.953490 6.521647 12.881407 5.162904 29 C 5.607327 5.082424 7.185224 13.935881 5.627327 30 C 5.335919 4.756033 6.661276 13.759933 5.457783 31 C 4.413728 4.287574 5.338183 12.519262 4.809565 32 H 2.093536 2.144024 6.855707 10.843450 1.077154 33 H 3.225135 2.145373 6.092416 12.481198 3.138843 34 H 3.450934 5.364176 1.995170 8.158934 4.689766 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317943 8.950312 3.339809 7.701480 8.554792 37 H 7.529068 9.441198 4.069133 5.620882 8.761713 38 H 8.758673 10.837775 5.823072 3.479429 9.931116 39 H 7.113862 9.371720 4.865506 3.484928 8.241224 40 H 5.540857 7.723290 2.495559 5.635667 6.799184 41 H 3.976293 4.878660 4.934906 10.782835 4.541109 42 H 6.520402 5.769589 8.253938 14.945240 6.396471 43 H 6.091421 5.237921 7.413482 14.645947 6.122060 44 H 3.279004 3.905813 3.767060 10.645570 4.105402 45 H 2.599793 4.192899 2.687528 8.939272 3.800782 46 H 5.620795 7.057151 2.928834 9.535596 6.701924 47 H 6.657605 7.844540 3.443100 10.479342 7.722728 48 H 5.898802 6.796931 4.135807 11.232166 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896583 2.549151 1.529011 0.000000 16 C 5.368310 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642813 4.775272 3.903996 4.685482 18 C 6.701332 4.261536 4.243358 3.657515 4.328796 19 C 10.729004 8.843309 8.894513 8.885683 9.193767 20 C 7.539332 5.241587 5.256565 4.914255 5.440698 21 C 8.503604 6.289242 6.503701 6.129124 6.732221 22 C 9.460508 7.365740 7.566227 7.320382 7.834969 23 C 9.560197 7.552864 7.595953 7.511332 7.870754 24 C 8.714078 6.707617 6.562485 6.562980 6.804654 25 C 7.670209 5.508702 5.308924 5.204923 5.503894 26 C 3.274624 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557027 3.573422 28 C 4.569933 4.767813 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884519 34 H 4.661541 2.620552 1.920116 2.501496 3.035400 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929043 5.585193 5.825820 4.937392 5.690516 37 H 8.659567 6.449438 6.798027 6.300340 7.019209 38 H 10.274754 8.229347 8.528015 8.252153 8.814281 39 H 9.033160 7.165610 6.900389 7.033043 7.137509 40 H 7.147340 5.020285 4.586442 4.572752 4.724564 41 H 4.480687 3.884816 2.719074 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040622 43 H 4.453683 5.044309 4.676126 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165345 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277353 6.743691 27 C 4.831656 7.194107 6.541544 10.561883 7.379017 28 C 6.074319 8.471407 7.885292 11.906747 8.755037 29 C 6.521302 8.908973 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717163 32 H 7.043090 8.465471 7.693695 10.053693 7.990195 33 H 5.483048 7.204105 7.028731 11.452384 8.019257 34 H 2.498464 4.243895 3.233190 7.104564 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832546 6.940993 42 H 7.578769 9.968736 9.584196 13.946314 10.596232 43 H 6.468238 8.672350 8.596872 13.568343 9.808874 44 H 3.049301 4.665479 4.602090 9.545826 5.747075 45 H 2.623370 3.921532 3.446820 7.860644 4.308942 46 H 2.745621 4.789296 4.146990 8.477243 5.020534 47 H 2.700053 4.528911 4.396530 9.376471 5.559684 48 H 3.427317 5.715043 5.377686 10.154593 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055091 9.015267 7.911974 6.700167 27 C 8.711409 9.628430 9.393110 8.173892 7.079447 28 C 10.088292 11.010341 10.757911 9.520401 8.445702 29 C 10.817752 11.836881 11.713372 10.535983 9.383839 30 C 10.270422 11.383236 11.420372 10.341311 9.107812 31 C 8.912946 10.044792 10.136572 9.106839 7.846120 32 H 8.879303 9.442919 9.191033 8.330456 7.694305 33 H 8.969984 10.022671 10.224553 9.403453 8.276922 34 H 5.160738 6.037918 5.861531 4.729853 3.552059 35 H 6.797324 8.060482 8.379223 7.515492 6.143623 36 H 2.914982 4.237332 5.264308 5.280514 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296467 9.101411 8.733037 7.457231 6.460451 42 H 11.892831 12.903423 12.754391 11.557545 10.424644 43 H 10.976475 12.139618 12.262297 11.233670 9.970262 44 H 6.692568 7.867227 8.214293 7.467635 6.220846 45 H 5.283416 6.336357 6.570621 5.817272 4.652544 46 H 6.374900 7.348607 7.216839 6.058098 4.837721 47 H 6.758742 7.900337 8.039837 7.068820 5.767782 48 H 7.786843 8.873837 8.856164 7.736168 6.465987 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176867 5.176487 5.772251 6.334924 6.329224 33 H 3.348075 4.237503 4.660442 4.382052 3.515010 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235665 8.262801 9.533168 9.935398 9.105489 37 H 8.309210 9.146087 10.504736 11.118303 10.448003 38 H 10.029802 10.650157 12.032733 12.826647 12.324530 39 H 8.139339 8.219550 9.518591 10.628910 10.574013 40 H 5.883833 6.142787 7.490309 8.483743 8.304208 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125374 5.452864 46 H 3.359489 3.616190 4.721986 5.487677 5.324557 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331268 5.207679 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310263 8.046196 5.279220 5.197183 37 H 9.072853 9.301151 9.026134 5.700315 6.817856 38 H 10.971860 10.242458 10.818319 7.063385 8.931857 39 H 9.411384 8.364234 9.786914 4.994583 8.045872 40 H 7.099431 7.196785 7.761662 2.741996 5.591228 41 H 3.357700 5.078580 4.931259 3.150423 4.414838 42 H 3.376614 7.024989 5.155083 6.903201 5.941829 43 H 2.128704 7.013690 3.759001 6.533451 4.522015 44 H 2.962227 5.150014 2.559372 3.528067 2.456504 45 H 4.131973 4.665051 3.718581 2.379851 3.252110 46 H 4.351665 7.432437 6.365628 2.576274 3.053653 47 H 4.501211 8.585664 6.689816 3.866920 2.513064 48 H 3.200021 7.616008 5.752995 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187344 8.843054 10.147164 7.398579 5.472368 42 H 10.990457 12.196718 13.897860 11.612055 9.505227 43 H 9.597240 11.068608 13.046737 11.520555 9.212950 44 H 5.528234 6.684840 8.665967 8.017250 5.814999 45 H 4.820983 5.454463 7.177312 6.353751 4.313752 46 H 5.806225 6.818427 8.372634 6.278710 3.955059 47 H 5.431142 6.955518 8.830816 7.476228 5.102156 48 H 6.719083 8.079682 9.865092 7.988499 5.618469 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440121 6.187559 4.648969 4.321500 47 H 4.729873 6.819839 6.074910 4.773851 4.900833 48 H 3.322964 5.107479 4.707069 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245176264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846905508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000003 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2773 2663. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000408 0.000001220 -0.000000242 2 9 0.000001188 0.000001549 0.000000556 3 9 0.000000541 0.000000449 0.000000256 4 8 -0.000000053 -0.000000149 -0.000000017 5 7 0.000001232 -0.000000193 0.000000674 6 7 0.000001238 -0.000000928 0.000000735 7 7 0.000002036 -0.000000552 0.000001183 8 7 -0.000000662 0.000000078 -0.000000082 9 7 -0.000002297 -0.000003078 -0.000000948 10 6 0.000001663 -0.000001080 0.000000979 11 6 0.000001864 0.000000040 0.000000948 12 6 0.000000802 0.000000127 0.000000433 13 6 0.000000368 0.000000445 0.000000158 14 6 -0.000000042 0.000000992 -0.000000177 15 6 -0.000000574 0.000001191 -0.000000430 16 6 -0.000000171 0.000000663 -0.000000212 17 6 -0.000000446 0.000000415 -0.000000356 18 6 -0.000000689 -0.000000017 -0.000000524 19 6 -0.000001859 -0.000002709 -0.000000673 20 6 -0.000001155 -0.000000648 -0.000000602 21 6 -0.000001221 -0.000000880 -0.000000737 22 6 -0.000001733 -0.000001437 -0.000000592 23 6 -0.000001788 -0.000001887 -0.000000820 24 6 -0.000001622 -0.000001646 -0.000000987 25 6 -0.000001479 -0.000000995 -0.000000585 26 6 0.000000586 0.000000715 0.000000309 27 6 0.000000474 0.000000436 0.000000160 28 6 0.000000662 0.000000766 0.000000299 29 6 0.000001153 0.000001246 0.000000523 30 6 0.000001349 0.000001530 0.000000532 31 6 0.000001095 0.000001256 0.000000391 32 1 0.000001725 -0.000001584 0.000001070 33 1 0.000002019 0.000000492 0.000001039 34 1 -0.000000298 -0.000000279 -0.000000132 35 1 0.000000226 0.000001450 0.000000000 36 1 -0.000000754 0.000000549 -0.000000465 37 1 -0.000001011 -0.000000614 -0.000000477 38 1 -0.000001577 -0.000001704 -0.000000643 39 1 -0.000001762 -0.000002040 -0.000000777 40 1 -0.000001241 -0.000000925 -0.000000537 41 1 0.000000120 0.000000011 0.000000067 42 1 0.000001331 0.000001463 0.000000604 43 1 0.000001649 0.000001963 0.000000714 44 1 0.000001046 0.000000646 0.000000509 45 1 0.000000599 -0.000000124 0.000000335 46 1 -0.000000868 0.000000757 -0.000000528 47 1 -0.000000855 0.000001583 -0.000000592 48 1 -0.000000401 0.000001436 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000055 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.61028294D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.814768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900812 8.090821 6.694005 2 9 0 -1.723564 11.016859 3.033712 3 9 0 2.311066 9.211214 -0.086319 4 8 0 1.182462 8.320939 4.470123 5 7 0 1.081551 11.278810 4.989410 6 7 0 2.355173 11.067776 5.378235 7 7 0 2.183485 13.004687 4.225258 8 7 0 -0.474357 7.323301 6.509532 9 7 0 3.564435 4.011056 12.041793 10 6 0 2.971871 12.129494 4.897504 11 6 0 1.001249 12.430679 4.301019 12 6 0 0.044790 10.309815 5.235367 13 6 0 0.064243 9.133169 4.230339 14 6 0 -1.252299 8.309452 4.388238 15 6 0 -1.246154 7.079341 3.480127 16 6 0 -1.420548 7.885673 5.816487 17 6 0 -2.169520 7.368980 8.064568 18 6 0 -0.874064 7.026970 7.792590 19 6 0 2.813730 4.524100 11.323220 20 6 0 0.071476 6.388580 8.713490 21 6 0 -0.191092 6.311918 10.084727 22 6 0 0.701798 5.700153 10.942717 23 6 0 1.886975 5.155145 10.439311 24 6 0 2.163018 5.231958 9.071969 25 6 0 1.260702 5.843393 8.221589 26 6 0 0.183181 9.635528 2.803986 27 6 0 1.216683 9.193186 1.984995 28 6 0 1.305853 9.653682 0.684407 29 6 0 0.399071 10.549148 0.148834 30 6 0 -0.633366 11.001708 0.958262 31 6 0 -0.719154 10.539126 2.255746 32 1 0 4.028231 12.281010 5.043819 33 1 0 0.073664 12.798907 3.895199 34 1 0 1.028589 7.882512 5.322462 35 1 0 -2.084135 8.959738 4.117389 36 1 0 -2.727634 7.220829 8.972571 37 1 0 -1.093712 6.747353 10.489811 38 1 0 0.493845 5.646989 12.001417 39 1 0 3.079528 4.811072 8.684774 40 1 0 1.467202 5.898217 7.163169 41 1 0 1.944544 8.498189 2.371673 42 1 0 0.505960 10.884644 -0.871750 43 1 0 -1.366770 11.708213 0.598879 44 1 0 -0.910036 10.827572 5.197709 45 1 0 0.190147 9.913113 6.237514 46 1 0 -0.388042 6.452613 3.714411 47 1 0 -2.155336 6.497338 3.620381 48 1 0 -1.183291 7.378044 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831703 0.000000 3 F 8.625066 5.410470 0.000000 4 O 4.655290 4.216189 4.777814 0.000000 5 N 5.378488 3.429583 5.616911 3.004803 0.000000 6 N 6.182143 4.704835 5.771492 3.121704 1.348271 7 N 7.489384 4.542716 5.744251 4.795780 2.185598 8 N 2.551627 5.223429 7.404596 2.810608 4.514163 9 N 9.329670 12.577350 13.255327 9.032114 10.426940 10 C 7.350286 5.172890 5.813047 4.229626 2.074951 11 C 6.307680 3.321078 5.597259 4.117207 1.344296 12 C 3.965870 2.911060 5.887553 2.415683 1.440250 13 C 3.993456 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790718 2.436164 3.824310 15 C 3.753664 3.991398 5.469757 2.901695 5.033059 16 C 1.733004 4.199997 7.108103 2.962737 4.296269 17 C 1.712975 6.230201 9.481901 5.006200 5.942459 18 C 2.538971 6.267997 8.774576 4.116119 5.455308 19 C 8.173562 11.465552 12.345011 8.002622 9.420387 20 C 3.976234 7.543408 9.508926 4.793168 6.229235 21 C 4.690850 8.614044 10.868160 6.119362 7.228547 22 C 6.061819 9.833723 11.685758 6.999574 8.167466 23 C 6.750438 10.111310 11.288067 6.793364 8.237075 24 C 6.282529 9.221233 9.986523 5.628523 7.375722 25 C 4.970175 7.911047 9.025898 4.496427 6.326360 26 C 5.198978 2.365698 3.614112 2.345787 2.878110 27 C 6.351673 3.615334 2.342722 2.633979 3.659863 28 C 7.500255 4.068765 1.341734 4.015355 4.606995 29 C 7.731226 3.612043 2.345440 4.924647 4.942606 30 C 6.820068 2.344409 3.600930 4.776706 4.389519 31 C 5.518330 1.357313 4.053500 3.666055 3.355978 32 H 8.263924 6.222680 6.220179 4.910162 3.112923 33 H 6.232728 2.673553 5.807754 4.648889 2.126929 34 H 4.167098 4.757820 5.715341 0.970761 3.413000 35 H 2.839177 2.352895 6.087052 3.347109 4.019960 36 H 2.445146 7.119554 10.555265 6.063920 6.844170 37 H 4.413464 8.615034 11.380583 6.625238 7.451194 38 H 6.757561 10.685136 12.732610 8.021508 9.012827 39 H 7.105236 9.670367 9.842960 5.803560 7.712280 40 H 4.909905 7.309849 8.015182 3.633614 5.815903 41 H 6.505841 4.498556 2.585435 2.239571 3.915246 42 H 8.755123 4.498987 2.583733 5.963711 5.902530 43 H 7.251853 2.556107 4.497887 5.740971 5.045337 44 H 3.700257 2.319599 6.396020 3.345316 2.052662 45 H 3.617065 3.891643 6.706849 2.577475 2.053653 46 H 4.227968 4.804093 5.416698 2.555039 5.203604 47 H 3.541480 4.577846 6.407300 3.897239 5.934151 48 H 4.647001 3.727061 4.682899 3.259816 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827749 6.675341 0.000000 9 N 9.780727 11.995443 7.608464 0.000000 10 C 1.318584 1.356256 6.129814 10.830560 0.000000 11 C 2.202501 1.316399 5.756757 11.720903 2.080831 12 C 2.435731 3.585620 3.288202 9.919158 3.463119 13 C 3.210721 4.413600 2.959803 9.975280 4.228165 14 C 4.647828 5.820344 2.465274 10.012694 5.718015 15 C 5.699121 6.886753 3.135679 10.288745 6.730880 16 C 4.957208 6.459517 1.300712 8.866632 6.176398 17 C 6.431976 8.090126 2.300826 7.744173 7.689388 18 C 5.708344 7.603128 1.376160 6.844833 7.014876 19 C 8.852842 11.076941 6.466733 1.158931 9.957753 20 C 6.183370 8.269079 2.455416 5.378753 7.478779 21 C 7.159100 9.206799 3.726279 4.819549 8.411647 22 C 7.906231 10.033737 4.865294 3.500816 9.112314 23 C 7.796981 10.015872 5.071485 2.586650 8.973861 24 C 6.909223 9.160040 4.230312 3.503488 8.102863 25 C 6.047868 8.252655 2.851613 4.822718 7.313871 26 C 3.660005 4.168029 4.416991 11.331577 4.287129 27 C 4.040337 4.525597 5.179528 11.554462 4.492806 28 C 5.013258 4.953494 6.521648 12.881407 5.162892 29 C 5.607311 5.082424 7.185223 13.935876 5.627314 30 C 5.335906 4.756032 6.661273 13.759921 5.457771 31 C 4.413717 4.287573 5.338178 12.519247 4.809555 32 H 2.093536 2.144024 6.855690 10.843380 1.077154 33 H 3.225135 2.145373 6.092399 12.481138 3.138843 34 H 3.450919 5.364170 1.995168 8.158928 4.689754 35 H 5.073560 5.880972 3.315367 10.917508 6.018233 36 H 7.318004 8.950367 3.339808 7.701487 8.554854 37 H 7.529215 9.441339 4.069145 5.620881 8.761867 38 H 8.758768 10.837862 5.823079 3.479429 9.931217 39 H 7.113665 9.371526 4.865499 3.484930 8.241014 40 H 5.540651 7.723101 2.495547 5.635666 6.798976 41 H 3.976280 4.878667 4.934908 10.782839 4.541101 42 H 6.520386 5.769589 8.253938 14.945236 6.396457 43 H 6.091409 5.237918 7.413479 14.645931 6.122048 44 H 3.279005 3.905811 3.767043 10.645528 4.105402 45 H 2.599797 4.192898 2.687506 8.939226 3.800784 46 H 5.620789 7.057151 2.928864 9.535648 6.701918 47 H 6.657600 7.844541 3.443123 10.479387 7.722724 48 H 5.898796 6.796933 4.135827 11.232208 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368316 2.891605 2.505338 1.499263 2.477734 17 C 7.059665 4.642849 4.775288 3.903996 4.685466 18 C 6.701338 4.261543 4.243363 3.657517 4.328803 19 C 10.728951 8.843273 8.894502 8.885688 9.193804 20 C 7.539319 5.241577 5.256564 4.914258 5.440716 21 C 8.503658 6.289285 6.503731 6.129134 6.732224 22 C 9.460540 7.365764 7.566248 7.320391 7.834981 23 C 9.560154 7.552834 7.595944 7.511337 7.870786 24 C 8.713968 6.707535 6.562445 6.562979 6.804702 25 C 7.670106 5.508620 5.308881 5.204921 5.503940 26 C 3.274631 2.526941 1.516902 2.515737 3.005704 27 C 3.986444 3.631131 2.524537 3.557026 3.573419 28 C 4.569942 4.767812 3.792909 4.697814 4.577774 29 C 4.598197 5.104470 4.333103 5.071075 5.083683 30 C 3.985969 4.385458 3.832047 4.404096 4.703220 31 C 3.274278 3.084532 2.547438 3.131008 3.707688 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707067 5.884526 34 H 4.661536 2.620543 1.920115 2.501500 3.035414 35 H 4.647660 2.757699 2.158324 1.090038 2.155043 36 H 7.929092 5.585236 5.825838 4.937390 5.690496 37 H 8.659689 6.449535 6.798086 6.300357 7.019197 38 H 10.274826 8.229400 8.528052 8.252165 8.814285 39 H 9.032993 7.165488 6.900324 7.033037 7.137572 40 H 7.147172 5.020146 4.586361 4.572743 4.724633 41 H 4.480698 3.884816 2.719075 3.784436 3.663653 42 H 5.421537 6.151421 5.412401 6.114782 6.040618 43 H 4.453685 5.044308 4.676126 5.091554 5.453677 44 H 2.650852 1.086822 2.180831 2.667080 4.136701 45 H 3.278115 1.087565 2.157062 2.841162 4.206710 46 H 6.165347 4.168772 2.766970 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236026 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586091 2.530681 1.466167 4.219826 0.000000 21 C 4.712339 3.018709 2.496326 3.709328 1.398252 22 C 5.963144 4.394678 3.763919 2.447068 2.416752 23 C 6.306029 5.195732 4.258192 1.427721 2.792106 24 C 5.521079 4.934836 3.752698 2.447983 2.416780 25 C 4.140595 3.757459 2.478330 3.711138 1.397660 26 C 3.835244 6.192427 5.727871 10.277345 6.743692 27 C 4.831657 7.194116 6.541549 10.561882 7.379021 28 C 6.074320 8.471414 7.885297 11.906747 8.755041 29 C 6.521303 8.908982 8.511968 12.922796 9.527380 30 C 5.825091 8.127488 7.909774 12.699379 9.051040 31 C 4.495736 6.774643 6.558649 11.440318 7.717162 32 H 7.043095 8.465523 7.693709 10.053633 7.990189 33 H 5.483054 7.204139 7.028734 11.452331 8.019241 34 H 2.498468 4.243908 3.233198 7.104558 3.827135 35 H 2.116813 4.256527 4.325155 9.776910 5.690488 36 H 3.480137 1.076062 2.205824 6.595803 2.931685 37 H 4.821053 2.724994 2.720558 4.572256 2.154460 38 H 6.850545 5.055448 4.635704 2.665088 3.396883 39 H 6.158809 5.871972 4.619209 2.667282 3.396724 40 H 3.755348 4.025098 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832550 6.940999 42 H 7.578771 9.968744 9.584200 13.946311 10.596235 43 H 6.468241 8.672362 8.596876 13.568329 9.808872 44 H 3.049308 4.665516 4.602095 9.545788 5.747063 45 H 2.623379 3.921577 3.446829 7.860602 4.308930 46 H 2.745624 4.789285 4.147005 8.477292 5.020563 47 H 2.700049 4.528880 4.396532 9.376513 5.559701 48 H 3.427317 5.715028 5.377693 10.154632 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408008 2.781624 2.405035 1.382451 0.000000 26 C 8.012219 9.055113 9.015261 7.911939 6.700131 27 C 8.711440 9.628456 9.393111 8.173865 7.079418 28 C 10.088322 11.010368 10.757913 9.520376 8.445676 29 C 10.817780 11.836904 11.713370 10.535954 9.383811 30 C 10.270448 11.383255 11.420364 10.341277 9.107779 31 C 8.912972 10.044811 10.136562 9.106801 7.846083 32 H 8.879386 9.442978 9.190988 8.330314 7.694176 33 H 8.970027 10.022693 10.224510 9.403353 8.276828 34 H 5.160770 6.037942 5.861527 4.729816 3.552016 35 H 6.797329 8.060485 8.379221 7.515484 6.143615 36 H 2.914971 4.237326 5.264314 5.280527 4.285806 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138124 1.079769 41 H 8.296500 9.101440 8.733043 7.457208 6.460425 42 H 11.892859 12.903446 12.754390 11.557518 10.424618 43 H 10.976499 12.139636 12.262287 11.233634 9.970228 44 H 6.692605 7.867246 8.214262 7.467559 6.220771 45 H 5.283465 6.336384 6.570586 5.817179 4.652448 46 H 6.374913 7.348630 7.216884 6.058162 4.837785 47 H 6.758728 7.900337 8.039873 7.068887 5.767848 48 H 7.786850 8.873853 8.856198 7.736215 6.466032 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176856 5.176472 5.772232 6.334905 6.329208 33 H 3.348090 4.237523 4.660463 4.382072 3.515028 34 H 3.182844 3.590534 4.972471 5.854371 5.615846 35 H 2.706001 3.936623 4.874315 4.943881 4.031682 36 H 7.235679 8.262811 9.533176 9.935407 9.105501 37 H 8.309267 9.146142 10.504790 11.118356 10.448057 38 H 10.029840 10.650198 12.032774 12.826685 12.324565 39 H 8.139279 8.219499 9.518543 10.628859 10.573956 40 H 5.883763 6.142724 7.490254 8.483687 8.304148 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372140 2.159669 1.079902 44 H 2.888944 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359481 3.616180 4.721974 5.487666 5.324547 47 H 3.997924 4.616556 5.528316 5.915555 5.449093 48 H 2.664474 3.042594 3.799992 4.217538 3.951577 31 32 33 34 35 31 C 0.000000 32 H 5.774528 0.000000 33 H 2.902237 4.150439 0.000000 34 H 4.417799 5.331255 5.207677 0.000000 35 H 2.797026 7.017844 4.409613 3.507373 0.000000 36 H 7.756340 9.310329 8.046237 5.279235 5.197180 37 H 9.072908 9.301317 9.026239 5.700372 6.817870 38 H 10.971895 10.242572 10.818376 7.063423 8.931864 39 H 9.411323 8.364004 9.786765 4.994521 8.045860 40 H 7.099365 7.196565 7.761514 2.741899 5.591215 41 H 3.357700 5.078567 4.931278 3.150427 4.414839 42 H 3.376613 7.024969 5.155103 6.903202 5.941831 43 H 2.128704 7.013674 3.759015 6.533450 4.522018 44 H 2.962225 5.150014 2.559367 3.528060 2.456502 45 H 4.131972 4.665054 3.718577 2.379841 3.252109 46 H 4.351658 7.432429 6.365635 2.576293 3.053653 47 H 4.501210 8.585658 6.689823 3.866932 2.513066 48 H 3.200015 7.616002 5.753003 3.671878 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.279452 0.000000 38 H 4.693486 2.452772 0.000000 39 H 6.293877 4.941991 4.287730 0.000000 40 H 4.756037 4.283207 4.941577 2.469162 0.000000 41 H 8.187352 8.843110 10.147208 7.398531 5.472307 42 H 10.990465 12.196770 13.897899 11.612006 9.505175 43 H 9.597254 11.068660 13.046770 11.520496 9.212891 44 H 5.528277 6.684929 8.666012 8.017139 5.814880 45 H 4.821035 5.454573 7.177370 6.353616 4.313595 46 H 5.806211 6.818423 8.372647 6.278791 3.955151 47 H 5.431104 6.955474 8.830799 7.476321 5.102262 48 H 6.719063 8.079677 9.865100 7.988560 5.618531 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232706 4.704612 0.000000 45 H 4.474890 7.182286 6.118871 1.768567 0.000000 46 H 3.380574 6.440109 6.187550 4.648969 4.321506 47 H 4.729872 6.819838 6.074910 4.773851 4.900836 48 H 3.322969 5.107475 4.707061 4.427741 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703511 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244608128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846337428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000016 -0.000025 0.000031 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001037 -0.000000255 2 9 0.000001329 0.000001492 0.000000472 3 9 0.000000529 0.000000456 0.000000230 4 8 0.000000067 -0.000000092 0.000000046 5 7 0.000001017 -0.000000219 0.000000853 6 7 0.000001182 -0.000000981 0.000000446 7 7 0.000002209 -0.000000742 0.000000967 8 7 -0.000000467 0.000000150 -0.000000930 9 7 -0.000002470 -0.000002950 -0.000001118 10 6 0.000001656 -0.000000676 0.000001217 11 6 0.000001842 -0.000000199 0.000001110 12 6 0.000000902 0.000000292 0.000000357 13 6 0.000000119 0.000000470 0.000000127 14 6 0.000000065 0.000001037 0.000000037 15 6 -0.000000648 0.000001204 -0.000000361 16 6 -0.000000791 0.000000881 -0.000000304 17 6 -0.000001044 0.000000727 -0.000000393 18 6 -0.000000941 -0.000000049 -0.000000151 19 6 -0.000002143 -0.000002592 -0.000000935 20 6 -0.000001033 -0.000000718 -0.000000353 21 6 -0.000001158 -0.000000939 -0.000000249 22 6 -0.000001304 -0.000001539 -0.000000840 23 6 -0.000001693 -0.000001909 -0.000000683 24 6 -0.000001721 -0.000001760 -0.000000462 25 6 -0.000001005 -0.000001305 -0.000000665 26 6 0.000000730 0.000000675 0.000000110 27 6 0.000000379 0.000000405 0.000000381 28 6 0.000000828 0.000000658 0.000000266 29 6 0.000001157 0.000001293 0.000000415 30 6 0.000001181 0.000001556 0.000000749 31 6 0.000000943 0.000001342 0.000000501 32 1 0.000001758 -0.000001591 0.000001074 33 1 0.000002032 0.000000546 0.000001021 34 1 -0.000000257 -0.000000339 -0.000000151 35 1 0.000000294 0.000001365 0.000000024 36 1 -0.000000706 0.000000490 -0.000000401 37 1 -0.000001031 -0.000000513 -0.000000508 38 1 -0.000001577 -0.000001641 -0.000000726 39 1 -0.000001853 -0.000002041 -0.000000804 40 1 -0.000001283 -0.000000931 -0.000000727 41 1 0.000000100 0.000000063 0.000000075 42 1 0.000001364 0.000001478 0.000000521 43 1 0.000001647 0.000001962 0.000000701 44 1 0.000001085 0.000000597 0.000000507 45 1 0.000000623 -0.000000170 0.000000326 46 1 -0.000000868 0.000000747 -0.000000559 47 1 -0.000000811 0.000001586 -0.000000606 48 1 -0.000000360 0.000001387 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002950 RMS 0.000001045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000092 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.50D-11 DEPred=-3.81D-11 R=-3.93D-01 Trust test=-3.93D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.19781495D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42155 0.57845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13371 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.643595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090853 6.694015 2 9 0 -1.723574 11.016844 3.033698 3 9 0 2.311088 9.211224 -0.086307 4 8 0 1.182470 8.320957 4.470134 5 7 0 1.081529 11.278827 4.989413 6 7 0 2.355149 11.067809 5.378255 7 7 0 2.183456 13.004707 4.225257 8 7 0 -0.474355 7.323292 6.509528 9 7 0 3.564420 4.011005 12.041776 10 6 0 2.971842 12.129529 4.897522 11 6 0 1.001225 12.430688 4.301008 12 6 0 0.044775 10.309824 5.235366 13 6 0 0.064244 9.133175 4.230341 14 6 0 -1.252291 8.309446 4.388236 15 6 0 -1.246129 7.079330 3.480132 16 6 0 -1.420543 7.885675 5.816487 17 6 0 -2.169504 7.369013 8.064578 18 6 0 -0.874056 7.026979 7.792592 19 6 0 2.813719 4.524060 11.323206 20 6 0 0.071480 6.388578 8.713489 21 6 0 -0.191059 6.311966 10.084734 22 6 0 0.701826 5.700188 10.942720 23 6 0 1.886969 5.155118 10.439302 24 6 0 2.162984 5.231883 9.071951 25 6 0 1.260673 5.843330 8.221575 26 6 0 0.183185 9.635530 2.803987 27 6 0 1.216694 9.193194 1.985003 28 6 0 1.305867 9.653685 0.684413 29 6 0 0.399079 10.549141 0.148833 30 6 0 -0.633366 11.001695 0.958253 31 6 0 -0.719157 10.539117 2.255739 32 1 0 4.028199 12.281056 5.043849 33 1 0 0.073641 12.798904 3.895174 34 1 0 1.028593 7.882522 5.322469 35 1 0 -2.084132 8.959723 4.117379 36 1 0 -2.727613 7.220874 8.972586 37 1 0 -1.093651 6.747451 10.489826 38 1 0 0.493896 5.647063 12.001427 39 1 0 3.079469 4.810949 8.684748 40 1 0 1.467151 5.898118 7.163149 41 1 0 1.944560 8.498206 2.371688 42 1 0 0.505970 10.884635 -0.871752 43 1 0 -1.366776 11.708192 0.598864 44 1 0 -0.910055 10.827572 5.197700 45 1 0 0.190130 9.913126 6.237514 46 1 0 -0.388014 6.452610 3.714428 47 1 0 -2.155307 6.497321 3.620383 48 1 0 -1.183259 7.378027 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378453 3.429585 5.616914 3.004801 0.000000 6 N 6.182107 4.704840 5.771506 3.121707 1.348271 7 N 7.489348 4.542719 5.744248 4.795774 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514175 9 N 9.329669 12.577365 13.255320 9.032117 10.426975 10 C 7.350249 5.172895 5.813059 4.229626 2.074951 11 C 6.307647 3.321078 5.597251 4.117200 1.344296 12 C 3.965838 2.911061 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108102 2.962737 4.296265 17 C 1.712975 6.230191 9.481897 5.006192 5.942433 18 C 2.538971 6.267996 8.774572 4.116115 5.455304 19 C 8.173561 11.465566 12.345004 8.002624 9.420419 20 C 3.976234 7.543413 9.508921 4.793166 6.229243 21 C 4.690851 8.614034 10.868142 6.119343 7.228519 22 C 6.061819 9.833718 11.685741 6.999558 8.167451 23 C 6.750437 10.111321 11.288060 6.793366 8.237101 24 C 6.282528 9.221258 9.986530 5.628544 7.375784 25 C 4.970173 7.911071 9.025906 4.496449 6.326420 26 C 5.198969 2.365698 3.614112 2.345787 2.878113 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606998 29 C 7.731220 3.612043 2.345440 4.924647 4.942610 30 C 6.820059 2.344409 3.600930 4.776706 4.389523 31 C 5.518319 1.357313 4.053500 3.666055 3.355981 32 H 8.263886 6.222687 6.220196 4.910164 3.112923 33 H 6.232698 2.673548 5.807736 4.648880 2.126929 34 H 4.167089 4.757821 5.715339 0.970761 3.413006 35 H 2.839177 2.352895 6.087050 3.347110 4.019962 36 H 2.445147 7.119542 10.555262 6.063910 6.844138 37 H 4.413466 8.615008 11.380554 6.625205 7.451129 38 H 6.757563 10.685124 12.732585 8.021484 9.012792 39 H 7.105234 9.670404 9.842979 5.803596 7.712374 40 H 4.909901 7.309887 8.015205 3.633665 5.816000 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498987 2.583733 5.963711 5.902534 43 H 7.251843 2.556107 4.497887 5.740971 5.045341 44 H 3.700221 2.319599 6.396020 3.345315 2.052662 45 H 3.617028 3.891644 6.706850 2.577474 2.053653 46 H 4.227984 4.804096 5.416704 2.555040 5.203605 47 H 3.541513 4.577847 6.407300 3.897240 5.934151 48 H 4.647020 3.727066 4.682896 3.259813 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675352 0.000000 9 N 9.780763 11.995487 7.608464 0.000000 10 C 1.318584 1.356256 6.129825 10.830602 0.000000 11 C 2.202501 1.316399 5.756769 11.720943 2.080831 12 C 2.435732 3.585620 3.288215 9.919185 3.463119 13 C 3.210726 4.413597 2.959807 9.975288 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699126 6.886752 3.135664 10.288719 6.730883 16 C 4.957204 6.459513 1.300712 8.866631 6.176394 17 C 6.431945 8.090099 2.300827 7.744172 7.689357 18 C 5.708336 7.603124 1.376160 6.844832 7.014869 19 C 8.852874 11.076980 6.466732 1.158931 9.957790 20 C 6.183375 8.269088 2.455416 5.378752 7.478785 21 C 7.159062 9.206768 3.726276 4.819549 8.411608 22 C 7.906207 10.033720 4.865292 3.500815 9.112290 23 C 7.797006 10.015902 5.071484 2.586650 8.973889 24 C 6.909294 9.160112 4.230314 3.503488 8.102940 25 C 6.047935 8.252721 2.851616 4.822717 7.313940 26 C 3.660015 4.168027 4.416994 11.331583 4.287136 27 C 4.040349 4.525593 5.179528 11.554462 4.492814 28 C 5.013271 4.953491 6.521647 12.881405 5.162903 29 C 5.607324 5.082424 7.185223 13.935878 5.627325 30 C 5.335917 4.756033 6.661275 13.759928 5.457781 31 C 4.413725 4.287574 5.338181 12.519257 4.809563 32 H 2.093536 2.144024 6.855701 10.843423 1.077154 33 H 3.225135 2.145373 6.092411 12.481178 3.138843 34 H 3.450930 5.364173 1.995169 8.158931 4.689762 35 H 5.073564 5.880972 3.315368 10.917509 6.018236 36 H 7.317964 8.950333 3.339809 7.701484 8.554814 37 H 7.529135 9.441266 4.069139 5.620882 8.761784 38 H 8.758718 10.837820 5.823075 3.479429 9.931165 39 H 7.113778 9.371636 4.865502 3.484929 8.241133 40 H 5.540766 7.723206 2.495553 5.635667 6.799092 41 H 3.976291 4.878661 4.934906 10.782835 4.541107 42 H 6.520399 5.769590 8.253938 14.945237 6.396469 43 H 6.091419 5.237921 7.413481 14.645942 6.122058 44 H 3.279005 3.905813 3.767055 10.645557 4.105402 45 H 2.599794 4.192899 2.687521 8.939257 3.800783 46 H 5.620794 7.057150 2.928843 9.535612 6.701922 47 H 6.657604 7.844540 3.443107 10.479356 7.722727 48 H 5.898801 6.796931 4.135813 11.232180 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549151 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059641 4.642827 4.775278 3.903996 4.685476 18 C 6.701336 4.261540 4.243360 3.657516 4.328797 19 C 10.728987 8.843298 8.894509 8.885685 9.193779 20 C 7.539330 5.241586 5.256566 4.914256 5.440703 21 C 8.503633 6.289265 6.503716 6.129129 6.732220 22 C 9.460528 7.365755 7.566237 7.320386 7.834971 23 C 9.560183 7.552855 7.595950 7.511334 7.870764 24 C 8.714033 6.707584 6.562468 6.562978 6.804671 25 C 7.670165 5.508668 5.308905 5.204921 5.503910 26 C 3.274625 2.526941 1.516902 2.515737 3.005705 27 C 3.986437 3.631132 2.524537 3.557026 3.573420 28 C 4.569935 4.767813 3.792909 4.697814 4.577776 29 C 4.598191 5.104471 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404095 4.703222 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126782 6.639811 7.571109 33 H 1.077356 2.827095 3.681031 4.707063 5.884520 34 H 4.661538 2.620549 1.920116 2.501497 3.035404 35 H 4.647660 2.757700 2.158324 1.090038 2.155043 36 H 7.929063 5.585210 5.825827 4.937391 5.690508 37 H 8.659627 6.449486 6.798055 6.300349 7.019202 38 H 10.274794 8.229376 8.528033 8.252159 8.814280 39 H 9.033088 7.165559 6.900360 7.033039 7.137532 40 H 7.147266 5.020224 4.586405 4.572746 4.724591 41 H 4.480689 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040620 43 H 4.453684 5.044309 4.676125 5.091554 5.453680 44 H 2.650854 1.086822 2.180831 2.667081 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165344 4.168771 2.766971 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812250 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447068 2.416752 23 C 6.306028 5.195731 4.258192 1.427721 2.792106 24 C 5.521080 4.934833 3.752698 2.447983 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277350 6.743692 27 C 4.831656 7.194110 6.541546 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127482 7.909772 12.699386 9.051040 31 C 4.495734 6.774635 6.558647 11.440327 7.717163 32 H 7.043092 8.465489 7.693700 10.053670 7.990193 33 H 5.483051 7.204120 7.028735 11.452367 8.019254 34 H 2.498465 4.243899 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.725000 2.720557 4.572257 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755350 4.025092 2.674280 4.583379 2.142896 41 H 4.854457 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568338 9.808874 44 H 3.049304 4.665494 4.602094 9.545815 5.747073 45 H 2.623373 3.921549 3.446825 7.860631 4.308940 46 H 2.745622 4.789291 4.146994 8.477258 5.020542 47 H 2.700051 4.528899 4.396530 9.376485 5.559689 48 H 3.427317 5.715037 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012204 9.055102 9.015265 7.911958 6.700150 27 C 8.711423 9.628441 9.393109 8.173878 7.079432 28 C 10.088305 11.010353 10.757910 9.520387 8.445689 29 C 10.817765 11.836892 11.713371 10.535969 9.383825 30 C 10.270435 11.383246 11.420369 10.341295 9.107796 31 C 8.912960 10.044803 10.136569 9.106822 7.846103 32 H 8.879342 9.442948 9.191016 8.330395 7.694249 33 H 8.970010 10.022688 10.224540 9.403413 8.276883 34 H 5.160753 6.037929 5.861529 4.729836 3.552039 35 H 6.797328 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237330 5.264311 5.280521 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101422 8.733038 7.457218 6.460437 42 H 11.892844 12.903434 12.754390 11.557531 10.424631 43 H 10.976488 12.139628 12.262293 11.233654 9.970246 44 H 6.692590 7.867241 8.214284 7.467605 6.220816 45 H 5.283442 6.336374 6.570610 5.817235 4.652504 46 H 6.374902 7.348612 7.216853 6.058120 4.837744 47 H 6.758732 7.900333 8.039848 7.068845 5.767807 48 H 7.786844 8.873841 8.856174 7.736184 6.466003 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176865 5.176484 5.772248 6.334921 6.329221 33 H 3.348078 4.237507 4.660446 4.382056 3.515014 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031680 36 H 7.235670 8.262804 9.533171 9.935401 9.105494 37 H 8.309237 9.146113 10.504761 11.118329 10.448030 38 H 10.029820 10.650175 12.032751 12.826665 12.324548 39 H 8.139311 8.219524 9.518567 10.628884 10.573987 40 H 5.883800 6.142756 7.490281 8.483715 8.304179 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252033 45 H 3.444737 4.433507 5.670018 6.125375 5.452863 46 H 3.359486 3.616186 4.721981 5.487672 5.324553 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042592 3.799992 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774538 0.000000 33 H 2.902225 4.150439 0.000000 34 H 4.417800 5.331263 5.207678 0.000000 35 H 2.797025 7.017848 4.409611 3.507372 0.000000 36 H 7.756331 9.310286 8.046214 5.279225 5.197182 37 H 9.072881 9.301226 9.026189 5.700341 6.817865 38 H 10.971878 10.242512 10.818353 7.063403 8.931862 39 H 9.411356 8.364134 9.786850 4.994555 8.045866 40 H 7.099400 7.196687 7.761596 2.741951 5.591220 41 H 3.357700 5.078578 4.931262 3.150424 4.414838 42 H 3.376614 7.024986 5.155087 6.903201 5.941830 43 H 2.128704 7.013687 3.759004 6.533451 4.522016 44 H 2.962226 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665052 3.718580 2.379848 3.252109 46 H 4.351663 7.432434 6.365629 2.576280 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513065 48 H 3.200019 7.616007 5.752996 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843079 10.147182 7.398554 5.472337 42 H 10.990460 12.196743 13.897879 11.612030 9.505201 43 H 9.597246 11.068635 13.046755 11.520528 9.212922 44 H 5.528251 6.684885 8.665994 8.017204 5.814948 45 H 4.821003 5.454516 7.177343 6.353695 4.313684 46 H 5.806219 6.818422 8.372635 6.278739 3.955095 47 H 5.431128 6.955497 8.830805 7.476264 5.102199 48 H 6.719075 8.079678 9.865093 7.988520 5.618492 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704612 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380579 6.440116 6.187556 4.648969 4.321502 47 H 4.729872 6.819838 6.074910 4.773852 4.900833 48 H 3.322965 5.107477 4.707066 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244591431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846320690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000015 -0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3091. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2686 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3091. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2373 628. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 0.000001144 -0.000000202 2 9 0.000001218 0.000001536 0.000000532 3 9 0.000000519 0.000000462 0.000000263 4 8 -0.000000044 -0.000000131 -0.000000003 5 7 0.000001352 -0.000000339 0.000000798 6 7 0.000001076 -0.000000859 0.000000609 7 7 0.000002238 -0.000000528 0.000001181 8 7 -0.000000511 0.000000127 -0.000000413 9 7 -0.000002338 -0.000003052 -0.000000979 10 6 0.000001625 -0.000001033 0.000000993 11 6 0.000001799 -0.000000062 0.000001021 12 6 0.000000913 0.000000245 0.000000400 13 6 0.000000309 0.000000351 0.000000135 14 6 -0.000000044 0.000001007 -0.000000118 15 6 -0.000000607 0.000001219 -0.000000396 16 6 -0.000000334 0.000000689 -0.000000180 17 6 -0.000000778 0.000000542 -0.000000395 18 6 -0.000000794 0.000000008 -0.000000466 19 6 -0.000002164 -0.000002504 -0.000000975 20 6 -0.000001085 -0.000000696 -0.000000462 21 6 -0.000001216 -0.000000899 -0.000000489 22 6 -0.000001434 -0.000001547 -0.000000713 23 6 -0.000001681 -0.000001959 -0.000000695 24 6 -0.000001631 -0.000001732 -0.000000604 25 6 -0.000001277 -0.000001110 -0.000000676 26 6 0.000000637 0.000000699 0.000000279 27 6 0.000000469 0.000000431 0.000000183 28 6 0.000000729 0.000000717 0.000000303 29 6 0.000001144 0.000001267 0.000000500 30 6 0.000001319 0.000001547 0.000000543 31 6 0.000001020 0.000001295 0.000000435 32 1 0.000001712 -0.000001582 0.000001062 33 1 0.000001938 0.000000542 0.000001005 34 1 -0.000000295 -0.000000281 -0.000000134 35 1 0.000000258 0.000001424 0.000000002 36 1 -0.000000723 0.000000529 -0.000000451 37 1 -0.000001018 -0.000000583 -0.000000506 38 1 -0.000001589 -0.000001672 -0.000000712 39 1 -0.000001832 -0.000002016 -0.000000800 40 1 -0.000001270 -0.000000916 -0.000000607 41 1 0.000000109 0.000000022 0.000000064 42 1 0.000001338 0.000001467 0.000000585 43 1 0.000001653 0.000001963 0.000000710 44 1 0.000001004 0.000000648 0.000000509 45 1 0.000000596 -0.000000140 0.000000349 46 1 -0.000000856 0.000000746 -0.000000533 47 1 -0.000000833 0.000001588 -0.000000601 48 1 -0.000000391 0.000001428 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000001037 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 0.000000029 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -5.28D-11 DEPred=-4.64D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.19450363D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75817 0.24183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 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2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 0.00000 2.13874 A75 2.06380 0.00000 -0.00000 0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 0.00000 2.09740 A77 2.12196 -0.00000 -0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 -0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 -0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 D2 3.13457 -0.00000 -0.00000 0.00000 -0.00000 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 -0.00000 0.00000 -0.00000 -3.11531 D5 1.20135 0.00000 -0.00000 0.00000 -0.00000 1.20135 D6 -0.89672 -0.00000 -0.00000 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D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.865906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900801 8.090842 6.694011 2 9 0 -1.723570 11.016849 3.033704 3 9 0 2.311082 9.211223 -0.086310 4 8 0 1.182468 8.320950 4.470130 5 7 0 1.081535 11.278821 4.989412 6 7 0 2.355157 11.067798 5.378245 7 7 0 2.183461 13.004702 4.225259 8 7 0 -0.474356 7.323293 6.509527 9 7 0 3.564425 4.011024 12.041782 10 6 0 2.971850 12.129519 4.897514 11 6 0 1.001229 12.430686 4.301015 12 6 0 0.044780 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246136 7.079332 3.480129 16 6 0 -1.420545 7.885672 5.816485 17 6 0 -2.169510 7.369002 8.064574 18 6 0 -0.874059 7.026975 7.792590 19 6 0 2.813722 4.524074 11.323211 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191066 6.311957 10.084732 22 6 0 0.701820 5.700185 10.942720 23 6 0 1.886971 5.155127 10.439305 24 6 0 2.162991 5.231900 9.071956 25 6 0 1.260679 5.843343 8.221578 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216691 9.193192 1.985000 28 6 0 1.305864 9.653686 0.684412 29 6 0 0.399078 10.549146 0.148835 30 6 0 -0.633364 11.001701 0.958258 31 6 0 -0.719155 10.539121 2.255743 32 1 0 4.028207 12.281043 5.043834 33 1 0 0.073643 12.798906 3.895189 34 1 0 1.028591 7.882516 5.322466 35 1 0 -2.084132 8.959726 4.117381 36 1 0 -2.727620 7.220859 8.972581 37 1 0 -1.093664 6.747433 10.489822 38 1 0 0.493886 5.647053 12.001425 39 1 0 3.079481 4.810976 8.684755 40 1 0 1.467161 5.898137 7.163153 41 1 0 1.944555 8.498200 2.371683 42 1 0 0.505969 10.884641 -0.871749 43 1 0 -1.366772 11.708202 0.598871 44 1 0 -0.910049 10.827569 5.197705 45 1 0 0.190137 9.913119 6.237514 46 1 0 -0.388022 6.452610 3.714422 47 1 0 -2.155315 6.497325 3.620380 48 1 0 -1.183266 7.378031 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831691 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378463 3.429582 5.616913 3.004803 0.000000 6 N 6.182119 4.704835 5.771497 3.121705 1.348271 7 N 7.489358 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810609 4.514172 9 N 9.329669 12.577358 13.255322 9.032115 10.426962 10 C 7.350261 5.172889 5.813052 4.229627 2.074951 11 C 6.307655 3.321075 5.597257 4.117205 1.344296 12 C 3.965847 2.911060 5.887554 2.415682 1.440250 13 C 3.993447 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790718 2.436165 3.824311 15 C 3.753679 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230193 9.481899 5.006194 5.942440 18 C 2.538971 6.267995 8.774574 4.116116 5.455304 19 C 8.173561 11.465560 12.345006 8.002623 9.420407 20 C 3.976234 7.543410 9.508923 4.793166 6.229240 21 C 4.690851 8.614033 10.868146 6.119346 7.228522 22 C 6.061819 9.833716 11.685745 6.999561 8.167450 23 C 6.750438 10.111316 11.288063 6.793364 8.237091 24 C 6.282528 9.221251 9.986530 5.628539 7.375768 25 C 4.970174 7.911064 9.025906 4.496444 6.326405 26 C 5.198972 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731222 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389519 31 C 5.518322 1.357313 4.053500 3.666055 3.355978 32 H 8.263899 6.222680 6.220185 4.910164 3.112923 33 H 6.232703 2.673548 5.807748 4.648886 2.126930 34 H 4.167093 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119544 10.555263 6.063913 6.844147 37 H 4.413465 8.615010 11.380560 6.625211 7.451139 38 H 6.757563 10.685122 12.732590 8.021488 9.012794 39 H 7.105235 9.670395 9.842977 5.803588 7.712351 40 H 4.909903 7.309879 8.015202 3.633654 5.815979 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902531 43 H 7.251846 2.556107 4.497887 5.740971 5.045337 44 H 3.700229 2.319600 6.396021 3.345315 2.052662 45 H 3.617040 3.891644 6.706849 2.577473 2.053653 46 H 4.227979 4.804097 5.416704 2.555040 5.203605 47 H 3.541504 4.577847 6.407300 3.897239 5.934151 48 H 4.647015 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780752 11.995472 7.608464 0.000000 10 C 1.318584 1.356256 6.129824 10.830590 0.000000 11 C 2.202501 1.316399 5.756765 11.720928 2.080831 12 C 2.435732 3.585620 3.288210 9.919174 3.463119 13 C 3.210723 4.413599 2.959806 9.975284 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135668 10.288727 6.730882 16 C 4.957207 6.459515 1.300712 8.866631 6.176397 17 C 6.431956 8.090106 2.300827 7.744172 7.689368 18 C 5.708340 7.603125 1.376160 6.844832 7.014873 19 C 8.852865 11.076967 6.466733 1.158931 9.957780 20 C 6.183375 8.269085 2.455417 5.378752 7.478784 21 C 7.159071 9.206772 3.726277 4.819549 8.411617 22 C 7.906211 10.033719 4.865292 3.500815 9.112294 23 C 7.796999 10.015892 5.071485 2.586650 8.973882 24 C 6.909278 9.160095 4.230315 3.503488 8.102923 25 C 6.047921 8.252707 2.851616 4.822717 7.313927 26 C 3.660008 4.168027 4.416993 11.331580 4.287131 27 C 4.040341 4.525595 5.179528 11.554461 4.492809 28 C 5.013262 4.953492 6.521647 12.881405 5.162895 29 C 5.607314 5.082422 7.185223 13.935877 5.627316 30 C 5.335908 4.756029 6.661274 13.759924 5.457772 31 C 4.413718 4.287570 5.338180 12.519252 4.809556 32 H 2.093536 2.144024 6.855700 10.843412 1.077154 33 H 3.225135 2.145373 6.092406 12.481162 3.138843 34 H 3.450928 5.364175 1.995169 8.158929 4.689762 35 H 5.073562 5.880971 3.315367 10.917509 6.018235 36 H 7.317978 8.950342 3.339809 7.701485 8.554827 37 H 7.529153 9.441278 4.069140 5.620881 8.761802 38 H 8.758728 10.837824 5.823076 3.479429 9.931174 39 H 7.113752 9.371612 4.865502 3.484929 8.241108 40 H 5.540743 7.723185 2.495553 5.635666 6.799069 41 H 3.976284 4.878666 4.934906 10.782836 4.541105 42 H 6.520389 5.769586 8.253938 14.945236 6.396459 43 H 6.091410 5.237915 7.413480 14.645937 6.122048 44 H 3.279005 3.905812 3.767049 10.645543 4.105402 45 H 2.599796 4.192899 2.687516 8.939243 3.800784 46 H 5.620791 7.057152 2.928849 9.535623 6.701921 47 H 6.657602 7.844540 3.443112 10.479367 7.722726 48 H 5.898797 6.796931 4.135817 11.232188 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059646 4.642833 4.775280 3.903996 4.685473 18 C 6.701335 4.261539 4.243360 3.657516 4.328799 19 C 10.728973 8.843287 8.894505 8.885685 9.193787 20 C 7.539325 5.241581 5.256564 4.914257 5.440707 21 C 8.503634 6.289266 6.503718 6.129130 6.732222 22 C 9.460525 7.365752 7.566238 7.320387 7.834975 23 C 9.560172 7.552846 7.595947 7.511334 7.870771 24 C 8.714016 6.707569 6.562462 6.562979 6.804680 25 C 7.670151 5.508655 5.308899 5.204922 5.503919 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986442 3.631132 2.524537 3.557026 3.573420 28 C 4.569940 4.767812 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661540 2.620548 1.920116 2.501497 3.035406 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929069 5.585216 5.825830 4.937391 5.690505 37 H 8.659635 6.449492 6.798060 6.300350 7.019202 38 H 10.274794 8.229376 8.528035 8.252159 8.814283 39 H 9.033066 7.165540 6.900351 7.033039 7.137543 40 H 7.147246 5.020206 4.586395 4.572746 4.724602 41 H 4.480695 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044308 4.676125 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727868 10.277347 6.743691 27 C 4.831656 7.194112 6.541547 10.561881 7.379019 28 C 6.074319 8.471410 7.885295 11.906746 8.755039 29 C 6.521302 8.908978 8.511966 12.922797 9.527378 30 C 5.825089 8.127483 7.909772 12.699382 9.051039 31 C 4.495734 6.774637 6.558647 11.440323 7.717162 32 H 7.043095 8.465502 7.693706 10.053662 7.990194 33 H 5.483051 7.204122 7.028731 11.452353 8.019247 34 H 2.498467 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595801 2.931685 37 H 4.821049 2.724999 2.720557 4.572256 2.154460 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025094 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832547 6.940996 42 H 7.578770 9.968740 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568334 9.808872 44 H 3.049303 4.665497 4.602091 9.545802 5.747066 45 H 2.623376 3.921557 3.446825 7.860618 4.308934 46 H 2.745622 4.789289 4.146997 8.477268 5.020548 47 H 2.700051 4.528894 4.396531 9.376495 5.559694 48 H 3.427317 5.715035 5.377689 10.154613 6.478365 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012205 9.055103 9.015263 7.911953 6.700146 27 C 8.711426 9.628444 9.393109 8.173876 7.079429 28 C 10.088308 11.010355 10.757911 9.520386 8.445687 29 C 10.817768 11.836893 11.713370 10.535966 9.383822 30 C 10.270436 11.383246 11.420366 10.341291 9.107792 31 C 8.912961 10.044802 10.136566 9.106817 7.846099 32 H 8.879353 9.442955 9.191010 8.330379 7.694235 33 H 8.970007 10.022682 10.224527 9.403396 8.276869 34 H 5.160756 6.037931 5.861528 4.729831 3.552034 35 H 6.797328 8.060484 8.379222 7.515488 6.143618 36 H 2.914977 4.237330 5.264312 5.280522 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296485 9.101426 8.733039 7.457217 6.460435 42 H 11.892846 12.903435 12.754389 11.557529 10.424629 43 H 10.976488 12.139627 12.262290 11.233649 9.970242 44 H 6.692587 7.867235 8.214273 7.467590 6.220802 45 H 5.283443 6.336371 6.570599 5.817217 4.652488 46 H 6.374906 7.348618 7.216862 6.058132 4.837755 47 H 6.758734 7.900337 8.039858 7.068858 5.767819 48 H 7.786846 8.873845 8.856181 7.736193 6.466011 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334909 6.329210 33 H 3.348085 4.237518 4.660457 4.382066 3.515021 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235673 8.262806 9.533172 9.935403 9.105495 37 H 8.309242 9.146118 10.504766 11.118333 10.448033 38 H 10.029822 10.650179 12.032755 12.826668 12.324549 39 H 8.139304 8.219520 9.518563 10.628880 10.573980 40 H 5.883793 6.142751 7.490277 8.483711 8.304174 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616185 4.721980 5.487673 5.324553 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756333 9.310302 8.046216 5.279229 5.197182 37 H 9.072884 9.301247 9.026191 5.700347 6.817865 38 H 10.971879 10.242525 10.818349 7.063406 8.931861 39 H 9.411348 8.364107 9.786829 4.994547 8.045865 40 H 7.099393 7.196664 7.761578 2.741940 5.591220 41 H 3.357700 5.078572 4.931273 3.150425 4.414838 42 H 3.376614 7.024972 5.155096 6.903201 5.941830 43 H 2.128704 7.013676 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351663 7.432433 6.365633 2.576282 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513065 48 H 3.200020 7.616003 5.753001 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279466 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293871 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843085 10.147187 7.398551 5.472332 42 H 10.990461 12.196747 13.897881 11.612026 9.505197 43 H 9.597248 11.068637 13.046755 11.520521 9.212916 44 H 5.528255 6.684888 8.665990 8.017185 5.814931 45 H 4.821012 5.454524 7.177343 6.353673 4.313662 46 H 5.806217 6.818423 8.372640 6.278754 3.955109 47 H 5.431122 6.955494 8.830807 7.476280 5.102215 48 H 6.719072 8.079679 9.865096 7.988531 5.618502 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440116 6.187557 4.648969 4.321502 47 H 4.729871 6.819839 6.074911 4.773851 4.900835 48 H 3.322965 5.107477 4.707067 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245619761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847349015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000005 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3045 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3096 1663. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 0.000001184 -0.000000266 2 9 0.000001259 0.000001513 0.000000507 3 9 0.000000538 0.000000456 0.000000249 4 8 -0.000000049 -0.000000165 -0.000000009 5 7 0.000001208 -0.000000166 0.000000674 6 7 0.000001189 -0.000000929 0.000000752 7 7 0.000002027 -0.000000563 0.000001160 8 7 -0.000000576 0.000000084 -0.000000282 9 7 -0.000002278 -0.000003118 -0.000000926 10 6 0.000001695 -0.000001039 0.000000977 11 6 0.000001816 -0.000000018 0.000000955 12 6 0.000000812 0.000000193 0.000000436 13 6 0.000000317 0.000000455 0.000000140 14 6 -0.000000045 0.000000974 -0.000000116 15 6 -0.000000573 0.000001191 -0.000000430 16 6 -0.000000360 0.000000747 -0.000000212 17 6 -0.000000564 0.000000514 -0.000000410 18 6 -0.000000765 -0.000000045 -0.000000381 19 6 -0.000002183 -0.000002469 -0.000000985 20 6 -0.000001106 -0.000000665 -0.000000569 21 6 -0.000001192 -0.000000878 -0.000000564 22 6 -0.000001460 -0.000001524 -0.000000687 23 6 -0.000001697 -0.000001951 -0.000000730 24 6 -0.000001685 -0.000001706 -0.000000697 25 6 -0.000001323 -0.000001117 -0.000000600 26 6 0.000000626 0.000000714 0.000000228 27 6 0.000000418 0.000000457 0.000000233 28 6 0.000000734 0.000000717 0.000000300 29 6 0.000001126 0.000001273 0.000000499 30 6 0.000001298 0.000001536 0.000000597 31 6 0.000001049 0.000001258 0.000000462 32 1 0.000001739 -0.000001583 0.000001078 33 1 0.000002059 0.000000485 0.000001054 34 1 -0.000000284 -0.000000278 -0.000000138 35 1 0.000000258 0.000001423 0.000000009 36 1 -0.000000738 0.000000524 -0.000000433 37 1 -0.000001020 -0.000000566 -0.000000496 38 1 -0.000001585 -0.000001658 -0.000000707 39 1 -0.000001842 -0.000002035 -0.000000799 40 1 -0.000001277 -0.000000935 -0.000000583 41 1 0.000000119 0.000000022 0.000000063 42 1 0.000001339 0.000001467 0.000000578 43 1 0.000001651 0.000001961 0.000000701 44 1 0.000001090 0.000000624 0.000000517 45 1 0.000000595 -0.000000126 0.000000323 46 1 -0.000000877 0.000000757 -0.000000538 47 1 -0.000000846 0.000001585 -0.000000597 48 1 -0.000000392 0.000001423 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000020 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.36D-11 DEPred=-3.87D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.09494531D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.909726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900789 8.090865 6.694019 2 9 0 -1.723578 11.016838 3.033694 3 9 0 2.311096 9.211228 -0.086302 4 8 0 1.182473 8.320964 4.470138 5 7 0 1.081520 11.278833 4.989413 6 7 0 2.355140 11.067822 5.378261 7 7 0 2.183443 13.004715 4.225256 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564413 4.010986 12.041770 10 6 0 2.971831 12.129543 4.897527 11 6 0 1.001214 12.430692 4.301005 12 6 0 0.044769 10.309827 5.235365 13 6 0 0.064245 9.133177 4.230341 14 6 0 -1.252288 8.309443 4.388236 15 6 0 -1.246118 7.079326 3.480135 16 6 0 -1.420541 7.885675 5.816487 17 6 0 -2.169499 7.369024 8.064582 18 6 0 -0.874053 7.026982 7.792593 19 6 0 2.813713 4.524045 11.323201 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191046 6.311986 10.084737 22 6 0 0.701837 5.700204 10.942722 23 6 0 1.886966 5.155108 10.439298 24 6 0 2.162970 5.231852 9.071944 25 6 0 1.260662 5.843304 8.221569 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216699 9.193197 1.985005 28 6 0 1.305872 9.653687 0.684416 29 6 0 0.399082 10.549139 0.148832 30 6 0 -0.633366 11.001690 0.958250 31 6 0 -0.719157 10.539114 2.255737 32 1 0 4.028186 12.281075 5.043857 33 1 0 0.073631 12.798903 3.895166 34 1 0 1.028594 7.882526 5.322471 35 1 0 -2.084130 8.959717 4.117375 36 1 0 -2.727606 7.220889 8.972592 37 1 0 -1.093627 6.747492 10.489832 38 1 0 0.493917 5.647095 12.001431 39 1 0 3.079444 4.810898 8.684738 40 1 0 1.467129 5.898076 7.163140 41 1 0 1.944567 8.498213 2.371693 42 1 0 0.505973 10.884632 -0.871753 43 1 0 -1.366778 11.708184 0.598859 44 1 0 -0.910062 10.827572 5.197698 45 1 0 0.190124 9.913130 6.237514 46 1 0 -0.388003 6.452609 3.714435 47 1 0 -2.155295 6.497314 3.620383 48 1 0 -1.183245 7.378020 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378440 3.429586 5.616915 3.004801 0.000000 6 N 6.182094 4.704841 5.771510 3.121708 1.348271 7 N 7.489335 4.542718 5.744247 4.795773 2.185598 8 N 2.551627 5.223436 7.404593 2.810611 4.514180 9 N 9.329668 12.577371 13.255318 9.032118 10.426989 10 C 7.350236 5.172896 5.813062 4.229627 2.074952 11 C 6.307634 3.321077 5.597250 4.117199 1.344296 12 C 3.965826 2.911061 5.887555 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790717 2.436165 3.824311 15 C 3.753692 3.991401 5.469758 2.901694 5.033060 16 C 1.733004 4.199994 7.108102 2.962737 4.296264 17 C 1.712975 6.230187 9.481896 5.006189 5.942423 18 C 2.538971 6.267995 8.774571 4.116114 5.455302 19 C 8.173560 11.465571 12.345003 8.002625 9.420431 20 C 3.976234 7.543415 9.508919 4.793166 6.229247 21 C 4.690852 8.614029 10.868135 6.119335 7.228507 22 C 6.061819 9.833716 11.685734 6.999552 8.167444 23 C 6.750437 10.111325 11.288059 6.793366 8.237111 24 C 6.282527 9.221268 9.986534 5.628552 7.375810 25 C 4.970173 7.911080 9.025910 4.496459 6.326445 26 C 5.198965 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659866 28 C 7.500250 4.068766 1.341734 4.015355 4.606999 29 C 7.731218 3.612043 2.345440 4.924648 4.942611 30 C 6.820055 2.344409 3.600930 4.776706 4.389524 31 C 5.518314 1.357313 4.053500 3.666056 3.355982 32 H 8.263873 6.222688 6.220200 4.910165 3.112924 33 H 6.232686 2.673546 5.807732 4.648878 2.126930 34 H 4.167086 4.757822 5.715338 0.970761 3.413009 35 H 2.839178 2.352894 6.087049 3.347110 4.019962 36 H 2.445147 7.119537 10.555261 6.063907 6.844126 37 H 4.413466 8.614996 11.380542 6.625191 7.451102 38 H 6.757564 10.685117 12.732575 8.021474 9.012777 39 H 7.105233 9.670419 9.842988 5.803611 7.712412 40 H 4.909900 7.309902 8.015215 3.633686 5.816041 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498988 2.583733 5.963711 5.902535 43 H 7.251838 2.556107 4.497887 5.740971 5.045342 44 H 3.700207 2.319600 6.396021 3.345315 2.052662 45 H 3.617014 3.891644 6.706850 2.577473 2.053652 46 H 4.227990 4.804098 5.416707 2.555041 5.203606 47 H 3.541526 4.577847 6.407300 3.897240 5.934151 48 H 4.647027 3.727069 4.682895 3.259811 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675357 0.000000 9 N 9.780779 11.995505 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830620 0.000000 11 C 2.202501 1.316399 5.756773 11.720959 2.080831 12 C 2.435732 3.585620 3.288219 9.919195 3.463119 13 C 3.210727 4.413596 2.959809 9.975291 4.228168 14 C 4.647832 5.820343 2.465270 10.012689 5.718017 15 C 5.699127 6.886751 3.135658 10.288708 6.730884 16 C 4.957203 6.459512 1.300712 8.866630 6.176393 17 C 6.431934 8.090089 2.300827 7.744171 7.689346 18 C 5.708334 7.603123 1.376160 6.844832 7.014867 19 C 8.852888 11.076996 6.466732 1.158931 9.957806 20 C 6.183378 8.269093 2.455416 5.378752 7.478788 21 C 7.159047 9.206755 3.726275 4.819549 8.411594 22 C 7.906198 10.033713 4.865290 3.500815 9.112281 23 C 7.797017 10.015915 5.071484 2.586650 8.973902 24 C 6.909325 9.160142 4.230315 3.503487 8.102972 25 C 6.047964 8.252749 2.851618 4.822716 7.313970 26 C 3.660017 4.168026 4.416994 11.331585 4.287137 27 C 4.040352 4.525592 5.179528 11.554462 4.492816 28 C 5.013275 4.953490 6.521647 12.881405 5.162905 29 C 5.607327 5.082423 7.185223 13.935879 5.627328 30 C 5.335919 4.756032 6.661275 13.759931 5.457783 31 C 4.413727 4.287573 5.338182 12.519260 4.809565 32 H 2.093536 2.144024 6.855706 10.843443 1.077154 33 H 3.225135 2.145373 6.092415 12.481194 3.138842 34 H 3.450934 5.364176 1.995169 8.158932 4.689766 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317951 8.950321 3.339809 7.701483 8.554801 37 H 7.529104 9.441236 4.069137 5.620882 8.761752 38 H 8.758699 10.837803 5.823074 3.479429 9.931145 39 H 7.113824 9.371682 4.865504 3.484928 8.241184 40 H 5.540815 7.723250 2.495556 5.635666 6.799141 41 H 3.976294 4.878660 4.934905 10.782833 4.541109 42 H 6.520402 5.769589 8.253938 14.945238 6.396471 43 H 6.091421 5.237920 7.413482 14.645945 6.122059 44 H 3.279004 3.905813 3.767059 10.645567 4.105402 45 H 2.599793 4.192899 2.687527 8.939268 3.800782 46 H 5.620795 7.057150 2.928835 9.535598 6.701923 47 H 6.657605 7.844539 3.443101 10.479344 7.722728 48 H 5.898802 6.796930 4.135808 11.232168 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549151 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059632 4.642819 4.775274 3.903996 4.685479 18 C 6.701335 4.261539 4.243359 3.657515 4.328795 19 C 10.729001 8.843307 8.894512 8.885683 9.193769 20 C 7.539334 5.241588 5.256566 4.914255 5.440698 21 C 8.503622 6.289256 6.503710 6.129127 6.732218 22 C 9.460523 7.365750 7.566233 7.320384 7.834967 23 C 9.560195 7.552863 7.595953 7.511332 7.870756 24 C 8.714059 6.707603 6.562477 6.562978 6.804658 25 C 7.670190 5.508687 5.308915 5.204921 5.503898 26 C 3.274624 2.526942 1.516902 2.515737 3.005706 27 C 3.986435 3.631132 2.524537 3.557026 3.573421 28 C 4.569933 4.767813 3.792909 4.697814 4.577777 29 C 4.598189 5.104471 4.333103 5.071075 5.083686 30 C 3.985964 4.385459 3.832047 4.404095 4.703223 31 C 3.274273 3.084533 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126783 6.639812 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884518 34 H 4.661540 2.620552 1.920116 2.501495 3.035400 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929052 5.585200 5.825823 4.937391 5.690512 37 H 8.659601 6.449464 6.798042 6.300345 7.019204 38 H 10.274779 8.229365 8.528025 8.252156 8.814278 39 H 9.033128 7.165587 6.900374 7.033040 7.137516 40 H 7.147305 5.020256 4.586423 4.572747 4.724573 41 H 4.480687 3.884816 2.719074 3.784436 3.663653 42 H 5.421530 6.151423 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766972 2.156115 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752697 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277352 6.743692 27 C 4.831656 7.194108 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906745 8.755037 29 C 6.521301 8.908975 8.511964 12.922799 9.527378 30 C 5.825088 8.127479 7.909771 12.699388 9.051040 31 C 4.495733 6.774632 6.558646 11.440330 7.717164 32 H 7.043091 8.465478 7.693699 10.053687 7.990196 33 H 5.483049 7.204113 7.028735 11.452381 8.019258 34 H 2.498464 4.243896 3.233191 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725003 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755351 4.025090 2.674280 4.583378 2.142896 41 H 4.854457 7.114041 6.284528 9.832544 6.940992 42 H 7.578769 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672352 8.596874 13.568341 9.808874 44 H 3.049302 4.665485 4.602093 9.545824 5.747076 45 H 2.623371 3.921539 3.446824 7.860641 4.308944 46 H 2.745621 4.789293 4.146989 8.477244 5.020534 47 H 2.700052 4.528906 4.396529 9.376473 5.559684 48 H 3.427317 5.715040 5.377685 10.154594 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055097 9.015266 7.911966 6.700159 27 C 8.711416 9.628435 9.393109 8.173884 7.079438 28 C 10.088299 11.010347 10.757910 9.520393 8.445694 29 C 10.817759 11.836887 11.713371 10.535975 9.383831 30 C 10.270430 11.383242 11.420371 10.341303 9.107804 31 C 8.912954 10.044799 10.136572 9.106831 7.846112 32 H 8.879325 9.442938 9.191029 8.330430 7.694280 33 H 8.970002 10.022685 10.224551 9.403437 8.276905 34 H 5.160745 6.037923 5.861530 4.729844 3.552049 35 H 6.797327 8.060484 8.379223 7.515490 6.143620 36 H 2.914980 4.237331 5.264310 5.280518 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296473 9.101416 8.733036 7.457223 6.460443 42 H 11.892838 12.903428 12.754390 11.557537 10.424636 43 H 10.976483 12.139625 12.262296 11.233662 9.970254 44 H 6.692582 7.867237 8.214292 7.467623 6.220833 45 H 5.283432 6.336369 6.570619 5.817257 4.652527 46 H 6.374897 7.348605 7.216840 6.058103 4.837727 47 H 6.758734 7.900331 8.039839 7.068828 5.767791 48 H 7.786841 8.873836 8.856165 7.736171 6.465991 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176867 5.176488 5.772252 6.334925 6.329224 33 H 3.348074 4.237503 4.660442 4.382051 3.515010 34 H 3.182844 3.590532 4.972470 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235667 8.262802 9.533169 9.935399 9.105491 37 H 8.309225 9.146100 10.504749 11.118317 10.448018 38 H 10.029812 10.650166 12.032742 12.826657 12.324540 39 H 8.139324 8.219536 9.518577 10.628896 10.573999 40 H 5.883816 6.142770 7.490293 8.483727 8.304193 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359488 3.616188 4.721984 5.487676 5.324556 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902221 4.150439 0.000000 34 H 4.417800 5.331268 5.207679 0.000000 35 H 2.797024 7.017849 4.409610 3.507371 0.000000 36 H 7.756328 9.310272 8.046205 5.279222 5.197183 37 H 9.072869 9.301191 9.026166 5.700328 6.817862 38 H 10.971871 10.242490 10.818342 7.063394 8.931860 39 H 9.411370 8.364190 9.786885 4.994569 8.045868 40 H 7.099415 7.196739 7.761630 2.741973 5.591223 41 H 3.357700 5.078581 4.931258 3.150423 4.414837 42 H 3.376614 7.024989 5.155082 6.903201 5.941829 43 H 2.128704 7.013690 3.759000 6.533451 4.522015 44 H 2.962227 5.150014 2.559372 3.528067 2.456505 45 H 4.131972 4.665052 3.718582 2.379851 3.252110 46 H 4.351665 7.432436 6.365628 2.576274 3.053653 47 H 4.501211 8.585663 6.689816 3.866920 2.513064 48 H 3.200021 7.616008 5.752994 3.671861 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279476 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941992 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187345 8.843066 10.147172 7.398565 5.472351 42 H 10.990458 12.196731 13.897870 11.612041 9.505213 43 H 9.597243 11.068623 13.046748 11.520541 9.212935 44 H 5.528241 6.684865 8.665984 8.017229 5.814975 45 H 4.820991 5.454492 7.177331 6.353726 4.313720 46 H 5.806222 6.818421 8.372630 6.278719 3.955072 47 H 5.431136 6.955506 8.830807 7.476241 5.102174 48 H 6.719079 8.079679 9.865089 7.988504 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380581 6.440119 6.187559 4.648969 4.321500 47 H 4.729872 6.819838 6.074910 4.773852 4.900833 48 H 3.322963 5.107478 4.707068 4.427745 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244853686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846582923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000004 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 0.000001181 -0.000000179 2 9 0.000001161 0.000001566 0.000000574 3 9 0.000000485 0.000000477 0.000000301 4 8 -0.000000082 -0.000000146 -0.000000041 5 7 0.000001548 -0.000000394 0.000000792 6 7 0.000001084 -0.000000776 0.000000665 7 7 0.000002218 -0.000000385 0.000001246 8 7 -0.000000591 0.000000126 -0.000000224 9 7 -0.000002329 -0.000003076 -0.000000964 10 6 0.000001570 -0.000001308 0.000000952 11 6 0.000001772 0.000000036 0.000000946 12 6 0.000000832 0.000000212 0.000000432 13 6 0.000000406 0.000000328 0.000000188 14 6 -0.000000086 0.000000968 -0.000000189 15 6 -0.000000535 0.000001209 -0.000000408 16 6 -0.000000103 0.000000609 -0.000000149 17 6 -0.000000661 0.000000457 -0.000000367 18 6 -0.000000775 0.000000063 -0.000000629 19 6 -0.000002153 -0.000002472 -0.000000974 20 6 -0.000001124 -0.000000683 -0.000000489 21 6 -0.000001209 -0.000000910 -0.000000513 22 6 -0.000001426 -0.000001567 -0.000000696 23 6 -0.000001707 -0.000001953 -0.000000720 24 6 -0.000001610 -0.000001736 -0.000000591 25 6 -0.000001321 -0.000001073 -0.000000657 26 6 0.000000646 0.000000670 0.000000371 27 6 0.000000548 0.000000432 0.000000051 28 6 0.000000704 0.000000721 0.000000321 29 6 0.000001164 0.000001237 0.000000536 30 6 0.000001386 0.000001560 0.000000400 31 6 0.000000987 0.000001317 0.000000426 32 1 0.000001704 -0.000001567 0.000001050 33 1 0.000001900 0.000000535 0.000000996 34 1 -0.000000301 -0.000000261 -0.000000115 35 1 0.000000217 0.000001475 -0.000000013 36 1 -0.000000738 0.000000550 -0.000000468 37 1 -0.000001016 -0.000000606 -0.000000508 38 1 -0.000001595 -0.000001677 -0.000000728 39 1 -0.000001840 -0.000001999 -0.000000799 40 1 -0.000001266 -0.000000908 -0.000000582 41 1 0.000000098 0.000000014 0.000000058 42 1 0.000001322 0.000001465 0.000000614 43 1 0.000001649 0.000001966 0.000000720 44 1 0.000000995 0.000000646 0.000000504 45 1 0.000000590 -0.000000118 0.000000339 46 1 -0.000000872 0.000000761 -0.000000525 47 1 -0.000000871 0.000001578 -0.000000591 48 1 -0.000000410 0.000001456 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000053 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.50D-11 DEPred=-4.91D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.57116797D-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= 1.67554885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 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-0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.094529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900823 8.090796 6.693995 2 9 0 -1.723554 11.016870 3.033725 3 9 0 2.311056 9.211212 -0.086326 4 8 0 1.182458 8.320924 4.470115 5 7 0 1.081562 11.278797 4.989410 6 7 0 2.355189 11.067753 5.378213 7 7 0 2.183493 13.004679 4.225263 8 7 0 -0.474359 7.323302 6.509531 9 7 0 3.564444 4.011094 12.041806 10 6 0 2.971885 12.129474 4.897487 11 6 0 1.001256 12.430675 4.301034 12 6 0 0.044800 10.309804 5.235371 13 6 0 0.064243 9.133162 4.230337 14 6 0 -1.252303 8.309452 4.388236 15 6 0 -1.246167 7.079345 3.480120 16 6 0 -1.420553 7.885668 5.816484 17 6 0 -2.169531 7.368957 8.064559 18 6 0 -0.874070 7.026962 7.792586 19 6 0 2.813736 4.524130 11.323230 20 6 0 0.071473 6.388580 8.713490 21 6 0 -0.191104 6.311904 10.084724 22 6 0 0.701788 5.700149 10.942717 23 6 0 1.886979 5.155164 10.439317 24 6 0 2.163031 5.231990 9.071978 25 6 0 1.260712 5.843415 8.221595 26 6 0 0.183181 9.635526 2.803987 27 6 0 1.216677 9.193181 1.984991 28 6 0 1.305848 9.653683 0.684405 29 6 0 0.399070 10.549158 0.148839 30 6 0 -0.633361 11.001722 0.958271 31 6 0 -0.719150 10.539134 2.255754 32 1 0 4.028248 12.280983 5.043788 33 1 0 0.073666 12.798913 3.895232 34 1 0 1.028586 7.882500 5.322456 35 1 0 -2.084136 8.959744 4.117392 36 1 0 -2.727648 7.220797 8.972558 37 1 0 -1.093735 6.747322 10.489804 38 1 0 0.493828 5.646975 12.001415 39 1 0 3.079551 4.811121 8.684788 40 1 0 1.467220 5.898249 7.163177 41 1 0 1.944534 8.498178 2.371664 42 1 0 0.505959 10.884660 -0.871743 43 1 0 -1.366762 11.708234 0.598894 44 1 0 -0.910024 10.827565 5.197720 45 1 0 0.190162 9.913099 6.237515 46 1 0 -0.388058 6.452612 3.714399 47 1 0 -2.155352 6.497347 3.620374 48 1 0 -1.183306 7.378052 2.435280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831713 0.000000 3 F 8.625067 5.410471 0.000000 4 O 4.655296 4.216189 4.777814 0.000000 5 N 5.378509 3.429576 5.616908 3.004806 0.000000 6 N 6.182169 4.704823 5.771472 3.121700 1.348271 7 N 7.489402 4.542705 5.744255 4.795788 2.185598 8 N 2.551627 5.223424 7.404598 2.810606 4.514156 9 N 9.329669 12.577335 13.255332 9.032109 10.426913 10 C 7.350310 5.172876 5.813032 4.229628 2.074951 11 C 6.307696 3.321070 5.597271 4.117217 1.344297 12 C 3.965889 2.911059 5.887553 2.415684 1.440250 13 C 3.993464 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790717 2.436164 3.824310 15 C 3.753653 3.991399 5.469756 2.901694 5.033059 16 C 1.733004 4.199998 7.108104 2.962738 4.296272 17 C 1.712975 6.230205 9.481903 5.006205 5.942474 18 C 2.538971 6.267994 8.774579 4.116121 5.455309 19 C 8.173562 11.465538 12.345015 8.002618 9.420363 20 C 3.976235 7.543402 9.508930 4.793169 6.229227 21 C 4.690850 8.614040 10.868167 6.119368 7.228550 22 C 6.061818 9.833716 11.685765 6.999577 8.167461 23 C 6.750439 10.111298 11.288071 6.793362 8.237055 24 C 6.282531 9.221219 9.986524 5.628515 7.375691 25 C 4.970177 7.911035 9.025898 4.496418 6.326334 26 C 5.198984 2.365698 3.614112 2.345787 2.878107 27 C 6.351676 3.615334 2.342722 2.633979 3.659861 28 C 7.500258 4.068766 1.341734 4.015355 4.606991 29 C 7.731230 3.612043 2.345440 4.924647 4.942600 30 C 6.820073 2.344410 3.600930 4.776706 4.389511 31 C 5.518337 1.357313 4.053500 3.666056 3.355971 32 H 8.263950 6.222665 6.220154 4.910162 3.112923 33 H 6.232738 2.673551 5.807781 4.648903 2.126930 34 H 4.167105 4.757819 5.715342 0.970761 3.412999 35 H 2.839178 2.352896 6.087051 3.347109 4.019958 36 H 2.445145 7.119558 10.555268 6.063926 6.844188 37 H 4.413463 8.615035 11.380592 6.625249 7.451209 38 H 6.757561 10.685131 12.732619 8.021514 9.012828 39 H 7.105238 9.670349 9.842959 5.803546 7.712238 40 H 4.909908 7.309835 8.015178 3.633596 5.815866 41 H 6.505843 4.498556 2.585435 2.239571 3.915247 42 H 8.755126 4.498988 2.583733 5.963710 5.902523 43 H 7.251859 2.556108 4.497887 5.740971 5.045328 44 H 3.700273 2.319600 6.396022 3.345316 2.052661 45 H 3.617091 3.891644 6.706847 2.577474 2.053654 46 H 4.227958 4.804094 5.416697 2.555038 5.203605 47 H 3.541462 4.577848 6.407300 3.897238 5.934150 48 H 4.646991 3.727062 4.682898 3.259815 5.183533 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827746 6.675335 0.000000 9 N 9.780705 11.995413 7.608464 0.000000 10 C 1.318584 1.356256 6.129811 10.830536 0.000000 11 C 2.202501 1.316399 5.756749 11.720872 2.080831 12 C 2.435731 3.585620 3.288192 9.919134 3.463119 13 C 3.210715 4.413603 2.959799 9.975271 4.228162 14 C 4.647825 5.820345 2.465274 10.012695 5.718013 15 C 5.699116 6.886755 3.135687 10.288762 6.730876 16 C 4.957214 6.459520 1.300712 8.866631 6.176403 17 C 6.432000 8.090140 2.300827 7.744173 7.689410 18 C 5.708353 7.603130 1.376160 6.844833 7.014884 19 C 8.852823 11.076915 6.466733 1.158931 9.957733 20 C 6.183371 8.269073 2.455417 5.378752 7.478779 21 C 7.159116 9.206803 3.726280 4.819548 8.411662 22 C 7.906238 10.033733 4.865295 3.500814 9.112320 23 C 7.796967 10.015851 5.071485 2.586650 8.973846 24 C 6.909193 9.160008 4.230313 3.503487 8.102833 25 C 6.047843 8.252629 2.851614 4.822717 7.313846 26 C 3.659991 4.168029 4.416989 11.331570 4.287119 27 C 4.040320 4.525601 5.179528 11.554461 4.492794 28 C 5.013237 4.953495 6.521649 12.881406 5.162875 29 C 5.607289 5.082419 7.185223 13.935872 5.627293 30 C 5.335886 4.756021 6.661271 13.759913 5.457751 31 C 4.413700 4.287565 5.338175 12.519237 4.809540 32 H 2.093536 2.144024 6.855689 10.843359 1.077154 33 H 3.225135 2.145374 6.092389 12.481104 3.138843 34 H 3.450916 5.364174 1.995168 8.158923 4.689755 35 H 5.073557 5.880968 3.315366 10.917506 6.018229 36 H 7.318033 8.950385 3.339809 7.701487 8.554881 37 H 7.529247 9.441356 4.069147 5.620880 8.761897 38 H 8.758784 10.837864 5.823079 3.479428 9.931231 39 H 7.113619 9.371482 4.865499 3.484929 8.240967 40 H 5.540609 7.723065 2.495548 5.635666 6.798936 41 H 3.976266 4.878677 4.934908 10.782842 4.541095 42 H 6.520363 5.769582 8.253938 14.945233 6.396434 43 H 6.091390 5.237903 7.413477 14.645921 6.122026 44 H 3.279007 3.905809 3.767029 10.645499 4.105402 45 H 2.599802 4.192898 2.687495 8.939197 3.800787 46 H 5.620784 7.057155 2.928875 9.535670 6.701916 47 H 6.657596 7.844542 3.443133 10.479410 7.722722 48 H 5.898787 6.796933 4.135834 11.232225 6.775255 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428787 1.547565 0.000000 14 C 4.697937 2.530123 1.561001 0.000000 15 C 5.861872 3.896584 2.549150 1.529011 0.000000 16 C 5.368318 2.891607 2.505338 1.499264 2.477733 17 C 7.059674 4.642860 4.775292 3.903996 4.685462 18 C 6.701335 4.261540 4.243363 3.657518 4.328807 19 C 10.728922 8.843250 8.894493 8.885689 9.193819 20 C 7.539309 5.241567 5.256561 4.914259 5.440725 21 C 8.503655 6.289283 6.503733 6.129136 6.732230 22 C 9.460530 7.365756 7.566247 7.320393 7.834990 23 C 9.560131 7.552814 7.595938 7.511338 7.870801 24 C 8.713937 6.707507 6.562434 6.562980 6.804721 25 C 7.670079 5.508594 5.308871 5.204923 5.503958 26 C 3.274638 2.526940 1.516902 2.515737 3.005704 27 C 3.986456 3.631131 2.524537 3.557026 3.573418 28 C 4.569952 4.767811 3.792909 4.697814 4.577774 29 C 4.598201 5.104469 4.333103 5.071076 5.083684 30 C 3.985968 4.385457 3.832047 4.404097 4.703221 31 C 3.274277 3.084530 2.547438 3.131009 3.707689 32 H 3.120380 4.448607 5.126774 6.639806 7.571099 33 H 1.077356 2.827095 3.681048 4.707070 5.884534 34 H 4.661539 2.620539 1.920114 2.501501 3.035418 35 H 4.647658 2.757700 2.158324 1.090038 2.155042 36 H 7.929104 5.585249 5.825844 4.937390 5.690490 37 H 8.659697 6.449543 6.798093 6.300359 7.019198 38 H 10.274821 8.229396 8.528053 8.252166 8.814292 39 H 9.032952 7.165453 6.900308 7.033039 7.137594 40 H 7.147137 5.020113 4.586344 4.572745 4.724655 41 H 4.480712 3.884816 2.719075 3.784435 3.663651 42 H 5.421541 6.151420 5.412401 6.114783 6.040619 43 H 4.453680 5.044307 4.676126 5.091556 5.453680 44 H 2.650849 1.086822 2.180831 2.667079 4.136701 45 H 3.278113 1.087565 2.157062 2.841165 4.206712 46 H 6.165353 4.168772 2.766969 2.156115 1.088133 47 H 6.755135 4.688680 3.499454 2.165372 1.088582 48 H 5.812258 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598859 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712340 3.018709 2.496326 3.709326 1.398252 22 C 5.963145 4.394678 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934837 3.752699 2.447982 2.416781 25 C 4.140596 3.757460 2.478331 3.711137 1.397661 26 C 3.835245 6.192431 5.727871 10.277339 6.743690 27 C 4.831657 7.194119 6.541551 10.561882 7.379023 28 C 6.074320 8.471416 7.885299 11.906747 8.755043 29 C 6.521304 8.908985 8.511969 12.922793 9.527380 30 C 5.825092 8.127491 7.909773 12.699372 9.051038 31 C 4.495736 6.774647 6.558648 11.440309 7.717158 32 H 7.043102 8.465549 7.693721 10.053616 7.990193 33 H 5.483053 7.204140 7.028726 11.452299 8.019225 34 H 2.498470 4.243914 3.233201 7.104554 3.827136 35 H 2.116813 4.256527 4.325154 9.776908 5.690488 36 H 3.480137 1.076062 2.205824 6.595803 2.931686 37 H 4.821054 2.724992 2.720558 4.572255 2.154460 38 H 6.850546 5.055447 4.635704 2.665087 3.396883 39 H 6.158810 5.871974 4.619209 2.667282 3.396724 40 H 3.755349 4.025100 2.674282 4.583377 2.142896 41 H 4.854458 7.114051 6.284537 9.832553 6.941002 42 H 7.578772 9.968746 9.584201 13.946309 10.596235 43 H 6.468242 8.672365 8.596875 13.568320 9.808869 44 H 3.049306 4.665521 4.602087 9.545761 5.747048 45 H 2.623384 3.921593 3.446827 7.860574 4.308917 46 H 2.745625 4.789282 4.147010 8.477313 5.020575 47 H 2.700049 4.528872 4.396536 9.376535 5.559713 48 H 3.427316 5.715024 5.377697 10.154648 6.478383 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781623 2.405035 1.382451 0.000000 26 C 8.012221 9.055113 9.015256 7.911931 6.700124 27 C 8.711446 9.628460 9.393111 8.173862 7.079414 28 C 10.088327 11.010372 10.757914 9.520374 8.445674 29 C 10.817783 11.836906 11.713368 10.535950 9.383807 30 C 10.270449 11.383254 11.420359 10.341269 9.107772 31 C 8.912972 10.044808 10.136555 9.106792 7.846075 32 H 8.879407 9.442991 9.190978 8.330285 7.694153 33 H 8.970016 10.022676 10.224483 9.403322 8.276802 34 H 5.160776 6.037946 5.861525 4.729808 3.552007 35 H 6.797329 8.060484 8.379220 7.515484 6.143614 36 H 2.914970 4.237326 5.264314 5.280528 4.285807 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138125 1.079769 41 H 8.296508 9.101447 8.733046 7.457207 6.460423 42 H 11.892862 12.903448 12.754389 11.557515 10.424615 43 H 10.976498 12.139632 12.262279 11.233625 9.970220 44 H 6.692596 7.867231 8.214238 7.467530 6.220745 45 H 5.283463 6.336374 6.570561 5.817145 4.652416 46 H 6.374922 7.348643 7.216903 6.058187 4.837807 47 H 6.758733 7.900347 8.039893 7.068914 5.767872 48 H 7.786856 8.873862 8.856212 7.736234 6.466048 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176841 5.176455 5.772208 6.334877 6.329183 33 H 3.348108 4.237546 4.660488 4.382094 3.515043 34 H 3.182845 3.590535 4.972472 5.854372 5.615846 35 H 2.706001 3.936622 4.874314 4.943881 4.031682 36 H 7.235683 8.262814 9.533179 9.935410 9.105505 37 H 8.309273 9.146151 10.504798 11.118362 10.448061 38 H 10.029842 10.650204 12.032780 12.826688 12.324565 39 H 8.139267 8.219491 9.518538 10.628851 10.573945 40 H 5.883752 6.142716 7.490248 8.483680 8.304139 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395165 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125372 5.452862 46 H 3.359481 3.616179 4.721974 5.487667 5.324549 47 H 3.997924 4.616555 5.528316 5.915556 5.449096 48 H 2.664474 3.042593 3.799992 4.217539 3.951579 31 32 33 34 35 31 C 0.000000 32 H 5.774509 0.000000 33 H 2.902249 4.150439 0.000000 34 H 4.417799 5.331255 5.207683 0.000000 35 H 2.797026 7.017839 4.409613 3.507374 0.000000 36 H 7.756345 9.310362 8.046240 5.279242 5.197180 37 H 9.072912 9.301355 9.026237 5.700382 6.817869 38 H 10.971893 10.242595 10.818362 7.063429 8.931862 39 H 9.411309 8.363955 9.786726 4.994507 8.045859 40 H 7.099354 7.196524 7.761483 2.741879 5.591215 41 H 3.357700 5.078555 4.931301 3.150428 4.414838 42 H 3.376614 7.024937 5.155124 6.903203 5.941832 43 H 2.128704 7.013647 3.759024 6.533450 4.522019 44 H 2.962227 5.150014 2.559362 3.528056 2.456502 45 H 4.131971 4.665058 3.718573 2.379836 3.252112 46 H 4.351659 7.432425 6.365645 2.576297 3.053653 47 H 4.501212 8.585654 6.689829 3.866936 2.513066 48 H 3.200017 7.615992 5.753014 3.671882 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.279448 0.000000 38 H 4.693485 2.452772 0.000000 39 H 6.293879 4.941991 4.287730 0.000000 40 H 4.756040 4.283207 4.941576 2.469162 0.000000 41 H 8.187356 8.843120 10.147217 7.398526 5.472299 42 H 10.990467 12.196776 13.897902 11.612000 9.505170 43 H 9.597258 11.068663 13.046768 11.520484 9.212882 44 H 5.528285 6.684930 8.666001 8.017104 5.814848 45 H 4.821054 5.454585 7.177365 6.353573 4.313553 46 H 5.806206 6.818427 8.372658 6.278820 3.955179 47 H 5.431094 6.955471 8.830806 7.476353 5.102293 48 H 6.719057 8.079678 9.865107 7.988582 5.618551 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182284 6.118870 1.768567 0.000000 46 H 3.380572 6.440110 6.187552 4.648968 4.321507 47 H 4.729870 6.819840 6.074913 4.773850 4.900839 48 H 3.322967 5.107476 4.707063 4.427741 4.771777 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392844 0.0703513 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247148318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848877602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000012 -0.000030 0.000034 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2567 449. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 0.000001176 -0.000000311 2 9 0.000001286 0.000001499 0.000000504 3 9 0.000000551 0.000000442 0.000000226 4 8 0.000000050 -0.000000142 0.000000063 5 7 0.000000781 -0.000000052 0.000000739 6 7 0.000001339 -0.000001058 0.000000614 7 7 0.000002006 -0.000000818 0.000000957 8 7 -0.000000618 0.000000020 -0.000000350 9 7 -0.000002277 -0.000003095 -0.000000945 10 6 0.000001751 -0.000000630 0.000001180 11 6 0.000001872 -0.000000123 0.000001008 12 6 0.000000841 0.000000186 0.000000392 13 6 0.000000162 0.000000603 0.000000143 14 6 0.000000108 0.000001027 -0.000000095 15 6 -0.000000638 0.000001158 -0.000000411 16 6 -0.000000612 0.000000858 -0.000000284 17 6 -0.000000519 0.000000584 -0.000000361 18 6 -0.000000744 -0.000000112 -0.000000287 19 6 -0.000002169 -0.000002561 -0.000000946 20 6 -0.000001109 -0.000000650 -0.000000588 21 6 -0.000001155 -0.000000875 -0.000000584 22 6 -0.000001527 -0.000001456 -0.000000705 23 6 -0.000001658 -0.000001941 -0.000000680 24 6 -0.000001780 -0.000001655 -0.000000841 25 6 -0.000001280 -0.000001186 -0.000000554 26 6 0.000000626 0.000000709 0.000000127 27 6 0.000000343 0.000000433 0.000000390 28 6 0.000000707 0.000000791 0.000000176 29 6 0.000001153 0.000001251 0.000000499 30 6 0.000001245 0.000001494 0.000000774 31 6 0.000001115 0.000001257 0.000000372 32 1 0.000001766 -0.000001599 0.000001093 33 1 0.000002168 0.000000485 0.000001081 34 1 -0.000000271 -0.000000326 -0.000000182 35 1 0.000000255 0.000001384 0.000000029 36 1 -0.000000734 0.000000498 -0.000000417 37 1 -0.000001022 -0.000000524 -0.000000475 38 1 -0.000001573 -0.000001649 -0.000000677 39 1 -0.000001816 -0.000002075 -0.000000792 40 1 -0.000001276 -0.000000963 -0.000000589 41 1 0.000000131 0.000000038 0.000000102 42 1 0.000001355 0.000001465 0.000000566 43 1 0.000001643 0.000001959 0.000000702 44 1 0.000001148 0.000000606 0.000000519 45 1 0.000000615 -0.000000163 0.000000307 46 1 -0.000000875 0.000000757 -0.000000552 47 1 -0.000000826 0.000001588 -0.000000598 48 1 -0.000000361 0.000001386 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000077 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 4.68D-11 DEPred=-4.09D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.41352125D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37900 0.62100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95907 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88238 -0.00000 -0.00000 0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 0.00000 -0.00000 1.91789 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91629 -0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10800 0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24578 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 -0.00000 0.00000 2.10153 A56 2.09075 0.00000 -0.00000 0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A60 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 0.00000 2.10085 A63 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 -0.00000 0.00000 2.07431 A74 2.13874 -0.00000 -0.00000 0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 0.00000 2.12196 A78 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A80 2.08280 0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 -0.00000 0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 -0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 -0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00001 -0.00000 0.00001 3.13457 D3 0.00570 -0.00000 -0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00001 -0.00000 0.00001 -3.11531 D5 1.20133 -0.00000 0.00001 0.00000 0.00002 1.20135 D6 -0.89674 0.00000 0.00002 0.00000 0.00002 -0.89673 D7 -2.97705 0.00000 0.00002 0.00000 0.00002 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D9 3.07665 0.00000 -0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37884 -0.00000 -0.00001 -0.00000 -0.00001 -1.37886 D15 2.76646 -0.00000 -0.00001 -0.00000 -0.00002 2.76644 D16 0.71757 -0.00000 -0.00002 -0.00000 -0.00002 0.71756 D17 1.67711 -0.00000 -0.00002 -0.00000 -0.00002 1.67709 D18 -0.46078 -0.00000 -0.00002 -0.00000 -0.00002 -0.46080 D19 -2.50966 -0.00000 -0.00002 -0.00000 -0.00002 -2.50968 D20 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 -0.00000 -0.00000 -0.00000 3.13090 D22 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 -0.00000 0.00000 -3.13556 D24 0.00632 -0.00000 -0.00000 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0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 0.00000 0.00000 1.00201 D63 2.29735 -0.00000 -0.00004 -0.00000 -0.00004 2.29731 D64 -0.85191 -0.00000 -0.00003 -0.00000 -0.00003 -0.85194 D65 -1.84653 -0.00000 -0.00004 -0.00000 -0.00004 -1.84657 D66 1.28740 -0.00000 -0.00003 -0.00000 -0.00003 1.28737 D67 0.24532 -0.00000 -0.00004 -0.00000 -0.00004 0.24528 D68 -2.90394 -0.00000 -0.00003 -0.00000 -0.00003 -2.90397 D69 -0.01015 0.00000 0.00000 0.00000 0.00000 -0.01015 D70 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14129 D71 3.10880 -0.00000 -0.00001 0.00000 -0.00001 3.10880 D72 -0.02234 -0.00000 -0.00000 -0.00000 -0.00000 -0.02235 D73 2.91611 -0.00000 -0.00003 0.00000 -0.00003 2.91608 D74 -0.22535 -0.00000 -0.00003 0.00000 -0.00003 -0.22539 D75 -0.23644 -0.00000 -0.00004 0.00000 -0.00003 -0.23648 D76 2.90528 -0.00000 -0.00004 0.00000 -0.00003 2.90524 D77 3.13365 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D78 -0.02485 -0.00000 -0.00000 0.00000 -0.00000 -0.02485 D79 -0.00807 0.00000 -0.00000 0.00000 -0.00000 -0.00807 D80 3.11662 -0.00000 -0.00000 0.00000 -0.00000 3.11662 D81 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13667 D82 -0.00231 0.00000 0.00000 -0.00000 0.00000 -0.00231 D83 0.00505 0.00000 0.00000 -0.00000 0.00000 0.00505 D84 3.13941 -0.00000 0.00000 -0.00000 0.00000 3.13941 D85 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D86 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D87 -3.11947 -0.00000 0.00000 -0.00000 0.00000 -3.11947 D88 0.01368 0.00000 0.00000 -0.00000 0.00000 0.01369 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D91 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D92 -3.13285 0.00000 0.00000 -0.00000 0.00000 -3.13285 D93 3.14064 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D94 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D95 -0.00333 0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D96 3.14074 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.673335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090840 6.694010 2 9 0 -1.723569 11.016850 3.033705 3 9 0 2.311080 9.211221 -0.086311 4 8 0 1.182467 8.320949 4.470130 5 7 0 1.081536 11.278820 4.989412 6 7 0 2.355158 11.067796 5.378243 7 7 0 2.183462 13.004701 4.225257 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564425 4.011026 12.041783 10 6 0 2.971851 12.129518 4.897512 11 6 0 1.001230 12.430686 4.301015 12 6 0 0.044781 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252294 8.309447 4.388236 15 6 0 -1.246137 7.079333 3.480130 16 6 0 -1.420545 7.885673 5.816486 17 6 0 -2.169511 7.368999 8.064574 18 6 0 -0.874059 7.026975 7.792590 19 6 0 2.813722 4.524076 11.323212 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191069 6.311953 10.084732 22 6 0 0.701818 5.700181 10.942720 23 6 0 1.886971 5.155129 10.439305 24 6 0 2.162993 5.231906 9.071957 25 6 0 1.260681 5.843347 8.221579 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216691 9.193191 1.985000 28 6 0 1.305862 9.653685 0.684412 29 6 0 0.399077 10.549146 0.148835 30 6 0 -0.633364 11.001702 0.958258 31 6 0 -0.719154 10.539122 2.255743 32 1 0 4.028210 12.281041 5.043831 33 1 0 0.073645 12.798907 3.895190 34 1 0 1.028591 7.882516 5.322466 35 1 0 -2.084132 8.959728 4.117382 36 1 0 -2.727621 7.220855 8.972580 37 1 0 -1.093669 6.747425 10.489821 38 1 0 0.493882 5.647046 12.001424 39 1 0 3.079486 4.810985 8.684757 40 1 0 1.467165 5.898144 7.163155 41 1 0 1.944554 8.498199 2.371682 42 1 0 0.505968 10.884641 -0.871750 43 1 0 -1.366771 11.708203 0.598872 44 1 0 -0.910048 10.827570 5.197706 45 1 0 0.190138 9.913119 6.237514 46 1 0 -0.388024 6.452610 3.714422 47 1 0 -2.155316 6.497327 3.620380 48 1 0 -1.183268 7.378032 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831692 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655285 4.216189 4.777814 0.000000 5 N 5.378466 3.429582 5.616913 3.004803 0.000000 6 N 6.182122 4.704835 5.771496 3.121705 1.348271 7 N 7.489361 4.542713 5.744250 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810609 4.514171 9 N 9.329668 12.577358 13.255323 9.032114 10.426961 10 C 7.350264 5.172888 5.813051 4.229627 2.074951 11 C 6.307657 3.321074 5.597258 4.117205 1.344297 12 C 3.965850 2.911060 5.887554 2.415682 1.440250 13 C 3.993448 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753677 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296267 17 C 1.712975 6.230194 9.481899 5.006195 5.942442 18 C 2.538971 6.267995 8.774573 4.116116 5.455305 19 C 8.173560 11.465559 12.345007 8.002622 9.420406 20 C 3.976234 7.543410 9.508923 4.793167 6.229240 21 C 4.690851 8.614035 10.868147 6.119348 7.228525 22 C 6.061819 9.833717 11.685746 6.999562 8.167452 23 C 6.750437 10.111315 11.288063 6.793364 8.237091 24 C 6.282528 9.221250 9.986529 5.628538 7.375765 25 C 4.970174 7.911063 9.025905 4.496443 6.326402 26 C 5.198973 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606996 29 C 7.731222 3.612043 2.345440 4.924647 4.942607 30 C 6.820062 2.344410 3.600930 4.776706 4.389519 31 C 5.518323 1.357313 4.053500 3.666056 3.355978 32 H 8.263902 6.222679 6.220184 4.910163 3.112923 33 H 6.232706 2.673548 5.807750 4.648886 2.126930 34 H 4.167093 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119546 10.555263 6.063914 6.844150 37 H 4.413465 8.615012 11.380562 6.625214 7.451145 38 H 6.757562 10.685124 12.732592 8.021490 9.012798 39 H 7.105235 9.670392 9.842975 5.803586 7.712345 40 H 4.909903 7.309876 8.015200 3.633651 5.815973 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902531 43 H 7.251847 2.556107 4.497887 5.740971 5.045337 44 H 3.700232 2.319600 6.396021 3.345315 2.052662 45 H 3.617043 3.891644 6.706849 2.577473 2.053653 46 H 4.227978 4.804097 5.416703 2.555040 5.203605 47 H 3.541502 4.577848 6.407299 3.897239 5.934151 48 H 4.647014 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675349 0.000000 9 N 9.780752 11.995471 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830589 0.000000 11 C 2.202501 1.316399 5.756764 11.720927 2.080831 12 C 2.435731 3.585620 3.288210 9.919173 3.463119 13 C 3.210723 4.413598 2.959805 9.975284 4.228166 14 C 4.647829 5.820343 2.465272 10.012691 5.718016 15 C 5.699123 6.886752 3.135668 10.288728 6.730881 16 C 4.957207 6.459515 1.300712 8.866631 6.176397 17 C 6.431959 8.090109 2.300827 7.744172 7.689370 18 C 5.708341 7.603126 1.376160 6.844832 7.014874 19 C 8.852864 11.076966 6.466732 1.158931 9.957779 20 C 6.183376 8.269086 2.455417 5.378752 7.478785 21 C 7.159075 9.206775 3.726277 4.819548 8.411621 22 C 7.906215 10.033723 4.865292 3.500815 9.112297 23 C 7.796999 10.015892 5.071484 2.586650 8.973881 24 C 6.909275 9.160091 4.230314 3.503487 8.102919 25 C 6.047918 8.252703 2.851616 4.822716 7.313923 26 C 3.660007 4.168026 4.416993 11.331579 4.287130 27 C 4.040341 4.525595 5.179528 11.554461 4.492808 28 C 5.013261 4.953492 6.521647 12.881405 5.162894 29 C 5.607314 5.082421 7.185223 13.935877 5.627315 30 C 5.335907 4.756028 6.661274 13.759924 5.457771 31 C 4.413718 4.287570 5.338180 12.519252 4.809555 32 H 2.093536 2.144024 6.855700 10.843412 1.077154 33 H 3.225135 2.145373 6.092406 12.481161 3.138843 34 H 3.450928 5.364175 1.995168 8.158929 4.689762 35 H 5.073562 5.880971 3.315367 10.917508 6.018234 36 H 7.317982 8.950346 3.339809 7.701484 8.554831 37 H 7.529160 9.441285 4.069141 5.620881 8.761809 38 H 8.758733 10.837829 5.823076 3.479428 9.931180 39 H 7.113745 9.371605 4.865502 3.484928 8.241100 40 H 5.540735 7.723178 2.495553 5.635666 6.799061 41 H 3.976284 4.878666 4.934906 10.782836 4.541104 42 H 6.520388 5.769586 8.253938 14.945236 6.396458 43 H 6.091410 5.237914 7.413480 14.645936 6.122047 44 H 3.279005 3.905812 3.767049 10.645542 4.105402 45 H 2.599796 4.192899 2.687515 8.939242 3.800784 46 H 5.620791 7.057152 2.928850 9.535624 6.701920 47 H 6.657602 7.844540 3.443113 10.479368 7.722725 48 H 5.898797 6.796931 4.135817 11.232189 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059648 4.642835 4.775281 3.903996 4.685472 18 C 6.701336 4.261540 4.243360 3.657516 4.328799 19 C 10.728972 8.843286 8.894505 8.885685 9.193787 20 C 7.539325 5.241581 5.256564 4.914257 5.440708 21 C 8.503637 6.289268 6.503719 6.129130 6.732222 22 C 9.460527 7.365754 7.566239 7.320388 7.834975 23 C 9.560171 7.552845 7.595947 7.511334 7.870772 24 C 8.714013 6.707567 6.562460 6.562979 6.804682 25 C 7.670148 5.508652 5.308898 5.204922 5.503920 26 C 3.274628 2.526941 1.516902 2.515737 3.005705 27 C 3.986442 3.631132 2.524537 3.557025 3.573419 28 C 4.569940 4.767813 3.792909 4.697814 4.577775 29 C 4.598193 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126779 6.639810 7.571106 33 H 1.077356 2.827095 3.681036 4.707064 5.884524 34 H 4.661540 2.620547 1.920115 2.501497 3.035406 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929072 5.585219 5.825831 4.937391 5.690504 37 H 8.659640 6.449496 6.798062 6.300350 7.019201 38 H 10.274798 8.229378 8.528037 8.252160 8.814282 39 H 9.033060 7.165536 6.900349 7.033039 7.137545 40 H 7.147240 5.020201 4.586392 4.572746 4.724604 41 H 4.480696 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040620 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727869 10.277347 6.743691 27 C 4.831656 7.194112 6.541547 10.561881 7.379019 28 C 6.074319 8.471411 7.885295 11.906746 8.755039 29 C 6.521302 8.908978 8.511966 12.922796 9.527379 30 C 5.825090 8.127484 7.909772 12.699382 9.051040 31 C 4.495735 6.774638 6.558647 11.440322 7.717162 32 H 7.043095 8.465505 7.693707 10.053661 7.990195 33 H 5.483051 7.204124 7.028732 11.452351 8.019247 34 H 2.498466 4.243903 3.233194 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724998 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667281 3.396724 40 H 3.755350 4.025094 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832547 6.940996 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468240 8.672357 8.596875 13.568333 9.808872 44 H 3.049304 4.665499 4.602091 9.545801 5.747066 45 H 2.623376 3.921560 3.446826 7.860616 4.308934 46 H 2.745622 4.789288 4.146997 8.477269 5.020549 47 H 2.700051 4.528893 4.396531 9.376496 5.559694 48 H 3.427317 5.715034 5.377689 10.154614 6.478365 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012207 9.055104 9.015263 7.911952 6.700145 27 C 8.711428 9.628445 9.393109 8.173875 7.079428 28 C 10.088310 11.010356 10.757911 9.520385 8.445686 29 C 10.817769 11.836894 11.713370 10.535965 9.383821 30 C 10.270438 11.383247 11.420366 10.341290 9.107791 31 C 8.912962 10.044803 10.136566 9.106816 7.846098 32 H 8.879358 9.442960 9.191010 8.330375 7.694231 33 H 8.970009 10.022684 10.224527 9.403393 8.276866 34 H 5.160757 6.037932 5.861528 4.729830 3.552033 35 H 6.797328 8.060484 8.379222 7.515488 6.143618 36 H 2.914976 4.237329 5.264311 5.280522 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296486 9.101427 8.733039 7.457216 6.460434 42 H 11.892847 12.903436 12.754389 11.557528 10.424628 43 H 10.976490 12.139628 12.262290 11.233648 9.970241 44 H 6.692589 7.867237 8.214272 7.467588 6.220800 45 H 5.283445 6.336373 6.570598 5.817214 4.652485 46 H 6.374905 7.348618 7.216863 6.058134 4.837757 47 H 6.758733 7.900336 8.039858 7.068860 5.767821 48 H 7.786846 8.873845 8.856182 7.736194 6.466012 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176857 5.176476 5.772236 6.334907 6.329209 33 H 3.348086 4.237519 4.660459 4.382067 3.515021 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235673 8.262807 9.533173 9.935403 9.105496 37 H 8.309244 9.146120 10.504768 11.118335 10.448036 38 H 10.029824 10.650181 12.032757 12.826669 12.324550 39 H 8.139302 8.219518 9.518561 10.628878 10.573978 40 H 5.883790 6.142748 7.490275 8.483708 8.304172 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616185 4.721980 5.487672 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902231 4.150439 0.000000 34 H 4.417800 5.331263 5.207680 0.000000 35 H 2.797025 7.017845 4.409611 3.507372 0.000000 36 H 7.756335 9.310306 8.046219 5.279229 5.197182 37 H 9.072886 9.301255 9.026196 5.700349 6.817865 38 H 10.971880 10.242532 10.818352 7.063408 8.931861 39 H 9.411346 8.364099 9.786824 4.994545 8.045864 40 H 7.099391 7.196656 7.761573 2.741937 5.591220 41 H 3.357700 5.078571 4.931274 3.150425 4.414837 42 H 3.376614 7.024970 5.155097 6.903201 5.941830 43 H 2.128704 7.013674 3.759008 6.533451 4.522017 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379845 3.252111 46 H 4.351663 7.432432 6.365634 2.576283 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200019 7.616002 5.753001 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279465 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293871 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843087 10.147189 7.398549 5.472330 42 H 10.990461 12.196749 13.897883 11.612024 9.505195 43 H 9.597249 11.068639 13.046756 11.520519 9.212914 44 H 5.528258 6.684892 8.665993 8.017181 5.814926 45 H 4.821015 5.454529 7.177346 6.353668 4.313656 46 H 5.806215 6.818422 8.372639 6.278756 3.955112 47 H 5.431120 6.955492 8.830806 7.476283 5.102219 48 H 6.719071 8.079678 9.865095 7.988533 5.618504 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440116 6.187557 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900835 48 H 3.322964 5.107477 4.707067 4.427743 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245646713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847375965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 0.000019 -0.000021 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2373 628. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 0.000001134 -0.000000223 2 9 0.000001264 0.000001514 0.000000502 3 9 0.000000538 0.000000456 0.000000245 4 8 -0.000000047 -0.000000125 -0.000000010 5 7 0.000001314 -0.000000280 0.000000772 6 7 0.000001084 -0.000000892 0.000000643 7 7 0.000002179 -0.000000557 0.000001196 8 7 -0.000000554 0.000000172 -0.000000506 9 7 -0.000002374 -0.000003026 -0.000001016 10 6 0.000001644 -0.000001002 0.000000964 11 6 0.000001832 -0.000000048 0.000001001 12 6 0.000000896 0.000000234 0.000000400 13 6 0.000000281 0.000000362 0.000000105 14 6 -0.000000075 0.000001009 -0.000000089 15 6 -0.000000610 0.000001221 -0.000000399 16 6 -0.000000344 0.000000709 -0.000000240 17 6 -0.000000819 0.000000556 -0.000000383 18 6 -0.000000794 -0.000000014 -0.000000397 19 6 -0.000001997 -0.000002617 -0.000000814 20 6 -0.000001095 -0.000000698 -0.000000442 21 6 -0.000001231 -0.000000898 -0.000000480 22 6 -0.000001519 -0.000001510 -0.000000704 23 6 -0.000001727 -0.000001930 -0.000000749 24 6 -0.000001614 -0.000001724 -0.000000678 25 6 -0.000001264 -0.000001107 -0.000000683 26 6 0.000000649 0.000000712 0.000000244 27 6 0.000000429 0.000000444 0.000000231 28 6 0.000000782 0.000000665 0.000000333 29 6 0.000001125 0.000001293 0.000000469 30 6 0.000001269 0.000001564 0.000000591 31 6 0.000001005 0.000001279 0.000000494 32 1 0.000001718 -0.000001585 0.000001068 33 1 0.000001971 0.000000522 0.000001022 34 1 -0.000000280 -0.000000292 -0.000000123 35 1 0.000000281 0.000001407 0.000000014 36 1 -0.000000728 0.000000526 -0.000000433 37 1 -0.000001017 -0.000000584 -0.000000506 38 1 -0.000001588 -0.000001675 -0.000000685 39 1 -0.000001811 -0.000002029 -0.000000805 40 1 -0.000001266 -0.000000916 -0.000000630 41 1 0.000000107 0.000000027 0.000000056 42 1 0.000001342 0.000001476 0.000000555 43 1 0.000001654 0.000001963 0.000000706 44 1 0.000001029 0.000000640 0.000000509 45 1 0.000000597 -0.000000136 0.000000354 46 1 -0.000000859 0.000000743 -0.000000537 47 1 -0.000000826 0.000001592 -0.000000603 48 1 -0.000000393 0.000001424 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003026 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000029 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -4.09D-11 DEPred=-6.67D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.18416629D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80085 0.19915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.881877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900806 8.090834 6.694009 2 9 0 -1.723566 11.016854 3.033708 3 9 0 2.311076 9.211218 -0.086314 4 8 0 1.182465 8.320945 4.470128 5 7 0 1.081541 11.278816 4.989411 6 7 0 2.355164 11.067789 5.378238 7 7 0 2.183469 13.004697 4.225257 8 7 0 -0.474357 7.323296 6.509529 9 7 0 3.564429 4.011039 12.041786 10 6 0 2.971858 12.129509 4.897507 11 6 0 1.001236 12.430683 4.301017 12 6 0 0.044784 10.309817 5.235368 13 6 0 0.064244 9.133171 4.230340 14 6 0 -1.252296 8.309448 4.388237 15 6 0 -1.246143 7.079336 3.480129 16 6 0 -1.420547 7.885673 5.816486 17 6 0 -2.169515 7.368993 8.064572 18 6 0 -0.874062 7.026973 7.792590 19 6 0 2.813725 4.524086 11.323214 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191077 6.311941 10.084730 22 6 0 0.701811 5.700171 10.942718 23 6 0 1.886973 5.155135 10.439307 24 6 0 2.163002 5.231924 9.071961 25 6 0 1.260688 5.843363 8.221582 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216688 9.193189 1.984999 28 6 0 1.305860 9.653684 0.684411 29 6 0 0.399076 10.549147 0.148835 30 6 0 -0.633363 11.001705 0.958260 31 6 0 -0.719154 10.539124 2.255745 32 1 0 4.028217 12.281030 5.043824 33 1 0 0.073650 12.798907 3.895195 34 1 0 1.028589 7.882513 5.322464 35 1 0 -2.084133 8.959731 4.117384 36 1 0 -2.727626 7.220847 8.972577 37 1 0 -1.093684 6.747400 10.489818 38 1 0 0.493870 5.647027 12.001421 39 1 0 3.079501 4.811016 8.684763 40 1 0 1.467177 5.898169 7.163159 41 1 0 1.944550 8.498195 2.371680 42 1 0 0.505967 10.884643 -0.871749 43 1 0 -1.366769 11.708208 0.598875 44 1 0 -0.910044 10.827570 5.197708 45 1 0 0.190142 9.913116 6.237514 46 1 0 -0.388031 6.452611 3.714419 47 1 0 -2.155324 6.497331 3.620380 48 1 0 -1.183275 7.378036 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831696 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378473 3.429581 5.616912 3.004803 0.000000 6 N 6.182130 4.704833 5.771493 3.121704 1.348271 7 N 7.489368 4.542712 5.744250 4.795779 2.185598 8 N 2.551627 5.223430 7.404595 2.810609 4.514169 9 N 9.329669 12.577353 13.255323 9.032113 10.426951 10 C 7.350272 5.172887 5.813048 4.229627 2.074951 11 C 6.307664 3.321074 5.597259 4.117207 1.344296 12 C 3.965857 2.911060 5.887554 2.415683 1.440250 13 C 3.993451 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824311 15 C 3.753673 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296268 17 C 1.712975 6.230196 9.481899 5.006197 5.942448 18 C 2.538971 6.267995 8.774574 4.116117 5.455306 19 C 8.173561 11.465555 12.345007 8.002621 9.420398 20 C 3.976235 7.543409 9.508923 4.793167 6.229238 21 C 4.690851 8.614037 10.868151 6.119352 7.228532 22 C 6.061819 9.833718 11.685749 6.999565 8.167456 23 C 6.750438 10.111312 11.288063 6.793363 8.237084 24 C 6.282529 9.221243 9.986526 5.628532 7.375749 25 C 4.970175 7.911057 9.025901 4.496436 6.326387 26 C 5.198975 2.365698 3.614112 2.345787 2.878111 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500254 4.068766 1.341734 4.015355 4.606995 29 C 7.731224 3.612043 2.345440 4.924647 4.942606 30 C 6.820064 2.344410 3.600930 4.776706 4.389518 31 C 5.518326 1.357313 4.053500 3.666056 3.355977 32 H 8.263910 6.222677 6.220179 4.910163 3.112923 33 H 6.232712 2.673548 5.807754 4.648889 2.126930 34 H 4.167095 4.757820 5.715339 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445146 7.119548 10.555264 6.063916 6.844157 37 H 4.413465 8.615019 11.380569 6.625222 7.451162 38 H 6.757562 10.685127 12.732598 8.021495 9.012807 39 H 7.105236 9.670382 9.842969 5.803576 7.712322 40 H 4.909904 7.309866 8.015193 3.633637 5.815948 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755122 4.498988 2.583733 5.963711 5.902530 43 H 7.251849 2.556108 4.497887 5.740971 5.045335 44 H 3.700240 2.319600 6.396021 3.345315 2.052662 45 H 3.617051 3.891644 6.706849 2.577473 2.053653 46 H 4.227974 4.804096 5.416702 2.555039 5.203605 47 H 3.541495 4.577848 6.407299 3.897239 5.934151 48 H 4.647010 3.727066 4.682896 3.259813 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827757 6.675347 0.000000 9 N 9.780742 11.995460 7.608464 0.000000 10 C 1.318584 1.356256 6.129821 10.830579 0.000000 11 C 2.202501 1.316399 5.756762 11.720916 2.080831 12 C 2.435731 3.585620 3.288207 9.919165 3.463119 13 C 3.210722 4.413599 2.959804 9.975281 4.228165 14 C 4.647828 5.820343 2.465272 10.012691 5.718015 15 C 5.699122 6.886752 3.135671 10.288733 6.730880 16 C 4.957209 6.459516 1.300712 8.866631 6.176398 17 C 6.431966 8.090115 2.300827 7.744173 7.689377 18 C 5.708343 7.603127 1.376160 6.844832 7.014876 19 C 8.852856 11.076957 6.466732 1.158931 9.957770 20 C 6.183375 8.269084 2.455417 5.378752 7.478784 21 C 7.159085 9.206784 3.726278 4.819548 8.411631 22 C 7.906221 10.033727 4.865293 3.500815 9.112304 23 C 7.796993 10.015885 5.071485 2.586650 8.973875 24 C 6.909257 9.160073 4.230314 3.503487 8.102900 25 C 6.047901 8.252687 2.851616 4.822716 7.313905 26 C 3.660005 4.168027 4.416992 11.331577 4.287129 27 C 4.040338 4.525596 5.179528 11.554460 4.492806 28 C 5.013257 4.953492 6.521647 12.881404 5.162891 29 C 5.607310 5.082420 7.185223 13.935875 5.627312 30 C 5.335904 4.756027 6.661273 13.759921 5.457768 31 C 4.413715 4.287569 5.338179 12.519249 4.809553 32 H 2.093536 2.144024 6.855698 10.843400 1.077154 33 H 3.225135 2.145373 6.092403 12.481151 3.138843 34 H 3.450926 5.364175 1.995168 8.158927 4.689761 35 H 5.073561 5.880970 3.315367 10.917508 6.018234 36 H 7.317991 8.950353 3.339809 7.701485 8.554840 37 H 7.529180 9.441304 4.069143 5.620880 8.761831 38 H 8.758746 10.837840 5.823077 3.479428 9.931194 39 H 7.113717 9.371577 4.865501 3.484929 8.241070 40 H 5.540706 7.723152 2.495551 5.635666 6.799032 41 H 3.976281 4.878667 4.934906 10.782835 4.541103 42 H 6.520384 5.769585 8.253938 14.945234 6.396454 43 H 6.091406 5.237912 7.413480 14.645933 6.122044 44 H 3.279005 3.905811 3.767046 10.645535 4.105402 45 H 2.599797 4.192899 2.687512 8.939234 3.800785 46 H 5.620790 7.057152 2.928853 9.535631 6.701920 47 H 6.657601 7.844540 3.443116 10.479375 7.722725 48 H 5.898795 6.796931 4.135820 11.232194 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059653 4.642839 4.775283 3.903996 4.685470 18 C 6.701336 4.261541 4.243361 3.657516 4.328800 19 C 10.728963 8.843279 8.894503 8.885686 9.193792 20 C 7.539323 5.241579 5.256564 4.914257 5.440710 21 C 8.503643 6.289273 6.503723 6.129132 6.732222 22 C 9.460531 7.365756 7.566241 7.320389 7.834977 23 C 9.560164 7.552840 7.595945 7.511335 7.870777 24 C 8.713997 6.707554 6.562454 6.562979 6.804688 25 C 7.670133 5.508640 5.308892 5.204921 5.503927 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986444 3.631132 2.524537 3.557025 3.573419 28 C 4.569942 4.767812 3.792909 4.697814 4.577775 29 C 4.598194 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126779 6.639809 7.571105 33 H 1.077356 2.827095 3.681037 4.707065 5.884525 34 H 4.661540 2.620546 1.920115 2.501498 3.035408 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929078 5.585224 5.825833 4.937391 5.690501 37 H 8.659657 6.449509 6.798070 6.300353 7.019200 38 H 10.274806 8.229385 8.528041 8.252161 8.814283 39 H 9.033036 7.165517 6.900339 7.033038 7.137554 40 H 7.147216 5.020181 4.586380 4.572745 4.724614 41 H 4.480698 3.884816 2.719074 3.784435 3.663652 42 H 5.421535 6.151422 5.412401 6.114782 6.040620 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841162 4.206709 46 H 6.165348 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277345 6.743691 27 C 4.831656 7.194113 6.541547 10.561880 7.379019 28 C 6.074319 8.471412 7.885295 11.906745 8.755039 29 C 6.521303 8.908980 8.511967 12.922795 9.527379 30 C 5.825090 8.127485 7.909772 12.699379 9.051039 31 C 4.495735 6.774640 6.558647 11.440320 7.717162 32 H 7.043096 8.465512 7.693710 10.053652 7.990195 33 H 5.483052 7.204128 7.028732 11.452342 8.019244 34 H 2.498467 4.243905 3.233195 7.104558 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284531 9.832547 6.940996 42 H 7.578770 9.968742 9.584199 13.946310 10.596233 43 H 6.468240 8.672359 8.596875 13.568330 9.808872 44 H 3.049304 4.665504 4.602091 9.545794 5.747064 45 H 2.623378 3.921566 3.446826 7.860609 4.308932 46 H 2.745622 4.789286 4.146998 8.477276 5.020552 47 H 2.700050 4.528889 4.396532 9.376502 5.559697 48 H 3.427316 5.715032 5.377690 10.154619 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055106 9.015261 7.911947 6.700139 27 C 8.711431 9.628448 9.393109 8.173871 7.079424 28 C 10.088314 11.010359 10.757911 9.520381 8.445682 29 C 10.817772 11.836897 11.713369 10.535960 9.383817 30 C 10.270441 11.383249 11.420365 10.341285 9.107786 31 C 8.912965 10.044805 10.136564 9.106810 7.846092 32 H 8.879370 9.442967 9.191004 8.330354 7.694213 33 H 8.970014 10.022685 10.224519 9.403378 8.276852 34 H 5.160762 6.037935 5.861527 4.729825 3.552026 35 H 6.797329 8.060485 8.379222 7.515487 6.143617 36 H 2.914975 4.237328 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296491 9.101431 8.733039 7.457212 6.460430 42 H 11.892851 12.903439 12.754389 11.557524 10.424624 43 H 10.976493 12.139630 12.262288 11.233642 9.970236 44 H 6.692593 7.867238 8.214267 7.467576 6.220788 45 H 5.283451 6.336375 6.570592 5.817200 4.652471 46 H 6.374907 7.348621 7.216869 6.058143 4.837765 47 H 6.758732 7.900337 8.039864 7.068870 5.767831 48 H 7.786847 8.873847 8.856187 7.736201 6.466018 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176855 5.176473 5.772232 6.334903 6.329205 33 H 3.348089 4.237522 4.660463 4.382070 3.515024 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235675 8.262808 9.533174 9.935405 9.105498 37 H 8.309252 9.146127 10.504775 11.118342 10.448043 38 H 10.029829 10.650186 12.032762 12.826674 12.324555 39 H 8.139293 8.219510 9.518554 10.628870 10.573969 40 H 5.883780 6.142739 7.490267 8.483700 8.304163 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125373 5.452863 46 H 3.359485 3.616184 4.721979 5.487672 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449095 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774526 0.000000 33 H 2.902233 4.150439 0.000000 34 H 4.417799 5.331262 5.207681 0.000000 35 H 2.797025 7.017845 4.409611 3.507372 0.000000 36 H 7.756336 9.310316 8.046223 5.279231 5.197182 37 H 9.072894 9.301279 9.026209 5.700357 6.817867 38 H 10.971885 10.242547 10.818359 7.063413 8.931862 39 H 9.411337 8.364066 9.786802 4.994535 8.045863 40 H 7.099381 7.196625 7.761552 2.741922 5.591218 41 H 3.357700 5.078569 4.931278 3.150425 4.414837 42 H 3.376614 7.024965 5.155100 6.903201 5.941830 43 H 2.128704 7.013670 3.759010 6.533450 4.522017 44 H 2.962227 5.150014 2.559368 3.528062 2.456503 45 H 4.131972 4.665055 3.718578 2.379844 3.252111 46 H 4.351662 7.432431 6.365635 2.576284 3.053653 47 H 4.501211 8.585659 6.689822 3.866927 2.513065 48 H 3.200019 7.616000 5.753003 3.671870 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843094 10.147195 7.398541 5.472321 42 H 10.990463 12.196756 13.897888 11.612017 9.505188 43 H 9.597251 11.068647 13.046760 11.520510 9.212905 44 H 5.528263 6.684904 8.665998 8.017165 5.814909 45 H 4.821022 5.454544 7.177353 6.353648 4.313633 46 H 5.806213 6.818421 8.372641 6.278767 3.955124 47 H 5.431115 6.955486 8.830804 7.476297 5.102234 48 H 6.719069 8.079677 9.865096 7.988541 5.618512 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440115 6.187556 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900835 48 H 3.322964 5.107477 4.707066 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246086053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847815303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3100 1489. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 0.000001181 -0.000000246 2 9 0.000001251 0.000001519 0.000000506 3 9 0.000000551 0.000000453 0.000000241 4 8 -0.000000046 -0.000000146 -0.000000006 5 7 0.000001213 -0.000000200 0.000000681 6 7 0.000001163 -0.000000928 0.000000744 7 7 0.000002069 -0.000000589 0.000001158 8 7 -0.000000579 0.000000062 -0.000000302 9 7 -0.000002335 -0.000003078 -0.000000981 10 6 0.000001687 -0.000000985 0.000000974 11 6 0.000001842 -0.000000030 0.000000985 12 6 0.000000837 0.000000195 0.000000419 13 6 0.000000312 0.000000428 0.000000119 14 6 -0.000000042 0.000000991 -0.000000107 15 6 -0.000000584 0.000001204 -0.000000420 16 6 -0.000000359 0.000000734 -0.000000219 17 6 -0.000000596 0.000000512 -0.000000404 18 6 -0.000000758 -0.000000031 -0.000000374 19 6 -0.000001897 -0.000002670 -0.000000712 20 6 -0.000001103 -0.000000668 -0.000000540 21 6 -0.000001213 -0.000000850 -0.000000648 22 6 -0.000001639 -0.000001426 -0.000000629 23 6 -0.000001781 -0.000001897 -0.000000799 24 6 -0.000001651 -0.000001705 -0.000000899 25 6 -0.000001406 -0.000001073 -0.000000623 26 6 0.000000605 0.000000734 0.000000237 27 6 0.000000425 0.000000456 0.000000233 28 6 0.000000715 0.000000729 0.000000305 29 6 0.000001125 0.000001277 0.000000496 30 6 0.000001300 0.000001529 0.000000603 31 6 0.000001062 0.000001253 0.000000450 32 1 0.000001729 -0.000001586 0.000001077 33 1 0.000002033 0.000000492 0.000001039 34 1 -0.000000287 -0.000000286 -0.000000128 35 1 0.000000260 0.000001418 0.000000009 36 1 -0.000000729 0.000000535 -0.000000448 37 1 -0.000000993 -0.000000566 -0.000000485 38 1 -0.000001560 -0.000001665 -0.000000652 39 1 -0.000001796 -0.000002077 -0.000000792 40 1 -0.000001269 -0.000000953 -0.000000578 41 1 0.000000125 0.000000021 0.000000062 42 1 0.000001339 0.000001465 0.000000580 43 1 0.000001652 0.000001956 0.000000700 44 1 0.000001066 0.000000625 0.000000516 45 1 0.000000601 -0.000000124 0.000000332 46 1 -0.000000870 0.000000753 -0.000000536 47 1 -0.000000843 0.000001584 -0.000000598 48 1 -0.000000393 0.000001424 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000037 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.59D-11 DEPred=-3.88D-12 R=-4.10D+00 Trust test=-4.10D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.10505948D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 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-0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.367715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900783 8.090878 6.694023 2 9 0 -1.723583 11.016831 3.033687 3 9 0 2.311106 9.211234 -0.086296 4 8 0 1.182476 8.320972 4.470143 5 7 0 1.081511 11.278840 4.989416 6 7 0 2.355129 11.067835 5.378271 7 7 0 2.183432 13.004722 4.225256 8 7 0 -0.474354 7.323284 6.509524 9 7 0 3.564408 4.010967 12.041763 10 6 0 2.971819 12.129557 4.897537 11 6 0 1.001205 12.430695 4.301001 12 6 0 0.044762 10.309831 5.235365 13 6 0 0.064244 9.133180 4.230342 14 6 0 -1.252285 8.309441 4.388234 15 6 0 -1.246108 7.079321 3.480137 16 6 0 -1.420539 7.885675 5.816486 17 6 0 -2.169492 7.369037 8.064586 18 6 0 -0.874050 7.026985 7.792593 19 6 0 2.813710 4.524030 11.323196 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191031 6.312009 10.084739 22 6 0 0.701850 5.700222 10.942723 23 6 0 1.886964 5.155098 10.439294 24 6 0 2.162954 5.231819 9.071936 25 6 0 1.260648 5.843276 8.221562 26 6 0 0.183187 9.635531 2.803988 27 6 0 1.216704 9.193201 1.985009 28 6 0 1.305878 9.653690 0.684419 29 6 0 0.399086 10.549137 0.148832 30 6 0 -0.633366 11.001685 0.958247 31 6 0 -0.719159 10.539111 2.255734 32 1 0 4.028173 12.281093 5.043873 33 1 0 0.073622 12.798901 3.895155 34 1 0 1.028595 7.882530 5.322474 35 1 0 -2.084130 8.959710 4.117370 36 1 0 -2.727597 7.220907 8.972598 37 1 0 -1.093599 6.747538 10.489838 38 1 0 0.493941 5.647131 12.001435 39 1 0 3.079417 4.810843 8.684725 40 1 0 1.467105 5.898030 7.163130 41 1 0 1.944574 8.498220 2.371700 42 1 0 0.505978 10.884629 -0.871753 43 1 0 -1.366780 11.708176 0.598853 44 1 0 -0.910072 10.827572 5.197694 45 1 0 0.190115 9.913135 6.237514 46 1 0 -0.387991 6.452608 3.714442 47 1 0 -2.155284 6.497307 3.620382 48 1 0 -1.183231 7.378013 2.435293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831673 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216189 4.777815 0.000000 5 N 5.378425 3.429588 5.616916 3.004800 0.000000 6 N 6.182078 4.704845 5.771517 3.121709 1.348271 7 N 7.489320 4.542721 5.744243 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514185 9 N 9.329667 12.577377 13.255314 9.032118 10.427001 10 C 7.350220 5.172900 5.813067 4.229626 2.074952 11 C 6.307620 3.321079 5.597245 4.117195 1.344296 12 C 3.965812 2.911061 5.887555 2.415681 1.440249 13 C 3.993433 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108102 2.962737 4.296262 17 C 1.712975 6.230183 9.481895 5.006185 5.942411 18 C 2.538971 6.267995 8.774569 4.116111 5.455299 19 C 8.173560 11.465577 12.344999 8.002626 9.420443 20 C 3.976234 7.543417 9.508916 4.793164 6.229249 21 C 4.690852 8.614024 10.868126 6.119325 7.228492 22 C 6.061820 9.833713 11.685725 6.999544 8.167435 23 C 6.750436 10.111330 11.288055 6.793366 8.237120 24 C 6.282526 9.221279 9.986536 5.628561 7.375836 25 C 4.970172 7.911091 9.025914 4.496469 6.326470 26 C 5.198962 2.365698 3.614112 2.345787 2.878115 27 C 6.351664 3.615334 2.342722 2.633980 3.659867 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731216 3.612043 2.345440 4.924648 4.942613 30 C 6.820052 2.344409 3.600930 4.776706 4.389526 31 C 5.518309 1.357313 4.053500 3.666056 3.355984 32 H 8.263857 6.222692 6.220208 4.910165 3.112924 33 H 6.232674 2.673546 5.807722 4.648873 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413012 35 H 2.839178 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119533 10.555259 6.063902 6.844112 37 H 4.413467 8.614983 11.380528 6.625174 7.451070 38 H 6.757564 10.685111 12.732563 8.021462 9.012758 39 H 7.105232 9.670436 9.842995 5.803627 7.712452 40 H 4.909898 7.309919 8.015226 3.633709 5.816084 41 H 6.505835 4.498556 2.585436 2.239570 3.915247 42 H 8.755115 4.498988 2.583733 5.963711 5.902537 43 H 7.251835 2.556107 4.497887 5.740971 5.045344 44 H 3.700193 2.319600 6.396021 3.345315 2.052662 45 H 3.616997 3.891644 6.706850 2.577472 2.053652 46 H 4.227997 4.804100 5.416711 2.555041 5.203606 47 H 3.541540 4.577847 6.407300 3.897241 5.934151 48 H 4.647036 3.727071 4.682895 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675361 0.000000 9 N 9.780790 11.995520 7.608463 0.000000 10 C 1.318584 1.356256 6.129834 10.830633 0.000000 11 C 2.202500 1.316399 5.756778 11.720973 2.080831 12 C 2.435732 3.585620 3.288225 9.919206 3.463119 13 C 3.210729 4.413595 2.959811 9.975294 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135652 10.288698 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431919 8.090077 2.300827 7.744171 7.689332 18 C 5.708328 7.603120 1.376160 6.844832 7.014862 19 C 8.852898 11.077010 6.466732 1.158931 9.957818 20 C 6.183378 8.269095 2.455416 5.378751 7.478788 21 C 7.159026 9.206739 3.726274 4.819549 8.411573 22 C 7.906183 10.033702 4.865289 3.500815 9.112265 23 C 7.797025 10.015926 5.071484 2.586650 8.973910 24 C 6.909354 9.160172 4.230316 3.503487 8.103003 25 C 6.047992 8.252776 2.851619 4.822717 7.313999 26 C 3.660022 4.168025 4.416995 11.331587 4.287141 27 C 4.040358 4.525589 5.179527 11.554461 4.492820 28 C 5.013281 4.953488 6.521646 12.881403 5.162910 29 C 5.607334 5.082423 7.185223 13.935880 5.627333 30 C 5.335925 4.756034 6.661276 13.759934 5.457789 31 C 4.413733 4.287574 5.338184 12.519264 4.809569 32 H 2.093536 2.144024 6.855709 10.843455 1.077154 33 H 3.225135 2.145373 6.092420 12.481209 3.138842 34 H 3.450938 5.364176 1.995169 8.158933 4.689768 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317933 8.950306 3.339809 7.701481 8.554782 37 H 7.529064 9.441201 4.069134 5.620882 8.761711 38 H 8.758673 10.837781 5.823072 3.479429 9.931117 39 H 7.113872 9.371729 4.865505 3.484928 8.241234 40 H 5.540865 7.723296 2.495559 5.635667 6.799191 41 H 3.976298 4.878656 4.934904 10.782830 4.541111 42 H 6.520409 5.769588 8.253937 14.945237 6.396478 43 H 6.091427 5.237923 7.413483 14.645949 6.122065 44 H 3.279004 3.905814 3.767066 10.645579 4.105402 45 H 2.599792 4.192900 2.687533 8.939281 3.800782 46 H 5.620797 7.057149 2.928826 9.535583 6.701924 47 H 6.657606 7.844538 3.443095 10.479332 7.722729 48 H 5.898805 6.796929 4.135802 11.232156 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059622 4.642809 4.775270 3.903996 4.685483 18 C 6.701334 4.261538 4.243358 3.657514 4.328793 19 C 10.729014 8.843317 8.894515 8.885682 9.193759 20 C 7.539337 5.241592 5.256566 4.914254 5.440692 21 C 8.503609 6.289246 6.503702 6.129124 6.732216 22 C 9.460515 7.365745 7.566227 7.320382 7.834963 23 C 9.560205 7.552871 7.595955 7.511331 7.870747 24 C 8.714086 6.707624 6.562487 6.562978 6.804645 25 C 7.670215 5.508708 5.308926 5.204922 5.503885 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986430 3.631132 2.524537 3.557026 3.573421 28 C 4.569929 4.767813 3.792909 4.697814 4.577778 29 C 4.598186 5.104472 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681025 4.707060 5.884515 34 H 4.661541 2.620554 1.920117 2.501494 3.035395 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929039 5.585189 5.825818 4.937392 5.690518 37 H 8.659571 6.449440 6.798027 6.300340 7.019206 38 H 10.274762 8.229352 8.528016 8.252153 8.814276 39 H 9.033169 7.165618 6.900390 7.033041 7.137499 40 H 7.147346 5.020291 4.586443 4.572749 4.724555 41 H 4.480681 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151423 5.412401 6.114782 6.040622 43 H 4.453683 5.044310 4.676126 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277354 6.743691 27 C 4.831655 7.194106 6.541542 10.561880 7.379015 28 C 6.074319 8.471405 7.885291 11.906744 8.755035 29 C 6.521301 8.908973 8.511963 12.922799 9.527377 30 C 5.825088 8.127476 7.909770 12.699390 9.051041 31 C 4.495733 6.774629 6.558645 11.440333 7.717165 32 H 7.043088 8.465462 7.693692 10.053698 7.990195 33 H 5.483049 7.204106 7.028735 11.452395 8.019264 34 H 2.498463 4.243892 3.233188 7.104563 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635704 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284525 9.832541 6.940989 42 H 7.578769 9.968736 9.584195 13.946312 10.596231 43 H 6.468238 8.672349 8.596873 13.568345 9.808875 44 H 3.049302 4.665477 4.602093 9.545835 5.747081 45 H 2.623369 3.921526 3.446821 7.860653 4.308947 46 H 2.745620 4.789295 4.146984 8.477230 5.020525 47 H 2.700053 4.528914 4.396528 9.376462 5.559679 48 H 3.427317 5.715044 5.377683 10.154583 6.478349 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055091 9.015267 7.911974 6.700167 27 C 8.711407 9.628428 9.393107 8.173890 7.079444 28 C 10.088290 11.010339 10.757908 9.520398 8.445699 29 C 10.817752 11.836880 11.713371 10.535981 9.383837 30 C 10.270423 11.383237 11.420373 10.341311 9.107812 31 C 8.912948 10.044794 10.136574 9.106840 7.846121 32 H 8.879301 9.442919 9.191037 8.330462 7.694309 33 H 8.969993 10.022681 10.224563 9.403462 8.276929 34 H 5.160736 6.037916 5.861530 4.729853 3.552059 35 H 6.797326 8.060483 8.379223 7.515492 6.143622 36 H 2.914982 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296464 9.101406 8.733033 7.457227 6.460447 42 H 11.892830 12.903422 12.754389 11.557542 10.424642 43 H 10.976477 12.139621 12.262299 11.233671 9.970262 44 H 6.692574 7.867234 8.214302 7.467643 6.220853 45 H 5.283420 6.336363 6.570629 5.817281 4.652552 46 H 6.374892 7.348598 7.216827 6.058085 4.837710 47 H 6.758738 7.900331 8.039829 7.068810 5.767773 48 H 7.786838 8.873831 8.856155 7.736158 6.465978 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176493 5.772259 6.334932 6.329231 33 H 3.348068 4.237495 4.660433 4.382043 3.515003 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235664 8.262800 9.533167 9.935397 9.105488 37 H 8.309211 9.146086 10.504735 11.118303 10.448005 38 H 10.029802 10.650154 12.032731 12.826647 12.324531 39 H 8.139338 8.219547 9.518587 10.628907 10.574013 40 H 5.883832 6.142784 7.490306 8.483740 8.304207 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324559 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331270 5.207678 0.000000 35 H 2.797024 7.017851 4.409610 3.507370 0.000000 36 H 7.756324 9.310252 8.046196 5.279217 5.197184 37 H 9.072855 9.301146 9.026142 5.700313 6.817859 38 H 10.971863 10.242457 10.818330 7.063384 8.931859 39 H 9.411384 8.364244 9.786922 4.994583 8.045871 40 H 7.099431 7.196792 7.761667 2.741997 5.591226 41 H 3.357700 5.078584 4.931250 3.150422 4.414837 42 H 3.376614 7.024998 5.155074 6.903200 5.941829 43 H 2.128704 7.013697 3.758996 6.533451 4.522015 44 H 2.962227 5.150014 2.559375 3.528069 2.456505 45 H 4.131973 4.665051 3.718584 2.379854 3.252109 46 H 4.351667 7.432438 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866916 2.513064 48 H 3.200022 7.616010 5.752991 3.671855 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843051 10.147160 7.398575 5.472365 42 H 10.990456 12.196718 13.897860 11.612051 9.505224 43 H 9.597240 11.068611 13.046740 11.520555 9.212949 44 H 5.528231 6.684845 8.665975 8.017258 5.815006 45 H 4.820977 5.454464 7.177317 6.353762 4.313761 46 H 5.806225 6.818421 8.372625 6.278696 3.955047 47 H 5.431147 6.955517 8.830811 7.476217 5.102146 48 H 6.719085 8.079680 9.865086 7.988487 5.618459 41 42 43 44 45 41 H 0.000000 42 H 4.276037 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440123 6.187562 4.648970 4.321498 47 H 4.729872 6.819838 6.074910 4.773852 4.900831 48 H 3.322961 5.107479 4.707070 4.427745 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245017952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846747173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000002 0.000021 -0.000025 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3471 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2403 2141. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 0.000001174 -0.000000257 2 9 0.000001266 0.000001521 0.000000500 3 9 0.000000612 0.000000433 0.000000209 4 8 -0.000000150 -0.000000165 -0.000000083 5 7 0.000001432 -0.000000128 0.000000508 6 7 0.000001124 -0.000000887 0.000000915 7 7 0.000001902 -0.000000392 0.000001320 8 7 -0.000000612 0.000000200 -0.000000295 9 7 -0.000002266 -0.000003151 -0.000000893 10 6 0.000001726 -0.000001326 0.000000807 11 6 0.000001839 0.000000062 0.000000939 12 6 0.000000708 0.000000121 0.000000467 13 6 0.000000450 0.000000413 0.000000079 14 6 -0.000000190 0.000000939 -0.000000094 15 6 -0.000000515 0.000001221 -0.000000454 16 6 -0.000000186 0.000000699 -0.000000345 17 6 -0.000000584 0.000000436 -0.000000409 18 6 -0.000000822 -0.000000047 -0.000000281 19 6 -0.000002206 -0.000002386 -0.000001034 20 6 -0.000001093 -0.000000673 -0.000000605 21 6 -0.000001172 -0.000000904 -0.000000567 22 6 -0.000001394 -0.000001583 -0.000000643 23 6 -0.000001778 -0.000001926 -0.000000806 24 6 -0.000001599 -0.000001757 -0.000000596 25 6 -0.000001380 -0.000001061 -0.000000543 26 6 0.000000519 0.000000812 0.000000297 27 6 0.000000421 0.000000502 0.000000164 28 6 0.000000669 0.000000700 0.000000434 29 6 0.000001096 0.000001304 0.000000492 30 6 0.000001337 0.000001539 0.000000535 31 6 0.000001123 0.000001147 0.000000524 32 1 0.000001725 -0.000001568 0.000001068 33 1 0.000002041 0.000000441 0.000001065 34 1 -0.000000272 -0.000000259 -0.000000078 35 1 0.000000286 0.000001428 0.000000015 36 1 -0.000000753 0.000000563 -0.000000443 37 1 -0.000001030 -0.000000594 -0.000000488 38 1 -0.000001581 -0.000001665 -0.000000749 39 1 -0.000001871 -0.000002008 -0.000000787 40 1 -0.000001256 -0.000000925 -0.000000606 41 1 0.000000129 -0.000000005 0.000000024 42 1 0.000001325 0.000001469 0.000000585 43 1 0.000001659 0.000001958 0.000000699 44 1 0.000001104 0.000000616 0.000000515 45 1 0.000000596 -0.000000070 0.000000338 46 1 -0.000000883 0.000000756 -0.000000530 47 1 -0.000000860 0.000001576 -0.000000599 48 1 -0.000000427 0.000001450 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003151 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000042 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -5.14D-11 DEPred=-2.37D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.58043023D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 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2.09740 A77 2.12196 0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 -0.00000 -0.00000 -3.11531 D5 1.20136 -0.00000 0.00000 -0.00002 -0.00002 1.20134 D6 -0.89671 -0.00000 0.00000 -0.00002 -0.00002 -0.89673 D7 -2.97701 -0.00000 0.00000 -0.00002 -0.00002 -2.97703 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00843 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.380354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090837 6.694008 2 9 0 -1.723569 11.016848 3.033707 3 9 0 2.311083 9.211229 -0.086311 4 8 0 1.182468 8.320946 4.470128 5 7 0 1.081535 11.278818 4.989413 6 7 0 2.355158 11.067795 5.378239 7 7 0 2.183456 13.004704 4.225263 8 7 0 -0.474356 7.323291 6.509526 9 7 0 3.564423 4.011029 12.041786 10 6 0 2.971849 12.129518 4.897510 11 6 0 1.001225 12.430687 4.301021 12 6 0 0.044781 10.309815 5.235368 13 6 0 0.064245 9.133169 4.230339 14 6 0 -1.252293 8.309444 4.388234 15 6 0 -1.246135 7.079331 3.480126 16 6 0 -1.420545 7.885669 5.816483 17 6 0 -2.169511 7.368998 8.064572 18 6 0 -0.874059 7.026973 7.792589 19 6 0 2.813721 4.524079 11.323214 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191062 6.311968 10.084733 22 6 0 0.701824 5.700196 10.942722 23 6 0 1.886970 5.155130 10.439307 24 6 0 2.162987 5.231893 9.071956 25 6 0 1.260675 5.843334 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216692 9.193193 1.985000 28 6 0 1.305865 9.653690 0.684412 29 6 0 0.399079 10.549151 0.148837 30 6 0 -0.633363 11.001705 0.958260 31 6 0 -0.719154 10.539122 2.255744 32 1 0 4.028207 12.281042 5.043827 33 1 0 0.073638 12.798908 3.895201 34 1 0 1.028593 7.882514 5.322464 35 1 0 -2.084132 8.959724 4.117379 36 1 0 -2.727621 7.220853 8.972578 37 1 0 -1.093657 6.747451 10.489823 38 1 0 0.493893 5.647073 12.001428 39 1 0 3.079474 4.810962 8.684755 40 1 0 1.467153 5.898120 7.163151 41 1 0 1.944556 8.498201 2.371681 42 1 0 0.505970 10.884649 -0.871747 43 1 0 -1.366771 11.708206 0.598875 44 1 0 -0.910048 10.827565 5.197708 45 1 0 0.190140 9.913114 6.237514 46 1 0 -0.388023 6.452608 3.714419 47 1 0 -2.155315 6.497325 3.620375 48 1 0 -1.183265 7.378031 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831689 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655285 4.216188 4.777814 0.000000 5 N 5.378464 3.429580 5.616911 3.004805 0.000000 6 N 6.182123 4.704832 5.771490 3.121705 1.348271 7 N 7.489357 4.542711 5.744250 4.795782 2.185598 8 N 2.551627 5.223430 7.404596 2.810610 4.514171 9 N 9.329668 12.577355 13.255327 9.032115 10.426959 10 C 7.350264 5.172885 5.813046 4.229629 2.074951 11 C 6.307653 3.321073 5.597260 4.117209 1.344296 12 C 3.965848 2.911060 5.887553 2.415683 1.440250 13 C 3.993447 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436165 3.824311 15 C 3.753678 3.991400 5.469759 2.901693 5.033059 16 C 1.733004 4.199994 7.108104 2.962738 4.296267 17 C 1.712975 6.230191 9.481900 5.006195 5.942440 18 C 2.538971 6.267992 8.774575 4.116117 5.455303 19 C 8.173560 11.465556 12.345010 8.002623 9.420404 20 C 3.976234 7.543408 9.508925 4.793167 6.229237 21 C 4.690851 8.614026 10.868145 6.119344 7.228513 22 C 6.061819 9.833709 11.685745 6.999559 8.167441 23 C 6.750437 10.111313 11.288066 6.793365 8.237088 24 C 6.282528 9.221252 9.986536 5.628543 7.375772 25 C 4.970174 7.911066 9.025912 4.496449 6.326410 26 C 5.198972 2.365698 3.614112 2.345787 2.878110 27 C 6.351669 3.615334 2.342722 2.633979 3.659863 28 C 7.500252 4.068765 1.341734 4.015355 4.606994 29 C 7.731221 3.612043 2.345440 4.924647 4.942605 30 C 6.820060 2.344409 3.600930 4.776706 4.389517 31 C 5.518321 1.357313 4.053500 3.666055 3.355976 32 H 8.263902 6.222676 6.220175 4.910165 3.112923 33 H 6.232700 2.673548 5.807757 4.648891 2.126930 34 H 4.167094 4.757821 5.715340 0.970761 3.413006 35 H 2.839177 2.352894 6.087050 3.347109 4.019960 36 H 2.445147 7.119542 10.555264 6.063914 6.844147 37 H 4.413465 8.614999 11.380556 6.625206 7.451125 38 H 6.757562 10.685114 12.732589 8.021485 9.012782 39 H 7.105234 9.670398 9.842986 5.803594 7.712359 40 H 4.909902 7.309884 8.015211 3.633663 5.815991 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498987 2.583733 5.963711 5.902528 43 H 7.251844 2.556107 4.497887 5.740971 5.045334 44 H 3.700228 2.319600 6.396021 3.345315 2.052662 45 H 3.617043 3.891644 6.706848 2.577473 2.053653 46 H 4.227978 4.804097 5.416707 2.555039 5.203606 47 H 3.541503 4.577847 6.407302 3.897239 5.934151 48 H 4.647014 3.727067 4.682898 3.259811 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675349 0.000000 9 N 9.780752 11.995470 7.608463 0.000000 10 C 1.318584 1.356256 6.129824 10.830591 0.000000 11 C 2.202501 1.316399 5.756763 11.720924 2.080831 12 C 2.435731 3.585620 3.288207 9.919169 3.463119 13 C 3.210722 4.413600 2.959805 9.975283 4.228165 14 C 4.647829 5.820344 2.465272 10.012691 5.718015 15 C 5.699122 6.886753 3.135670 10.288730 6.730881 16 C 4.957208 6.459514 1.300712 8.866631 6.176398 17 C 6.431960 8.090105 2.300827 7.744171 7.689370 18 C 5.708342 7.603123 1.376160 6.844832 7.014874 19 C 8.852865 11.076965 6.466732 1.158931 9.957780 20 C 6.183376 8.269084 2.455417 5.378752 7.478785 21 C 7.159065 9.206761 3.726276 4.819548 8.411610 22 C 7.906206 10.033710 4.865291 3.500815 9.112288 23 C 7.797000 10.015891 5.071485 2.586650 8.973882 24 C 6.909285 9.160101 4.230315 3.503487 8.102931 25 C 6.047930 8.252714 2.851618 4.822717 7.313935 26 C 3.660004 4.168027 4.416992 11.331580 4.287128 27 C 4.040335 4.525597 5.179529 11.554463 4.492805 28 C 5.013255 4.953492 6.521648 12.881407 5.162889 29 C 5.607307 5.082420 7.185223 13.935878 5.627309 30 C 5.335901 4.756026 6.661273 13.759924 5.457766 31 C 4.413713 4.287568 5.338179 12.519251 4.809551 32 H 2.093536 2.144024 6.855701 10.843415 1.077154 33 H 3.225135 2.145373 6.092403 12.481156 3.138843 34 H 3.450927 5.364177 1.995170 8.158929 4.689763 35 H 5.073561 5.880970 3.315367 10.917508 6.018233 36 H 7.317983 8.950342 3.339809 7.701483 8.554830 37 H 7.529142 9.441261 4.069138 5.620881 8.761789 38 H 8.758719 10.837810 5.823075 3.479428 9.931164 39 H 7.113764 9.371624 4.865503 3.484929 8.241121 40 H 5.540758 7.723200 2.495555 5.635666 6.799085 41 H 3.976279 4.878669 4.934908 10.782839 4.541102 42 H 6.520381 5.769584 8.253938 14.945238 6.396451 43 H 6.091404 5.237911 7.413480 14.645935 6.122041 44 H 3.279005 3.905811 3.767045 10.645537 4.105402 45 H 2.599797 4.192899 2.687513 8.939238 3.800785 46 H 5.620791 7.057155 2.928851 9.535627 6.701922 47 H 6.657601 7.844541 3.443115 10.479372 7.722725 48 H 5.898794 6.796932 4.135818 11.232191 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477734 17 C 7.059644 4.642832 4.775280 3.903996 4.685474 18 C 6.701332 4.261537 4.243360 3.657516 4.328801 19 C 10.728969 8.843282 8.894504 8.885685 9.193790 20 C 7.539321 5.241577 5.256563 4.914257 5.440710 21 C 8.503622 6.289257 6.503714 6.129129 6.732225 22 C 9.460514 7.365744 7.566234 7.320387 7.834979 23 C 9.560168 7.552842 7.595946 7.511335 7.870774 24 C 8.714020 6.707570 6.562464 6.562980 6.804682 25 C 7.670156 5.508657 5.308902 5.204923 5.503921 26 C 3.274631 2.526941 1.516902 2.515737 3.005706 27 C 3.986445 3.631131 2.524537 3.557026 3.573421 28 C 4.569943 4.767812 3.792909 4.697815 4.577777 29 C 4.598195 5.104470 4.333103 5.071075 5.083687 30 C 3.985965 4.385458 3.832046 4.404096 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126779 6.639810 7.571106 33 H 1.077356 2.827095 3.681039 4.707065 5.884526 34 H 4.661542 2.620546 1.920116 2.501499 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929066 5.585216 5.825830 4.937391 5.690505 37 H 8.659617 6.449479 6.798053 6.300347 7.019205 38 H 10.274778 8.229364 8.528030 8.252158 8.814286 39 H 9.033075 7.165544 6.900356 7.033042 7.137545 40 H 7.147258 5.020214 4.586402 4.572749 4.724602 41 H 4.480700 3.884816 2.719075 3.784437 3.663653 42 H 5.421535 6.151421 5.412401 6.114782 6.040622 43 H 4.453681 5.044308 4.676125 5.091554 5.453682 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206709 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934833 3.752698 2.447982 2.416780 25 C 4.140598 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192422 5.727868 10.277347 6.743691 27 C 4.831657 7.194112 6.541547 10.561883 7.379020 28 C 6.074320 8.471411 7.885295 11.906748 8.755040 29 C 6.521302 8.908978 8.511966 12.922798 9.527379 30 C 5.825089 8.127482 7.909771 12.699381 9.051038 31 C 4.495734 6.774636 6.558645 11.440321 7.717161 32 H 7.043096 8.465506 7.693708 10.053664 7.990197 33 H 5.483049 7.204116 7.028726 11.452346 8.019241 34 H 2.498468 4.243904 3.233195 7.104560 3.827134 35 H 2.116813 4.256527 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720556 4.572256 2.154459 38 H 6.850542 5.055451 4.635703 2.665087 3.396883 39 H 6.158813 5.871968 4.619209 2.667281 3.396724 40 H 3.755352 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114046 6.284532 9.832550 6.940998 42 H 7.578770 9.968740 9.584198 13.946313 10.596234 43 H 6.468239 8.672355 8.596873 13.568332 9.808871 44 H 3.049301 4.665494 4.602086 9.545796 5.747061 45 H 2.623376 3.921558 3.446822 7.860612 4.308930 46 H 2.745622 4.789290 4.146999 8.477272 5.020551 47 H 2.700052 4.528895 4.396534 9.376499 5.559697 48 H 3.427317 5.715035 5.377690 10.154616 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012202 9.055100 9.015262 7.911957 6.700150 27 C 8.711424 9.628443 9.393111 8.173881 7.079434 28 C 10.088307 11.010354 10.757913 9.520391 8.445692 29 C 10.817765 11.836891 11.713371 10.535970 9.383827 30 C 10.270432 11.383242 11.420366 10.341294 9.107796 31 C 8.912956 10.044798 10.136564 9.106819 7.846101 32 H 8.879348 9.442951 9.191013 8.330389 7.694246 33 H 8.969993 10.022669 10.224521 9.403398 8.276872 34 H 5.160754 6.037929 5.861528 4.729835 3.552038 35 H 6.797326 8.060482 8.379221 7.515489 6.143619 36 H 2.914978 4.237330 5.264310 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296485 9.101426 8.733042 7.457223 6.460441 42 H 11.892843 12.903433 12.754390 11.557534 10.424633 43 H 10.976483 12.139622 12.262289 11.233651 9.970245 44 H 6.692576 7.867225 8.214267 7.467589 6.220802 45 H 5.283433 6.336361 6.570594 5.817217 4.652490 46 H 6.374910 7.348622 7.216866 6.058135 4.837757 47 H 6.758740 7.900343 8.039862 7.068860 5.767820 48 H 7.786849 8.873848 8.856184 7.736195 6.466012 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176854 5.176471 5.772228 6.334899 6.329202 33 H 3.348091 4.237525 4.660466 4.382073 3.515026 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235672 8.262807 9.533173 9.935403 9.105495 37 H 8.309235 9.146113 10.504761 11.118326 10.448025 38 H 10.029817 10.650176 12.032752 12.826663 12.324542 39 H 8.139310 8.219527 9.518571 10.628887 10.573986 40 H 5.883800 6.142759 7.490286 8.483719 8.304181 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799993 4.217542 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902235 4.150439 0.000000 34 H 4.417800 5.331264 5.207682 0.000000 35 H 2.797024 7.017844 4.409610 3.507373 0.000000 36 H 7.756333 9.310307 8.046210 5.279230 5.197182 37 H 9.072875 9.301236 9.026170 5.700343 6.817861 38 H 10.971872 10.242516 10.818331 7.063403 8.931859 39 H 9.411353 8.364123 9.786837 4.994552 8.045867 40 H 7.099400 7.196682 7.761589 2.741949 5.591223 41 H 3.357700 5.078568 4.931281 3.150425 4.414838 42 H 3.376614 7.024961 5.155103 6.903202 5.941830 43 H 2.128704 7.013667 3.759012 6.533451 4.522016 44 H 2.962227 5.150014 2.559367 3.528062 2.456503 45 H 4.131972 4.665055 3.718577 2.379844 3.252112 46 H 4.351664 7.432433 6.365637 2.576284 3.053653 47 H 4.501211 8.585660 6.689822 3.866927 2.513065 48 H 3.200020 7.615999 5.753005 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279470 0.000000 38 H 4.693493 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187350 8.843082 10.147186 7.398559 5.472342 42 H 10.990461 12.196741 13.897877 11.612034 9.505205 43 H 9.597246 11.068628 13.046748 11.520526 9.212923 44 H 5.528253 6.684872 8.665977 8.017187 5.814936 45 H 4.821013 5.454511 7.177331 6.353676 4.313669 46 H 5.806217 6.818427 8.372645 6.278756 3.955109 47 H 5.431123 6.955501 8.830814 7.476281 5.102214 48 H 6.719072 8.079681 9.865099 7.988533 5.618503 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118871 1.768567 0.000000 46 H 3.380580 6.440119 6.187558 4.648968 4.321503 47 H 4.729872 6.819840 6.074911 4.773850 4.900836 48 H 3.322965 5.107479 4.707068 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246725201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848454448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000012 -0.000017 0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 0.000001206 -0.000000261 2 9 0.000001175 0.000001546 0.000000569 3 9 0.000000519 0.000000458 0.000000270 4 8 -0.000000001 -0.000000153 0.000000028 5 7 0.000001146 -0.000000223 0.000000750 6 7 0.000001208 -0.000000888 0.000000625 7 7 0.000002168 -0.000000546 0.000001023 8 7 -0.000000655 0.000000061 -0.000000312 9 7 -0.000002392 -0.000003031 -0.000001045 10 6 0.000001678 -0.000001002 0.000001156 11 6 0.000001756 -0.000000139 0.000001009 12 6 0.000000820 0.000000182 0.000000435 13 6 0.000000270 0.000000533 0.000000209 14 6 0.000000033 0.000000978 -0.000000112 15 6 -0.000000581 0.000001170 -0.000000423 16 6 -0.000000300 0.000000707 -0.000000127 17 6 -0.000000544 0.000000521 -0.000000358 18 6 -0.000000744 -0.000000013 -0.000000501 19 6 -0.000001783 -0.000002781 -0.000000592 20 6 -0.000001120 -0.000000652 -0.000000608 21 6 -0.000001195 -0.000000868 -0.000000572 22 6 -0.000001668 -0.000001407 -0.000000616 23 6 -0.000001809 -0.000001862 -0.000000800 24 6 -0.000001686 -0.000001676 -0.000000975 25 6 -0.000001345 -0.000001114 -0.000000637 26 6 0.000000637 0.000000658 0.000000291 27 6 0.000000473 0.000000421 0.000000201 28 6 0.000000643 0.000000816 0.000000221 29 6 0.000001187 0.000001212 0.000000527 30 6 0.000001340 0.000001512 0.000000561 31 6 0.000001093 0.000001293 0.000000354 32 1 0.000001743 -0.000001572 0.000001071 33 1 0.000002031 0.000000524 0.000001009 34 1 -0.000000293 -0.000000282 -0.000000176 35 1 0.000000222 0.000001436 -0.000000002 36 1 -0.000000753 0.000000532 -0.000000429 37 1 -0.000001017 -0.000000550 -0.000000479 38 1 -0.000001561 -0.000001665 -0.000000655 39 1 -0.000001783 -0.000002083 -0.000000788 40 1 -0.000001274 -0.000000954 -0.000000561 41 1 0.000000125 0.000000029 0.000000084 42 1 0.000001333 0.000001457 0.000000613 43 1 0.000001636 0.000001961 0.000000711 44 1 0.000001092 0.000000625 0.000000515 45 1 0.000000601 -0.000000137 0.000000284 46 1 -0.000000882 0.000000768 -0.000000540 47 1 -0.000000852 0.000001577 -0.000000594 48 1 -0.000000386 0.000001415 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003031 RMS 0.000001038 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 0.000000053 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.14D-11 DEPred=-1.38D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.80926514D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35648 0.64352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 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-0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.568531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090862 6.694017 2 9 0 -1.723578 11.016837 3.033694 3 9 0 2.311098 9.211233 -0.086302 4 8 0 1.182473 8.320962 4.470137 5 7 0 1.081519 11.278832 4.989415 6 7 0 2.355139 11.067820 5.378260 7 7 0 2.183440 13.004716 4.225259 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564413 4.010989 12.041772 10 6 0 2.971829 12.129543 4.897528 11 6 0 1.001211 12.430692 4.301009 12 6 0 0.044769 10.309825 5.235366 13 6 0 0.064245 9.133176 4.230341 14 6 0 -1.252288 8.309441 4.388234 15 6 0 -1.246117 7.079324 3.480132 16 6 0 -1.420541 7.885672 5.816485 17 6 0 -2.169499 7.369023 8.064581 18 6 0 -0.874053 7.026981 7.792591 19 6 0 2.813713 4.524047 11.323203 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191041 6.311996 10.084738 22 6 0 0.701842 5.700215 10.942723 23 6 0 1.886966 5.155109 10.439299 24 6 0 2.162965 5.231843 9.071943 25 6 0 1.260657 5.843295 8.221568 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216700 9.193199 1.985006 28 6 0 1.305873 9.653691 0.684416 29 6 0 0.399083 10.549142 0.148833 30 6 0 -0.633366 11.001692 0.958252 31 6 0 -0.719157 10.539114 2.255737 32 1 0 4.028185 12.281075 5.043856 33 1 0 0.073627 12.798904 3.895172 34 1 0 1.028595 7.882525 5.322470 35 1 0 -2.084130 8.959715 4.117374 36 1 0 -2.727606 7.220887 8.972590 37 1 0 -1.093618 6.747511 10.489833 38 1 0 0.493926 5.647114 12.001433 39 1 0 3.079435 4.810882 8.684736 40 1 0 1.467121 5.898059 7.163138 41 1 0 1.944568 8.498214 2.371693 42 1 0 0.505975 10.884636 -0.871751 43 1 0 -1.366777 11.708186 0.598861 44 1 0 -0.910063 10.827569 5.197699 45 1 0 0.190124 9.913127 6.237514 46 1 0 -0.388002 6.452608 3.714432 47 1 0 -2.155295 6.497313 3.620379 48 1 0 -1.183244 7.378020 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831678 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378439 3.429585 5.616914 3.004802 0.000000 6 N 6.182094 4.704841 5.771506 3.121708 1.348271 7 N 7.489333 4.542718 5.744246 4.795774 2.185598 8 N 2.551627 5.223435 7.404594 2.810611 4.514179 9 N 9.329667 12.577369 13.255320 9.032118 10.426987 10 C 7.350236 5.172895 5.813059 4.229627 2.074952 11 C 6.307632 3.321077 5.597251 4.117200 1.344296 12 C 3.965825 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753692 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230186 9.481897 5.006189 5.942421 18 C 2.538971 6.267994 8.774571 4.116113 5.455300 19 C 8.173560 11.465570 12.345004 8.002626 9.420429 20 C 3.976234 7.543413 9.508920 4.793165 6.229245 21 C 4.690852 8.614024 10.868133 6.119332 7.228498 22 C 6.061819 9.833711 11.685733 6.999550 8.167436 23 C 6.750436 10.111324 11.288060 6.793366 8.237109 24 C 6.282526 9.221270 9.986538 5.628556 7.375815 25 C 4.970172 7.911083 9.025914 4.496463 6.326450 26 C 5.198965 2.365698 3.614112 2.345787 2.878113 27 C 6.351666 3.615334 2.342722 2.633979 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606998 29 C 7.731218 3.612043 2.345440 4.924647 4.942610 30 C 6.820054 2.344409 3.600930 4.776706 4.389523 31 C 5.518313 1.357313 4.053500 3.666055 3.355981 32 H 8.263873 6.222687 6.220196 4.910165 3.112923 33 H 6.232683 2.673547 5.807735 4.648880 2.126930 34 H 4.167087 4.757822 5.715338 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119536 10.555261 6.063907 6.844124 37 H 4.413466 8.614987 11.380538 6.625185 7.451087 38 H 6.757564 10.685111 12.732572 8.021470 9.012764 39 H 7.105232 9.670424 9.842994 5.803617 7.712422 40 H 4.909899 7.309908 8.015223 3.633695 5.816054 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498987 2.583733 5.963711 5.902534 43 H 7.251838 2.556107 4.497887 5.740971 5.045341 44 H 3.700206 2.319600 6.396021 3.345315 2.052662 45 H 3.617014 3.891644 6.706850 2.577473 2.053652 46 H 4.227990 4.804098 5.416709 2.555040 5.203606 47 H 3.541526 4.577846 6.407301 3.897240 5.934151 48 H 4.647027 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675356 0.000000 9 N 9.780778 11.995503 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830619 0.000000 11 C 2.202501 1.316399 5.756772 11.720956 2.080831 12 C 2.435732 3.585620 3.288218 9.919193 3.463119 13 C 3.210726 4.413597 2.959809 9.975291 4.228168 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699126 6.886752 3.135659 10.288710 6.730883 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431934 8.090087 2.300827 7.744171 7.689345 18 C 5.708333 7.603121 1.376160 6.844831 7.014866 19 C 8.852887 11.076994 6.466732 1.158931 9.957805 20 C 6.183377 8.269090 2.455416 5.378751 7.478787 21 C 7.159038 9.206745 3.726274 4.819549 8.411584 22 C 7.906190 10.033703 4.865290 3.500815 9.112272 23 C 7.797016 10.015913 5.071484 2.586650 8.973900 24 C 6.909331 9.160149 4.230316 3.503487 8.102979 25 C 6.047972 8.252755 2.851619 4.822716 7.313978 26 C 3.660015 4.168026 4.416994 11.331585 4.287136 27 C 4.040349 4.525593 5.179528 11.554463 4.492814 28 C 5.013271 4.953490 6.521647 12.881406 5.162902 29 C 5.607324 5.082423 7.185223 13.935880 5.627325 30 C 5.335917 4.756032 6.661275 13.759931 5.457781 31 C 4.413726 4.287573 5.338182 12.519260 4.809563 32 H 2.093536 2.144024 6.855706 10.843442 1.077154 33 H 3.225135 2.145373 6.092414 12.481191 3.138843 34 H 3.450933 5.364176 1.995170 8.158932 4.689765 35 H 5.073564 5.880972 3.315368 10.917510 6.018237 36 H 7.317951 8.950319 3.339809 7.701482 8.554800 37 H 7.529089 9.441219 4.069135 5.620882 8.761735 38 H 8.758687 10.837788 5.823073 3.479429 9.931131 39 H 7.113837 9.371695 4.865505 3.484928 8.241197 40 H 5.540830 7.723265 2.495558 5.635667 6.799157 41 H 3.976291 4.878661 4.934906 10.782835 4.541108 42 H 6.520399 5.769588 8.253938 14.945238 6.396468 43 H 6.091419 5.237920 7.413482 14.645945 6.122057 44 H 3.279004 3.905813 3.767058 10.645564 4.105402 45 H 2.599794 4.192899 2.687526 8.939266 3.800783 46 H 5.620795 7.057151 2.928836 9.535600 6.701923 47 H 6.657604 7.844539 3.443103 10.479347 7.722728 48 H 5.898801 6.796930 4.135808 11.232170 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059630 4.642817 4.775274 3.903996 4.685480 18 C 6.701333 4.261537 4.243358 3.657515 4.328796 19 C 10.728998 8.843305 8.894512 8.885683 9.193771 20 C 7.539331 5.241586 5.256565 4.914255 5.440699 21 C 8.503612 6.289248 6.503705 6.129126 6.732220 22 C 9.460513 7.365744 7.566229 7.320383 7.834970 23 C 9.560192 7.552861 7.595952 7.511332 7.870757 24 C 8.714064 6.707606 6.562480 6.562979 6.804659 25 C 7.670196 5.508691 5.308918 5.204923 5.503898 26 C 3.274625 2.526941 1.516902 2.515738 3.005706 27 C 3.986436 3.631132 2.524537 3.557026 3.573421 28 C 4.569934 4.767813 3.792909 4.697814 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404095 4.703224 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827095 3.681030 4.707062 5.884520 34 H 4.661541 2.620551 1.920116 2.501496 3.035401 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929049 5.585199 5.825822 4.937392 5.690513 37 H 8.659584 6.449452 6.798035 6.300342 7.019207 38 H 10.274765 8.229355 8.528020 8.252154 8.814281 39 H 9.033138 7.165594 6.900379 7.033042 7.137516 40 H 7.147318 5.020266 4.586430 4.572750 4.724572 41 H 4.480688 3.884816 2.719074 3.784437 3.663654 42 H 5.421531 6.151422 5.412401 6.114782 6.040622 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165345 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277352 6.743691 27 C 4.831656 7.194108 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885293 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922799 9.527378 30 C 5.825088 8.127478 7.909770 12.699388 9.051040 31 C 4.495733 6.774631 6.558645 11.440329 7.717163 32 H 7.043091 8.465478 7.693698 10.053687 7.990195 33 H 5.483049 7.204109 7.028732 11.452378 8.019255 34 H 2.498465 4.243897 3.233191 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025088 2.674280 4.583379 2.142896 41 H 4.854457 7.114042 6.284528 9.832546 6.940993 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672351 8.596873 13.568341 9.808873 44 H 3.049301 4.665483 4.602090 9.545821 5.747073 45 H 2.623371 3.921538 3.446821 7.860638 4.308941 46 H 2.745621 4.789294 4.146991 8.477247 5.020536 47 H 2.700053 4.528907 4.396531 9.376476 5.559686 48 H 3.427317 5.715041 5.377686 10.154596 6.478356 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055094 9.015266 7.911969 6.700162 27 C 8.711413 9.628433 9.393109 8.173888 7.079442 28 C 10.088296 11.010345 10.757911 9.520397 8.445698 29 C 10.817756 11.836884 11.713371 10.535978 9.383835 30 C 10.270426 11.383238 11.420370 10.341306 9.107807 31 C 8.912950 10.044795 10.136571 9.106834 7.846115 32 H 8.879316 9.442929 9.191028 8.330438 7.694289 33 H 8.969991 10.022675 10.224548 9.403441 8.276910 34 H 5.160742 6.037921 5.861530 4.729847 3.552053 35 H 6.797325 8.060482 8.379223 7.515491 6.143622 36 H 2.914981 4.237331 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101414 8.733037 7.457227 6.460447 42 H 11.892834 12.903426 12.754390 11.557541 10.424640 43 H 10.976478 12.139621 12.262295 11.233665 9.970257 44 H 6.692573 7.867230 8.214289 7.467625 6.220836 45 H 5.283423 6.336362 6.570617 5.817260 4.652531 46 H 6.374900 7.348608 7.216842 6.058104 4.837728 47 H 6.758739 7.900336 8.039841 7.068828 5.767790 48 H 7.786843 8.873838 8.856166 7.736172 6.465991 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176865 5.176485 5.772248 6.334921 6.329221 33 H 3.348077 4.237506 4.660445 4.382054 3.515012 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235667 8.262802 9.533169 9.935399 9.105490 37 H 8.309218 9.146095 10.504744 11.118311 10.448011 38 H 10.029807 10.650162 12.032738 12.826652 12.324535 39 H 8.139330 8.219542 9.518584 10.628902 10.574005 40 H 5.883823 6.142777 7.490301 8.483734 8.304199 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125374 5.452863 46 H 3.359489 3.616190 4.721985 5.487677 5.324557 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774538 0.000000 33 H 2.902223 4.150439 0.000000 34 H 4.417800 5.331267 5.207679 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756327 9.310272 8.046201 5.279222 5.197183 37 H 9.072861 9.301175 9.026149 5.700323 6.817859 38 H 10.971865 10.242475 10.818328 7.063390 8.931858 39 H 9.411375 8.364205 9.786894 4.994574 8.045870 40 H 7.099422 7.196756 7.761642 2.741982 5.591225 41 H 3.357700 5.078578 4.931261 3.150423 4.414838 42 H 3.376614 7.024985 5.155085 6.903201 5.941829 43 H 2.128704 7.013687 3.759003 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528066 2.456504 45 H 4.131972 4.665052 3.718581 2.379850 3.252110 46 H 4.351665 7.432436 6.365630 2.576276 3.053653 47 H 4.501211 8.585663 6.689817 3.866921 2.513064 48 H 3.200021 7.616007 5.752996 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279480 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756020 4.283206 4.941578 2.469164 0.000000 41 H 8.187345 8.843062 10.147169 7.398572 5.472359 42 H 10.990458 12.196725 13.897865 11.612047 9.505219 43 H 9.597242 11.068615 13.046742 11.520546 9.212941 44 H 5.528239 6.684852 8.665974 8.017235 5.814983 45 H 4.820990 5.454478 7.177320 6.353733 4.313731 46 H 5.806223 6.818425 8.372634 6.278718 3.955069 47 H 5.431138 6.955512 8.830814 7.476239 5.102170 48 H 6.719080 8.079681 9.865092 7.988505 5.618475 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380583 6.440120 6.187559 4.648969 4.321500 47 H 4.729873 6.819839 6.074910 4.773851 4.900833 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245465916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847195155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000006 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3019 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 1763. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001164 -0.000000202 2 9 0.000001244 0.000001529 0.000000514 3 9 0.000000527 0.000000460 0.000000255 4 8 -0.000000035 -0.000000136 -0.000000032 5 7 0.000001365 -0.000000251 0.000000713 6 7 0.000001169 -0.000000909 0.000000683 7 7 0.000002104 -0.000000563 0.000001221 8 7 -0.000000524 0.000000100 -0.000000296 9 7 -0.000002328 -0.000003065 -0.000000969 10 6 0.000001593 -0.000001069 0.000000955 11 6 0.000001882 0.000000051 0.000000973 12 6 0.000000834 0.000000191 0.000000425 13 6 0.000000344 0.000000332 0.000000133 14 6 -0.000000065 0.000000980 -0.000000145 15 6 -0.000000579 0.000001221 -0.000000409 16 6 -0.000000294 0.000000703 -0.000000220 17 6 -0.000000676 0.000000492 -0.000000402 18 6 -0.000000786 -0.000000004 -0.000000424 19 6 -0.000002088 -0.000002546 -0.000000899 20 6 -0.000001113 -0.000000684 -0.000000466 21 6 -0.000001218 -0.000000886 -0.000000603 22 6 -0.000001517 -0.000001512 -0.000000705 23 6 -0.000001696 -0.000001942 -0.000000758 24 6 -0.000001616 -0.000001723 -0.000000663 25 6 -0.000001357 -0.000001066 -0.000000628 26 6 0.000000667 0.000000698 0.000000255 27 6 0.000000481 0.000000429 0.000000172 28 6 0.000000769 0.000000652 0.000000381 29 6 0.000001145 0.000001283 0.000000458 30 6 0.000001287 0.000001576 0.000000536 31 6 0.000000951 0.000001317 0.000000509 32 1 0.000001716 -0.000001585 0.000001063 33 1 0.000001960 0.000000511 0.000001017 34 1 -0.000000307 -0.000000273 -0.000000116 35 1 0.000000246 0.000001451 -0.000000002 36 1 -0.000000729 0.000000547 -0.000000467 37 1 -0.000001002 -0.000000604 -0.000000499 38 1 -0.000001588 -0.000001679 -0.000000679 39 1 -0.000001816 -0.000002022 -0.000000798 40 1 -0.000001254 -0.000000921 -0.000000604 41 1 0.000000095 0.000000034 0.000000046 42 1 0.000001336 0.000001477 0.000000562 43 1 0.000001650 0.000001965 0.000000709 44 1 0.000001001 0.000000651 0.000000501 45 1 0.000000603 -0.000000144 0.000000376 46 1 -0.000000858 0.000000751 -0.000000528 47 1 -0.000000849 0.000001582 -0.000000594 48 1 -0.000000401 0.000001438 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003065 RMS 0.000001036 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 0.000000029 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 6.55D-11 DEPred=-2.57D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.99902723D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62776 0.37224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 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0.00058 D98 -3.13372 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.350216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090855 6.694014 2 9 0 -1.723575 11.016841 3.033698 3 9 0 2.311092 9.211230 -0.086305 4 8 0 1.182471 8.320958 4.470134 5 7 0 1.081525 11.278828 4.989414 6 7 0 2.355146 11.067812 5.378254 7 7 0 2.183447 13.004712 4.225259 8 7 0 -0.474354 7.323289 6.509526 9 7 0 3.564417 4.011002 12.041776 10 6 0 2.971836 12.129534 4.897522 11 6 0 1.001217 12.430690 4.301012 12 6 0 0.044773 10.309822 5.235366 13 6 0 0.064245 9.133174 4.230340 14 6 0 -1.252290 8.309443 4.388234 15 6 0 -1.246124 7.079327 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369015 8.064578 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813716 4.524057 11.323206 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191050 6.311983 10.084736 22 6 0 0.701834 5.700205 10.942722 23 6 0 1.886968 5.155116 10.439301 24 6 0 2.162974 5.231863 9.071948 25 6 0 1.260665 5.843311 8.221572 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216697 9.193197 1.985004 28 6 0 1.305870 9.653689 0.684415 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028193 12.281063 5.043847 33 1 0 0.073633 12.798905 3.895179 34 1 0 1.028594 7.882522 5.322468 35 1 0 -2.084131 8.959719 4.117376 36 1 0 -2.727611 7.220877 8.972586 37 1 0 -1.093634 6.747484 10.489829 38 1 0 0.493912 5.647094 12.001431 39 1 0 3.079451 4.810914 8.684743 40 1 0 1.467135 5.898085 7.163143 41 1 0 1.944563 8.498209 2.371689 42 1 0 0.505973 10.884639 -0.871750 43 1 0 -1.366775 11.708192 0.598865 44 1 0 -0.910058 10.827569 5.197701 45 1 0 0.190129 9.913124 6.237514 46 1 0 -0.388009 6.452608 3.714428 47 1 0 -2.155302 6.497317 3.620379 48 1 0 -1.183252 7.378024 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831682 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378447 3.429584 5.616913 3.004802 0.000000 6 N 6.182103 4.704838 5.771502 3.121707 1.348271 7 N 7.489342 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404595 2.810610 4.514177 9 N 9.329668 12.577365 13.255322 9.032117 10.426978 10 C 7.350245 5.172893 5.813055 4.229627 2.074951 11 C 6.307640 3.321076 5.597253 4.117202 1.344296 12 C 3.965833 2.911061 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230188 9.481898 5.006191 5.942428 18 C 2.538971 6.267994 8.774572 4.116115 5.455302 19 C 8.173560 11.465566 12.345006 8.002625 9.420421 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614027 10.868138 6.119337 7.228506 22 C 6.061819 9.833712 11.685737 6.999554 8.167440 23 C 6.750437 10.111321 11.288062 6.793366 8.237103 24 C 6.282527 9.221263 9.986536 5.628550 7.375798 25 C 4.970173 7.911076 9.025912 4.496457 6.326435 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389521 31 C 5.518316 1.357313 4.053500 3.666056 3.355980 32 H 8.263883 6.222684 6.220191 4.910165 3.112923 33 H 6.232690 2.673548 5.807741 4.648882 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119539 10.555262 6.063909 6.844132 37 H 4.413466 8.614994 11.380546 6.625194 7.451105 38 H 6.757563 10.685114 12.732579 8.021476 9.012774 39 H 7.105233 9.670414 9.842989 5.803608 7.712397 40 H 4.909900 7.309898 8.015216 3.633681 5.816028 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700214 2.319600 6.396021 3.345315 2.052662 45 H 3.617023 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804097 5.416707 2.555040 5.203606 47 H 3.541518 4.577847 6.407301 3.897240 5.934151 48 H 4.647023 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780769 11.995492 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830609 0.000000 11 C 2.202501 1.316399 5.756769 11.720946 2.080831 12 C 2.435731 3.585620 3.288215 9.919186 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135662 10.288717 6.730883 16 C 4.957205 6.459512 1.300712 8.866631 6.176394 17 C 6.431942 8.090094 2.300827 7.744171 7.689353 18 C 5.708336 7.603122 1.376160 6.844832 7.014868 19 C 8.852879 11.076985 6.466732 1.158931 9.957796 20 C 6.183377 8.269089 2.455417 5.378752 7.478786 21 C 7.159050 9.206754 3.726275 4.819549 8.411595 22 C 7.906197 10.033708 4.865291 3.500815 9.112279 23 C 7.797010 10.015906 5.071484 2.586650 8.973894 24 C 6.909313 9.160130 4.230316 3.503487 8.102960 25 C 6.047954 8.252739 2.851618 4.822717 7.313960 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525594 5.179528 11.554463 4.492812 28 C 5.013267 4.953491 6.521647 12.881406 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756031 6.661275 13.759929 5.457777 31 C 4.413722 4.287572 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855704 10.843432 1.077154 33 H 3.225135 2.145373 6.092411 12.481180 3.138843 34 H 3.450931 5.364176 1.995169 8.158932 4.689764 35 H 5.073563 5.880972 3.315368 10.917509 6.018236 36 H 7.317961 8.950327 3.339809 7.701483 8.554810 37 H 7.529111 9.441239 4.069137 5.620882 8.761758 38 H 8.758701 10.837800 5.823074 3.479429 9.931146 39 H 7.113807 9.371666 4.865504 3.484928 8.241166 40 H 5.540800 7.723238 2.495556 5.635667 6.799127 41 H 3.976288 4.878663 4.934906 10.782836 4.541106 42 H 6.520394 5.769587 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645557 4.105402 45 H 2.599795 4.192899 2.687522 8.939258 3.800783 46 H 5.620793 7.057152 2.928841 9.535609 6.701922 47 H 6.657603 7.844540 3.443106 10.479354 7.722727 48 H 5.898799 6.796931 4.135812 11.232177 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059635 4.642823 4.775276 3.903996 4.685478 18 C 6.701333 4.261538 4.243359 3.657515 4.328797 19 C 10.728989 8.843298 8.894510 8.885684 9.193777 20 C 7.539329 5.241584 5.256565 4.914256 5.440702 21 C 8.503619 6.289254 6.503710 6.129127 6.732221 22 C 9.460517 7.365746 7.566232 7.320385 7.834972 23 C 9.560185 7.552855 7.595950 7.511333 7.870763 24 C 8.714047 6.707593 6.562473 6.562979 6.804667 25 C 7.670180 5.508678 5.308912 5.204922 5.503906 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620550 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929056 5.585205 5.825825 4.937391 5.690510 37 H 8.659601 6.449465 6.798044 6.300345 7.019205 38 H 10.274774 8.229362 8.528025 8.252156 8.814282 39 H 9.033113 7.165575 6.900370 7.033041 7.137526 40 H 7.147293 5.020245 4.586418 4.572749 4.724583 41 H 4.480691 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541545 10.561882 7.379018 28 C 6.074319 8.471409 7.885293 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825089 8.127480 7.909771 12.699386 9.051040 31 C 4.495733 6.774633 6.558646 11.440327 7.717163 32 H 7.043092 8.465487 7.693701 10.053678 7.990195 33 H 5.483049 7.204113 7.028731 11.452369 8.019252 34 H 2.498466 4.243899 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619209 2.667282 3.396724 40 H 3.755352 4.025090 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284530 9.832547 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596233 43 H 6.468239 8.672353 8.596873 13.568338 9.808873 44 H 3.049302 4.665488 4.602090 9.545814 5.747070 45 H 2.623373 3.921545 3.446822 7.860631 4.308938 46 H 2.745622 4.789292 4.146993 8.477255 5.020541 47 H 2.700052 4.528903 4.396531 9.376483 5.559689 48 H 3.427317 5.715039 5.377687 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055097 9.015265 7.911964 6.700157 27 C 8.711418 9.628437 9.393110 8.173884 7.079438 28 C 10.088300 11.010349 10.757911 9.520393 8.445695 29 C 10.817760 11.836887 11.713371 10.535975 9.383831 30 C 10.270429 11.383241 11.420369 10.341301 9.107802 31 C 8.912953 10.044797 10.136569 9.106828 7.846109 32 H 8.879329 9.442938 9.191022 8.330418 7.694270 33 H 8.969995 10.022676 10.224540 9.403425 8.276895 34 H 5.160747 6.037925 5.861529 4.729842 3.552047 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296476 9.101419 8.733039 7.457224 6.460443 42 H 11.892838 12.903429 12.754390 11.557537 10.424637 43 H 10.976482 12.139623 12.262294 11.233660 9.970252 44 H 6.692577 7.867231 8.214283 7.467612 6.220824 45 H 5.283429 6.336364 6.570610 5.817245 4.652516 46 H 6.374903 7.348612 7.216850 6.058115 4.837738 47 H 6.758738 7.900337 8.039847 7.068839 5.767800 48 H 7.786844 8.873841 8.856172 7.736180 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533170 9.935400 9.105492 37 H 8.309226 9.146103 10.504751 11.118318 10.448018 38 H 10.029812 10.650168 12.032744 12.826657 12.324539 39 H 8.139321 8.219535 9.518577 10.628895 10.573997 40 H 5.883813 6.142769 7.490293 8.483727 8.304191 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721984 5.487675 5.324556 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664474 3.042592 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310283 8.046206 5.279225 5.197183 37 H 9.072869 9.301200 9.026162 5.700332 6.817861 38 H 10.971870 10.242493 10.818334 7.063396 8.931859 39 H 9.411366 8.364171 9.786872 4.994565 8.045868 40 H 7.099412 7.196724 7.761620 2.741968 5.591224 41 H 3.357700 5.078575 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155090 6.903201 5.941829 43 H 2.128704 7.013682 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351665 7.432435 6.365631 2.576278 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513065 48 H 3.200021 7.616005 5.752998 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941992 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843070 10.147176 7.398565 5.472350 42 H 10.990459 12.196732 13.897871 11.612040 9.505212 43 H 9.597244 11.068622 13.046746 11.520538 9.212933 44 H 5.528244 6.684864 8.665979 8.017217 5.814965 45 H 4.820998 5.454494 7.177328 6.353712 4.313707 46 H 5.806221 6.818425 8.372637 6.278731 3.955084 47 H 5.431132 6.955506 8.830812 7.476254 5.102186 48 H 6.719077 8.079680 9.865093 7.988515 5.618485 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707068 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245493886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847223130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2103 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2908 896. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 0.000001171 -0.000000259 2 9 0.000001258 0.000001519 0.000000509 3 9 0.000000562 0.000000448 0.000000233 4 8 -0.000000055 -0.000000139 0.000000000 5 7 0.000001289 -0.000000205 0.000000687 6 7 0.000001115 -0.000000891 0.000000697 7 7 0.000002088 -0.000000531 0.000001142 8 7 -0.000000623 0.000000142 -0.000000403 9 7 -0.000002307 -0.000003089 -0.000000951 10 6 0.000001695 -0.000001067 0.000001014 11 6 0.000001796 -0.000000070 0.000001016 12 6 0.000000841 0.000000200 0.000000421 13 6 0.000000303 0.000000429 0.000000108 14 6 -0.000000072 0.000000991 -0.000000091 15 6 -0.000000590 0.000001209 -0.000000413 16 6 -0.000000308 0.000000706 -0.000000251 17 6 -0.000000679 0.000000520 -0.000000371 18 6 -0.000000763 -0.000000029 -0.000000394 19 6 -0.000002226 -0.000002449 -0.000001029 20 6 -0.000001086 -0.000000684 -0.000000529 21 6 -0.000001179 -0.000000903 -0.000000503 22 6 -0.000001381 -0.000001561 -0.000000709 23 6 -0.000001698 -0.000001949 -0.000000727 24 6 -0.000001671 -0.000001734 -0.000000589 25 6 -0.000001281 -0.000001129 -0.000000605 26 6 0.000000600 0.000000736 0.000000249 27 6 0.000000426 0.000000453 0.000000231 28 6 0.000000704 0.000000726 0.000000324 29 6 0.000001130 0.000001280 0.000000492 30 6 0.000001305 0.000001530 0.000000598 31 6 0.000001062 0.000001244 0.000000451 32 1 0.000001735 -0.000001573 0.000001070 33 1 0.000002025 0.000000500 0.000001033 34 1 -0.000000272 -0.000000292 -0.000000129 35 1 0.000000271 0.000001413 0.000000013 36 1 -0.000000743 0.000000535 -0.000000423 37 1 -0.000001025 -0.000000558 -0.000000490 38 1 -0.000001581 -0.000001650 -0.000000724 39 1 -0.000001861 -0.000002029 -0.000000797 40 1 -0.000001275 -0.000000935 -0.000000607 41 1 0.000000121 0.000000021 0.000000059 42 1 0.000001337 0.000001467 0.000000578 43 1 0.000001653 0.000001956 0.000000706 44 1 0.000001065 0.000000628 0.000000511 45 1 0.000000603 -0.000000118 0.000000327 46 1 -0.000000870 0.000000752 -0.000000538 47 1 -0.000000835 0.000001585 -0.000000601 48 1 -0.000000396 0.000001424 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003089 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000026 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.14D-11 DEPred=-6.35D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.40817448D-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= 1.67554883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00001 0.00001 1.20136 D6 -0.89672 0.00000 0.00000 0.00001 0.00001 -0.89671 D7 -2.97703 -0.00000 0.00000 0.00001 0.00001 -2.97702 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.481814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900784 8.090874 6.694021 2 9 0 -1.723583 11.016831 3.033689 3 9 0 2.311107 9.211238 -0.086296 4 8 0 1.182476 8.320969 4.470141 5 7 0 1.081511 11.278838 4.989416 6 7 0 2.355129 11.067832 5.378269 7 7 0 2.183430 13.004723 4.225260 8 7 0 -0.474353 7.323283 6.509523 9 7 0 3.564408 4.010971 12.041765 10 6 0 2.971818 12.129556 4.897536 11 6 0 1.001203 12.430695 4.301006 12 6 0 0.044762 10.309828 5.235365 13 6 0 0.064245 9.133178 4.230342 14 6 0 -1.252285 8.309439 4.388233 15 6 0 -1.246108 7.079320 3.480134 16 6 0 -1.420539 7.885672 5.816484 17 6 0 -2.169493 7.369034 8.064584 18 6 0 -0.874050 7.026984 7.792592 19 6 0 2.813709 4.524033 11.323197 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191028 6.312016 10.084740 22 6 0 0.701853 5.700231 10.942724 23 6 0 1.886964 5.155100 10.439295 24 6 0 2.162951 5.231814 9.071936 25 6 0 1.260645 5.843269 8.221562 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193203 1.985009 28 6 0 1.305879 9.653693 0.684419 29 6 0 0.399086 10.549140 0.148833 30 6 0 -0.633366 11.001687 0.958248 31 6 0 -0.719158 10.539111 2.255735 32 1 0 4.028172 12.281092 5.043870 33 1 0 0.073619 12.798902 3.895162 34 1 0 1.028596 7.882528 5.322472 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727598 7.220904 8.972596 37 1 0 -1.093593 6.747552 10.489839 38 1 0 0.493947 5.647146 12.001437 39 1 0 3.079411 4.810833 8.684725 40 1 0 1.467100 5.898018 7.163129 41 1 0 1.944574 8.498221 2.371698 42 1 0 0.505979 10.884633 -0.871752 43 1 0 -1.366780 11.708178 0.598855 44 1 0 -0.910071 10.827569 5.197695 45 1 0 0.190116 9.913131 6.237514 46 1 0 -0.387992 6.452607 3.714438 47 1 0 -2.155284 6.497306 3.620379 48 1 0 -1.183232 7.378014 2.435291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831672 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655276 4.216188 4.777815 0.000000 5 N 5.378425 3.429587 5.616915 3.004801 0.000000 6 N 6.182079 4.704844 5.771512 3.121709 1.348271 7 N 7.489320 4.542720 5.744245 4.795772 2.185598 8 N 2.551627 5.223437 7.404593 2.810612 4.514184 9 N 9.329667 12.577375 13.255317 9.032119 10.426998 10 C 7.350221 5.172898 5.813063 4.229627 2.074952 11 C 6.307619 3.321079 5.597247 4.117197 1.344296 12 C 3.965813 2.911061 5.887554 2.415682 1.440250 13 C 3.993433 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481896 5.006185 5.942411 18 C 2.538971 6.267994 8.774570 4.116112 5.455298 19 C 8.173559 11.465575 12.345001 8.002626 9.420440 20 C 3.976234 7.543415 9.508918 4.793164 6.229247 21 C 4.690852 8.614019 10.868125 6.119324 7.228485 22 C 6.061820 9.833709 11.685725 6.999543 8.167428 23 C 6.750436 10.111328 11.288057 6.793367 8.237117 24 C 6.282525 9.221280 9.986541 5.628564 7.375838 25 C 4.970171 7.911093 9.025918 4.496472 6.326473 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351664 3.615334 2.342722 2.633979 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.606999 29 C 7.731216 3.612043 2.345440 4.924648 4.942611 30 C 6.820051 2.344409 3.600930 4.776706 4.389525 31 C 5.518309 1.357313 4.053500 3.666056 3.355983 32 H 8.263858 6.222691 6.220203 4.910165 3.112924 33 H 6.232672 2.673547 5.807727 4.648875 2.126930 34 H 4.167083 4.757822 5.715337 0.970761 3.413011 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119531 10.555260 6.063903 6.844111 37 H 4.413467 8.614976 11.380526 6.625171 7.451059 38 H 6.757564 10.685105 12.732562 8.021460 9.012748 39 H 7.105231 9.670439 9.843002 5.803632 7.712458 40 H 4.909897 7.309923 8.015232 3.633715 5.816092 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498988 2.583733 5.963711 5.902535 43 H 7.251834 2.556107 4.497887 5.740971 5.045343 44 H 3.700192 2.319600 6.396020 3.345315 2.052662 45 H 3.616998 3.891644 6.706850 2.577472 2.053652 46 H 4.227997 4.804099 5.416711 2.555041 5.203606 47 H 3.541539 4.577846 6.407302 3.897240 5.934151 48 H 4.647035 3.727069 4.682897 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675360 0.000000 9 N 9.780789 11.995517 7.608462 0.000000 10 C 1.318584 1.356256 6.129833 10.830632 0.000000 11 C 2.202500 1.316399 5.756776 11.720969 2.080831 12 C 2.435732 3.585620 3.288223 9.919203 3.463119 13 C 3.210728 4.413596 2.959810 9.975294 4.228169 14 C 4.647832 5.820343 2.465270 10.012688 5.718018 15 C 5.699128 6.886751 3.135653 10.288701 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431920 8.090076 2.300827 7.744170 7.689332 18 C 5.708328 7.603118 1.376160 6.844831 7.014862 19 C 8.852897 11.077006 6.466731 1.158931 9.957815 20 C 6.183377 8.269092 2.455416 5.378751 7.478787 21 C 7.159020 9.206730 3.726273 4.819549 8.411566 22 C 7.906177 10.033693 4.865289 3.500815 9.112259 23 C 7.797023 10.015923 5.071484 2.586650 8.973908 24 C 6.909358 9.160175 4.230317 3.503487 8.103007 25 C 6.047997 8.252780 2.851620 4.822716 7.314004 26 C 3.660019 4.168026 4.416995 11.331587 4.287139 27 C 4.040354 4.525591 5.179528 11.554462 4.492818 28 C 5.013277 4.953489 6.521647 12.881404 5.162907 29 C 5.607330 5.082423 7.185223 13.935880 5.627330 30 C 5.335922 4.756034 6.661276 13.759933 5.457786 31 C 4.413730 4.287574 5.338183 12.519263 4.809567 32 H 2.093536 2.144024 6.855709 10.843454 1.077154 33 H 3.225135 2.145373 6.092418 12.481204 3.138843 34 H 3.450937 5.364177 1.995170 8.158933 4.689768 35 H 5.073566 5.880973 3.315368 10.917510 6.018238 36 H 7.317934 8.950305 3.339809 7.701480 8.554783 37 H 7.529054 9.441187 4.069132 5.620882 8.761699 38 H 8.758664 10.837768 5.823071 3.479429 9.931107 39 H 7.113879 9.371737 4.865506 3.484927 8.241243 40 H 5.540875 7.723306 2.495560 5.635666 6.799202 41 H 3.976295 4.878658 4.934905 10.782832 4.541110 42 H 6.520405 5.769589 8.253938 14.945238 6.396474 43 H 6.091424 5.237922 7.413483 14.645948 6.122062 44 H 3.279004 3.905813 3.767063 10.645575 4.105402 45 H 2.599792 4.192899 2.687531 8.939277 3.800782 46 H 5.620796 7.057151 2.928829 9.535588 6.701924 47 H 6.657606 7.844539 3.443097 10.479335 7.722729 48 H 5.898804 6.796930 4.135804 11.232160 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861864 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059620 4.642809 4.775270 3.903996 4.685484 18 C 6.701331 4.261536 4.243357 3.657515 4.328794 19 C 10.729010 8.843313 8.894514 8.885682 9.193762 20 C 7.539334 5.241589 5.256566 4.914254 5.440695 21 C 8.503601 6.289239 6.503699 6.129124 6.732219 22 C 9.460507 7.365739 7.566225 7.320381 7.834967 23 C 9.560202 7.552868 7.595954 7.511331 7.870749 24 C 8.714088 6.707625 6.562488 6.562979 6.804647 25 C 7.670218 5.508710 5.308928 5.204923 5.503887 26 C 3.274623 2.526941 1.516902 2.515738 3.005707 27 C 3.986432 3.631132 2.524537 3.557027 3.573422 28 C 4.569931 4.767813 3.792909 4.697815 4.577778 29 C 4.598188 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404095 4.703225 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681027 4.707060 5.884517 34 H 4.661541 2.620553 1.920117 2.501495 3.035397 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929037 5.585188 5.825818 4.937392 5.690518 37 H 8.659558 6.449431 6.798022 6.300339 7.019209 38 H 10.274750 8.229344 8.528012 8.252152 8.814280 39 H 9.033175 7.165621 6.900394 7.033043 7.137501 40 H 7.147355 5.020297 4.586448 4.572751 4.724556 41 H 4.480684 3.884816 2.719074 3.784437 3.663655 42 H 5.421529 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676125 5.091554 5.453682 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206705 46 H 6.165344 4.168771 2.766973 2.156115 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812249 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140599 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727865 10.277353 6.743691 27 C 4.831656 7.194106 6.541543 10.561881 7.379016 28 C 6.074319 8.471406 7.885291 11.906745 8.755036 29 C 6.521301 8.908973 8.511963 12.922799 9.527377 30 C 5.825088 8.127476 7.909769 12.699390 9.051040 31 C 4.495733 6.774628 6.558645 11.440332 7.717164 32 H 7.043089 8.465463 7.693693 10.053697 7.990194 33 H 5.483048 7.204102 7.028732 11.452390 8.019259 34 H 2.498464 4.243893 3.233189 7.104563 3.827132 35 H 2.116813 4.256529 4.325156 9.776911 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725007 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665087 3.396883 39 H 6.158815 5.871964 4.619208 2.667281 3.396724 40 H 3.755354 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114040 6.284526 9.832543 6.940991 42 H 7.578769 9.968736 9.584195 13.946313 10.596231 43 H 6.468238 8.672349 8.596872 13.568343 9.808874 44 H 3.049301 4.665475 4.602091 9.545831 5.747077 45 H 2.623369 3.921526 3.446819 7.860649 4.308944 46 H 2.745620 4.789297 4.146987 8.477235 5.020529 47 H 2.700053 4.528915 4.396530 9.376465 5.559681 48 H 3.427317 5.715045 5.377684 10.154587 6.478352 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015267 7.911976 6.700170 27 C 8.711406 9.628427 9.393108 8.173893 7.079448 28 C 10.088289 11.010338 10.757909 9.520401 8.445703 29 C 10.817750 11.836878 11.713371 10.535984 9.383840 30 C 10.270420 11.383234 11.420372 10.341313 9.107814 31 C 8.912944 10.044791 10.136573 9.106842 7.846123 32 H 8.879295 9.442913 9.191036 8.330467 7.694315 33 H 8.969983 10.022671 10.224559 9.403463 8.276931 34 H 5.160735 6.037915 5.861530 4.729855 3.552062 35 H 6.797324 8.060482 8.379223 7.515493 6.143623 36 H 2.914984 4.237333 5.264308 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296463 9.101406 8.733035 7.457231 6.460452 42 H 11.892828 12.903420 12.754390 11.557546 10.424645 43 H 10.976473 12.139617 12.262298 11.233673 9.970265 44 H 6.692567 7.867227 8.214298 7.467643 6.220854 45 H 5.283412 6.336356 6.570626 5.817282 4.652554 46 H 6.374897 7.348603 7.216832 6.058089 4.837713 47 H 6.758742 7.900335 8.039832 7.068812 5.767774 48 H 7.786841 8.873834 8.856158 7.736161 6.465981 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176869 5.176490 5.772255 6.334928 6.329228 33 H 3.348071 4.237499 4.660437 4.382047 3.515007 34 H 3.182844 3.590532 4.972469 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235664 8.262800 9.533167 9.935397 9.105487 37 H 8.309206 9.146082 10.504732 11.118299 10.448000 38 H 10.029799 10.650152 12.032729 12.826643 12.324527 39 H 8.139343 8.219553 9.518593 10.628912 10.574017 40 H 5.883838 6.142790 7.490312 8.483746 8.304212 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324558 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774543 0.000000 33 H 2.902219 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017850 4.409610 3.507371 0.000000 36 H 7.756324 9.310253 8.046192 5.279218 5.197184 37 H 9.072849 9.301135 9.026128 5.700310 6.817856 38 H 10.971858 10.242447 10.818317 7.063381 8.931857 39 H 9.411388 8.364254 9.786927 4.994587 8.045873 40 H 7.099436 7.196803 7.761674 2.742004 5.591228 41 H 3.357700 5.078582 4.931254 3.150422 4.414838 42 H 3.376614 7.024993 5.155078 6.903201 5.941829 43 H 2.128704 7.013694 3.758999 6.533451 4.522015 44 H 2.962227 5.150014 2.559373 3.528068 2.456505 45 H 4.131973 4.665051 3.718582 2.379853 3.252110 46 H 4.351667 7.432438 6.365627 2.576271 3.053653 47 H 4.501211 8.585665 6.689815 3.866918 2.513064 48 H 3.200022 7.616009 5.752993 3.671858 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187343 8.843049 10.147158 7.398581 5.472371 42 H 10.990456 12.196713 13.897857 11.612057 9.505230 43 H 9.597239 11.068605 13.046735 11.520559 9.212954 44 H 5.528229 6.684834 8.665965 8.017261 5.815011 45 H 4.820977 5.454454 7.177308 6.353765 4.313767 46 H 5.806227 6.818426 8.372631 6.278699 3.955048 47 H 5.431147 6.955522 8.830817 7.476217 5.102145 48 H 6.719085 8.079682 9.865089 7.988490 5.618461 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440123 6.187561 4.648969 4.321499 47 H 4.729873 6.819839 6.074910 4.773851 4.900832 48 H 3.322963 5.107480 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245735305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847464530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000003 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2539 467. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3278 2990. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 0.000001179 -0.000000200 2 9 0.000001206 0.000001545 0.000000538 3 9 0.000000533 0.000000458 0.000000262 4 8 -0.000000091 -0.000000156 -0.000000054 5 7 0.000001385 -0.000000270 0.000000667 6 7 0.000001169 -0.000000870 0.000000779 7 7 0.000002072 -0.000000475 0.000001270 8 7 -0.000000559 0.000000114 -0.000000218 9 7 -0.000002303 -0.000003103 -0.000000937 10 6 0.000001634 -0.000001188 0.000000887 11 6 0.000001849 0.000000080 0.000000933 12 6 0.000000775 0.000000146 0.000000444 13 6 0.000000408 0.000000378 0.000000152 14 6 -0.000000091 0.000000956 -0.000000158 15 6 -0.000000548 0.000001212 -0.000000433 16 6 -0.000000195 0.000000686 -0.000000219 17 6 -0.000000583 0.000000454 -0.000000404 18 6 -0.000000813 0.000000008 -0.000000438 19 6 -0.000002050 -0.000002535 -0.000000876 20 6 -0.000001123 -0.000000667 -0.000000550 21 6 -0.000001215 -0.000000885 -0.000000589 22 6 -0.000001543 -0.000001507 -0.000000650 23 6 -0.000001743 -0.000001933 -0.000000757 24 6 -0.000001602 -0.000001719 -0.000000737 25 6 -0.000001387 -0.000001047 -0.000000628 26 6 0.000000602 0.000000719 0.000000316 27 6 0.000000488 0.000000456 0.000000119 28 6 0.000000698 0.000000715 0.000000359 29 6 0.000001149 0.000001259 0.000000503 30 6 0.000001349 0.000001553 0.000000481 31 6 0.000001039 0.000001254 0.000000469 32 1 0.000001707 -0.000001580 0.000001062 33 1 0.000001978 0.000000489 0.000001030 34 1 -0.000000302 -0.000000261 -0.000000106 35 1 0.000000245 0.000001455 0.000000001 36 1 -0.000000733 0.000000553 -0.000000477 37 1 -0.000001011 -0.000000606 -0.000000500 38 1 -0.000001587 -0.000001679 -0.000000703 39 1 -0.000001818 -0.000002023 -0.000000798 40 1 -0.000001258 -0.000000921 -0.000000585 41 1 0.000000110 0.000000012 0.000000048 42 1 0.000001325 0.000001467 0.000000597 43 1 0.000001647 0.000001966 0.000000709 44 1 0.000001040 0.000000643 0.000000510 45 1 0.000000597 -0.000000111 0.000000350 46 1 -0.000000868 0.000000756 -0.000000527 47 1 -0.000000861 0.000001578 -0.000000593 48 1 -0.000000411 0.000001446 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.77D-11 DEPred=-5.48D-12 R= 6.89D+00 Trust test= 6.89D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.49772097D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -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 0.000290 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.938699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090830 6.694006 2 9 0 -1.723567 11.016851 3.033709 3 9 0 2.311079 9.211227 -0.086313 4 8 0 1.182466 8.320943 4.470126 5 7 0 1.081539 11.278815 4.989412 6 7 0 2.355163 11.067788 5.378236 7 7 0 2.183462 13.004700 4.225263 8 7 0 -0.474356 7.323293 6.509527 9 7 0 3.564426 4.011039 12.041790 10 6 0 2.971854 12.129511 4.897507 11 6 0 1.001230 12.430685 4.301023 12 6 0 0.044784 10.309814 5.235368 13 6 0 0.064244 9.133168 4.230339 14 6 0 -1.252295 8.309445 4.388234 15 6 0 -1.246141 7.079333 3.480125 16 6 0 -1.420546 7.885669 5.816483 17 6 0 -2.169514 7.368991 8.064569 18 6 0 -0.874060 7.026972 7.792589 19 6 0 2.813724 4.524087 11.323216 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191069 6.311958 10.084732 22 6 0 0.701819 5.700189 10.942721 23 6 0 1.886972 5.155135 10.439308 24 6 0 2.162993 5.231908 9.071960 25 6 0 1.260681 5.843346 8.221580 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216690 9.193192 1.984998 28 6 0 1.305862 9.653689 0.684411 29 6 0 0.399078 10.549152 0.148837 30 6 0 -0.633363 11.001707 0.958262 31 6 0 -0.719154 10.539124 2.255746 32 1 0 4.028213 12.281032 5.043822 33 1 0 0.073643 12.798909 3.895205 34 1 0 1.028592 7.882512 5.322463 35 1 0 -2.084132 8.959728 4.117382 36 1 0 -2.727625 7.220844 8.972574 37 1 0 -1.093669 6.747431 10.489820 38 1 0 0.493884 5.647058 12.001426 39 1 0 3.079486 4.810986 8.684760 40 1 0 1.467164 5.898140 7.163155 41 1 0 1.944553 8.498198 2.371678 42 1 0 0.505968 10.884650 -0.871747 43 1 0 -1.366770 11.708210 0.598878 44 1 0 -0.910045 10.827565 5.197709 45 1 0 0.190142 9.913112 6.237514 46 1 0 -0.388028 6.452609 3.714415 47 1 0 -2.155321 6.497328 3.620376 48 1 0 -1.183273 7.378035 2.435284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831693 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378471 3.429580 5.616910 3.004805 0.000000 6 N 6.182129 4.704831 5.771487 3.121704 1.348271 7 N 7.489365 4.542711 5.744251 4.795783 2.185598 8 N 2.551627 5.223429 7.404597 2.810609 4.514168 9 N 9.329668 12.577352 13.255328 9.032115 10.426952 10 C 7.350271 5.172885 5.813043 4.229628 2.074951 11 C 6.307660 3.321074 5.597262 4.117210 1.344296 12 C 3.965855 2.911060 5.887553 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436165 3.824310 15 C 3.753674 3.991400 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108104 2.962737 4.296267 17 C 1.712975 6.230193 9.481900 5.006197 5.942445 18 C 2.538971 6.267993 8.774576 4.116117 5.455304 19 C 8.173560 11.465554 12.345011 8.002623 9.420398 20 C 3.976234 7.543407 9.508926 4.793167 6.229236 21 C 4.690851 8.614029 10.868149 6.119348 7.228518 22 C 6.061819 9.833711 11.685748 6.999562 8.167444 23 C 6.750437 10.111311 11.288067 6.793365 8.237083 24 C 6.282528 9.221247 9.986535 5.628539 7.375759 25 C 4.970174 7.911061 9.025910 4.496444 6.326398 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633980 3.659862 28 C 7.500253 4.068766 1.341734 4.015355 4.606993 29 C 7.731223 3.612043 2.345440 4.924647 4.942604 30 C 6.820063 2.344409 3.600930 4.776706 4.389516 31 C 5.518324 1.357313 4.053500 3.666055 3.355975 32 H 8.263909 6.222675 6.220172 4.910164 3.112923 33 H 6.232706 2.673550 5.807760 4.648892 2.126930 34 H 4.167096 4.757820 5.715340 0.970761 3.413004 35 H 2.839177 2.352894 6.087051 3.347109 4.019960 36 H 2.445147 7.119545 10.555265 6.063916 6.844154 37 H 4.413465 8.615005 11.380562 6.625213 7.451137 38 H 6.757562 10.685117 12.732594 8.021489 9.012789 39 H 7.105234 9.670391 9.842982 5.803587 7.712341 40 H 4.909902 7.309877 8.015206 3.633653 5.815972 41 H 6.505840 4.498556 2.585435 2.239571 3.915246 42 H 8.755121 4.498988 2.583733 5.963711 5.902527 43 H 7.251847 2.556107 4.497887 5.740971 5.045334 44 H 3.700236 2.319600 6.396021 3.345315 2.052662 45 H 3.617050 3.891644 6.706848 2.577474 2.053653 46 H 4.227976 4.804096 5.416705 2.555039 5.203605 47 H 3.541497 4.577847 6.407302 3.897239 5.934151 48 H 4.647010 3.727065 4.682899 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827757 6.675346 0.000000 9 N 9.780745 11.995461 7.608463 0.000000 10 C 1.318584 1.356256 6.129821 10.830581 0.000000 11 C 2.202501 1.316399 5.756761 11.720916 2.080831 12 C 2.435731 3.585620 3.288205 9.919164 3.463119 13 C 3.210721 4.413601 2.959804 9.975282 4.228165 14 C 4.647828 5.820344 2.465272 10.012692 5.718015 15 C 5.699121 6.886754 3.135673 10.288736 6.730880 16 C 4.957209 6.459515 1.300712 8.866631 6.176398 17 C 6.431965 8.090110 2.300827 7.744172 7.689375 18 C 5.708343 7.603124 1.376160 6.844832 7.014875 19 C 8.852858 11.076957 6.466732 1.158931 9.957772 20 C 6.183375 8.269081 2.455417 5.378752 7.478783 21 C 7.159072 9.206767 3.726277 4.819548 8.411617 22 C 7.906210 10.033713 4.865292 3.500815 9.112291 23 C 7.796994 10.015884 5.071485 2.586650 8.973876 24 C 6.909271 9.160087 4.230315 3.503487 8.102916 25 C 6.047916 8.252700 2.851617 4.822717 7.313921 26 C 3.660002 4.168028 4.416992 11.331579 4.287127 27 C 4.040333 4.525598 5.179529 11.554463 4.492803 28 C 5.013252 4.953493 6.521648 12.881408 5.162887 29 C 5.607305 5.082421 7.185223 13.935878 5.627307 30 C 5.335900 4.756027 6.661273 13.759923 5.457764 31 C 4.413712 4.287569 5.338179 12.519249 4.809551 32 H 2.093536 2.144024 6.855699 10.843405 1.077154 33 H 3.225135 2.145373 6.092401 12.481148 3.138843 34 H 3.450925 5.364176 1.995169 8.158928 4.689761 35 H 5.073560 5.880970 3.315367 10.917508 6.018233 36 H 7.317990 8.950348 3.339809 7.701484 8.554838 37 H 7.529157 9.441275 4.069140 5.620881 8.761805 38 H 8.758728 10.837817 5.823075 3.479428 9.931173 39 H 7.113741 9.371602 4.865502 3.484929 8.241097 40 H 5.540735 7.723179 2.495554 5.635666 6.799062 41 H 3.976277 4.878670 4.934908 10.782840 4.541101 42 H 6.520379 5.769585 8.253939 14.945237 6.396449 43 H 6.091403 5.237911 7.413479 14.645934 6.122040 44 H 3.279006 3.905810 3.767043 10.645532 4.105402 45 H 2.599798 4.192898 2.687510 8.939232 3.800785 46 H 5.620789 7.057155 2.928856 9.535635 6.701920 47 H 6.657600 7.844541 3.443117 10.479378 7.722725 48 H 5.898794 6.796933 4.135821 11.232197 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477734 17 C 7.059648 4.642836 4.775282 3.903996 4.685472 18 C 6.701333 4.261538 4.243360 3.657517 4.328802 19 C 10.728962 8.843278 8.894503 8.885686 9.193795 20 C 7.539319 5.241576 5.256563 4.914257 5.440712 21 C 8.503627 6.289261 6.503717 6.129130 6.732226 22 C 9.460516 7.365746 7.566236 7.320388 7.834981 23 C 9.560162 7.552838 7.595945 7.511335 7.870779 24 C 8.714007 6.707561 6.562460 6.562980 6.804689 25 C 7.670144 5.508647 5.308898 5.204923 5.503927 26 C 3.274632 2.526941 1.516902 2.515738 3.005705 27 C 3.986447 3.631131 2.524537 3.557026 3.573421 28 C 4.569944 4.767812 3.792909 4.697815 4.577777 29 C 4.598196 5.104470 4.333103 5.071076 5.083686 30 C 3.985966 4.385458 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681040 4.707066 5.884527 34 H 4.661541 2.620545 1.920115 2.501499 3.035410 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929072 5.585221 5.825832 4.937391 5.690503 37 H 8.659629 6.449489 6.798059 6.300349 7.019204 38 H 10.274784 8.229369 8.528034 8.252159 8.814288 39 H 9.033056 7.165530 6.900349 7.033041 7.137553 40 H 7.147240 5.020199 4.586393 4.572749 4.724611 41 H 4.480701 3.884816 2.719075 3.784437 3.663654 42 H 5.421536 6.151421 5.412401 6.114783 6.040622 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841163 4.206709 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277346 6.743691 27 C 4.831657 7.194113 6.541548 10.561883 7.379021 28 C 6.074320 8.471412 7.885296 11.906748 8.755041 29 C 6.521303 8.908979 8.511967 12.922797 9.527379 30 C 5.825090 8.127484 7.909771 12.699380 9.051039 31 C 4.495734 6.774638 6.558646 11.440320 7.717160 32 H 7.043096 8.465511 7.693709 10.053655 7.990195 33 H 5.483050 7.204121 7.028727 11.452339 8.019239 34 H 2.498468 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635703 2.665087 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284533 9.832551 6.940999 42 H 7.578771 9.968741 9.584199 13.946312 10.596234 43 H 6.468239 8.672357 8.596873 13.568331 9.808871 44 H 3.049302 4.665499 4.602087 9.545791 5.747059 45 H 2.623377 3.921563 3.446823 7.860607 4.308928 46 H 2.745623 4.789289 4.147001 8.477280 5.020556 47 H 2.700051 4.528891 4.396534 9.376505 5.559699 48 H 3.427317 5.715033 5.377692 10.154622 6.478370 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012205 9.055102 9.015262 7.911953 6.700146 27 C 8.711428 9.628446 9.393111 8.173878 7.079432 28 C 10.088310 11.010357 10.757913 9.520389 8.445689 29 C 10.817768 11.836893 11.713371 10.535968 9.383824 30 C 10.270435 11.383244 11.420365 10.341291 9.107792 31 C 8.912958 10.044799 10.136563 9.106815 7.846098 32 H 8.879356 9.442956 9.191006 8.330372 7.694231 33 H 8.969997 10.022670 10.224516 9.403387 8.276861 34 H 5.160757 6.037932 5.861528 4.729831 3.552034 35 H 6.797326 8.060482 8.379221 7.515488 6.143619 36 H 2.914977 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296488 9.101430 8.733043 7.457221 6.460439 42 H 11.892846 12.903436 12.754390 11.557531 10.424631 43 H 10.976486 12.139624 12.262288 11.233648 9.970241 44 H 6.692579 7.867226 8.214263 7.467581 6.220794 45 H 5.283437 6.336364 6.570589 5.817207 4.652479 46 H 6.374913 7.348627 7.216873 6.058144 4.837766 47 H 6.758739 7.900343 8.039867 7.068868 5.767828 48 H 7.786850 8.873851 8.856189 7.736202 6.466019 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176852 5.176469 5.772226 6.334897 6.329200 33 H 3.348094 4.237528 4.660469 4.382076 3.515029 34 H 3.182845 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235674 8.262808 9.533174 9.935404 9.105496 37 H 8.309241 9.146119 10.504767 11.118332 10.448031 38 H 10.029821 10.650180 12.032757 12.826667 12.324546 39 H 8.139304 8.219522 9.518566 10.628882 10.573980 40 H 5.883793 6.142753 7.490280 8.483713 8.304175 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359485 3.616185 4.721981 5.487673 5.324553 47 H 3.997925 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799994 4.217542 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774522 0.000000 33 H 2.902238 4.150439 0.000000 34 H 4.417800 5.331262 5.207682 0.000000 35 H 2.797025 7.017844 4.409611 3.507373 0.000000 36 H 7.756334 9.310315 8.046215 5.279232 5.197181 37 H 9.072881 9.301253 9.026181 5.700349 6.817862 38 H 10.971876 10.242527 10.818336 7.063407 8.931859 39 H 9.411347 8.364097 9.786820 4.994545 8.045866 40 H 7.099393 7.196657 7.761573 2.741939 5.591222 41 H 3.357700 5.078566 4.931283 3.150426 4.414838 42 H 3.376614 7.024959 5.155106 6.903202 5.941830 43 H 2.128704 7.013665 3.759014 6.533451 4.522017 44 H 2.962227 5.150014 2.559366 3.528061 2.456503 45 H 4.131972 4.665055 3.718576 2.379843 3.252112 46 H 4.351662 7.432431 6.365638 2.576287 3.053653 47 H 4.501212 8.585659 6.689823 3.866929 2.513065 48 H 3.200019 7.615999 5.753006 3.671872 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279467 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283206 4.941577 2.469163 0.000000 41 H 8.187351 8.843088 10.147191 7.398555 5.472335 42 H 10.990462 12.196746 13.897881 11.612029 9.505200 43 H 9.597248 11.068634 13.046751 11.520520 9.212917 44 H 5.528258 6.684882 8.665981 8.017175 5.814923 45 H 4.821019 5.454522 7.177336 6.353661 4.313652 46 H 5.806216 6.818428 8.372648 6.278766 3.955121 47 H 5.431118 6.955496 8.830813 7.476292 5.102226 48 H 6.719070 8.079681 9.865101 7.988542 5.618511 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118871 1.768567 0.000000 46 H 3.380579 6.440116 6.187556 4.648968 4.321503 47 H 4.729873 6.819840 6.074912 4.773850 4.900836 48 H 3.322966 5.107479 4.707066 4.427742 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246438456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848167719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 -0.000020 0.000023 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1672. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1672. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2881 2720. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 0.000001179 -0.000000267 2 9 0.000001226 0.000001529 0.000000543 3 9 0.000000519 0.000000456 0.000000259 4 8 0.000000034 -0.000000141 0.000000028 5 7 0.000001020 -0.000000182 0.000000769 6 7 0.000001282 -0.000000963 0.000000599 7 7 0.000002115 -0.000000693 0.000001031 8 7 -0.000000617 0.000000047 -0.000000315 9 7 -0.000002331 -0.000003058 -0.000000989 10 6 0.000001669 -0.000000835 0.000001142 11 6 0.000001827 -0.000000078 0.000000999 12 6 0.000000831 0.000000198 0.000000407 13 6 0.000000229 0.000000531 0.000000184 14 6 0.000000067 0.000001007 -0.000000124 15 6 -0.000000599 0.000001171 -0.000000403 16 6 -0.000000445 0.000000760 -0.000000206 17 6 -0.000000560 0.000000545 -0.000000369 18 6 -0.000000755 -0.000000043 -0.000000430 19 6 -0.000002089 -0.000002595 -0.000000879 20 6 -0.000001112 -0.000000661 -0.000000553 21 6 -0.000001159 -0.000000896 -0.000000556 22 6 -0.000001507 -0.000001481 -0.000000709 23 6 -0.000001714 -0.000001910 -0.000000728 24 6 -0.000001735 -0.000001676 -0.000000775 25 6 -0.000001284 -0.000001158 -0.000000583 26 6 0.000000646 0.000000677 0.000000226 27 6 0.000000437 0.000000415 0.000000262 28 6 0.000000687 0.000000785 0.000000208 29 6 0.000001169 0.000001234 0.000000518 30 6 0.000001307 0.000001511 0.000000632 31 6 0.000001058 0.000001309 0.000000363 32 1 0.000001749 -0.000001590 0.000001078 33 1 0.000002061 0.000000513 0.000001038 34 1 -0.000000282 -0.000000312 -0.000000161 35 1 0.000000225 0.000001425 0.000000007 36 1 -0.000000741 0.000000517 -0.000000426 37 1 -0.000001023 -0.000000549 -0.000000481 38 1 -0.000001574 -0.000001662 -0.000000686 39 1 -0.000001815 -0.000002052 -0.000000789 40 1 -0.000001270 -0.000000945 -0.000000585 41 1 0.000000120 0.000000031 0.000000093 42 1 0.000001343 0.000001462 0.000000591 43 1 0.000001645 0.000001959 0.000000713 44 1 0.000001095 0.000000619 0.000000512 45 1 0.000000610 -0.000000152 0.000000307 46 1 -0.000000877 0.000000763 -0.000000544 47 1 -0.000000848 0.000001580 -0.000000593 48 1 -0.000000375 0.000001410 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000038 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.77D-11 DEPred=-1.94D-11 R= 9.15D-01 Trust test= 9.15D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.43101301D-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= 1.67554878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 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0.00000 0.00000 -1.01508 D48 0.07562 0.00000 0.00000 0.00000 0.00000 0.07562 D49 -3.07067 0.00000 0.00000 0.00000 0.00000 -3.07067 D50 2.16634 0.00000 0.00000 0.00000 0.00000 2.16634 D51 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D52 -2.01397 -0.00000 0.00000 0.00000 0.00000 -2.01397 D53 1.12293 -0.00000 0.00000 -0.00000 -0.00000 1.12293 D54 1.01670 0.00000 0.00000 0.00000 0.00000 1.01671 D55 3.11232 0.00000 0.00000 0.00000 0.00000 3.11233 D56 -1.07349 0.00000 0.00000 0.00000 0.00000 -1.07348 D57 -1.10933 -0.00000 0.00000 0.00001 0.00001 -1.10932 D58 0.98629 -0.00000 0.00000 0.00001 0.00001 0.98630 D59 3.08367 0.00000 0.00000 0.00001 0.00001 3.08367 D60 3.09220 -0.00000 0.00000 0.00000 0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 0.00000 0.00000 1.00201 D63 2.29731 -0.00000 0.00000 -0.00005 -0.00005 2.29726 D64 -0.85193 -0.00000 0.00000 -0.00004 -0.00004 -0.85197 D65 -1.84656 -0.00000 0.00000 -0.00005 -0.00005 -1.84662 D66 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-0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.534889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900779 8.090886 6.694025 2 9 0 -1.723586 11.016828 3.033684 3 9 0 2.311110 9.211236 -0.086294 4 8 0 1.182478 8.320976 4.470146 5 7 0 1.081506 11.278845 4.989415 6 7 0 2.355123 11.067844 5.378276 7 7 0 2.183425 13.004728 4.225255 8 7 0 -0.474352 7.323283 6.509524 9 7 0 3.564402 4.010953 12.041759 10 6 0 2.971812 12.129566 4.897541 11 6 0 1.001199 12.430698 4.300998 12 6 0 0.044758 10.309833 5.235364 13 6 0 0.064245 9.133182 4.230343 14 6 0 -1.252283 8.309440 4.388234 15 6 0 -1.246102 7.079319 3.480138 16 6 0 -1.420537 7.885676 5.816487 17 6 0 -2.169488 7.369045 8.064589 18 6 0 -0.874047 7.026987 7.792594 19 6 0 2.813706 4.524019 11.323193 20 6 0 0.071485 6.388576 8.713487 21 6 0 -0.191024 6.312019 10.084741 22 6 0 0.701856 5.700229 10.942724 23 6 0 1.886962 5.155091 10.439293 24 6 0 2.162947 5.231802 9.071933 25 6 0 1.260642 5.843262 8.221560 26 6 0 0.183188 9.635532 2.803988 27 6 0 1.216707 9.193203 1.985010 28 6 0 1.305881 9.653691 0.684419 29 6 0 0.399086 10.549135 0.148831 30 6 0 -0.633367 11.001681 0.958244 31 6 0 -0.719160 10.539108 2.255732 32 1 0 4.028165 12.281105 5.043879 33 1 0 0.073617 12.798900 3.895148 34 1 0 1.028597 7.882534 5.322475 35 1 0 -2.084128 8.959707 4.117369 36 1 0 -2.727592 7.220918 8.972602 37 1 0 -1.093585 6.747560 10.489842 38 1 0 0.493951 5.647146 12.001437 39 1 0 3.079403 4.810815 8.684720 40 1 0 1.467095 5.898008 7.163127 41 1 0 1.944578 8.498225 2.371702 42 1 0 0.505979 10.884625 -0.871755 43 1 0 -1.366782 11.708169 0.598849 44 1 0 -0.910076 10.827573 5.197691 45 1 0 0.190111 9.913139 6.237514 46 1 0 -0.387984 6.452608 3.714445 47 1 0 -2.155276 6.497303 3.620384 48 1 0 -1.183225 7.378010 2.435294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831668 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655273 4.216189 4.777815 0.000000 5 N 5.378417 3.429589 5.616917 3.004800 0.000000 6 N 6.182069 4.704847 5.771521 3.121711 1.348271 7 N 7.489312 4.542722 5.744244 4.795768 2.185598 8 N 2.551627 5.223440 7.404592 2.810613 4.514188 9 N 9.329667 12.577382 13.255315 9.032121 10.427012 10 C 7.350212 5.172902 5.813070 4.229626 2.074952 11 C 6.307612 3.321079 5.597243 4.117193 1.344296 12 C 3.965805 2.911061 5.887555 2.415681 1.440250 13 C 3.993430 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753704 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296261 17 C 1.712975 6.230181 9.481894 5.006183 5.942406 18 C 2.538971 6.267995 8.774568 4.116111 5.455299 19 C 8.173559 11.465581 12.344999 8.002628 9.420453 20 C 3.976234 7.543418 9.508916 4.793164 6.229252 21 C 4.690852 8.614023 10.868123 6.119322 7.228488 22 C 6.061820 9.833713 11.685723 6.999542 8.167434 23 C 6.750436 10.111333 11.288055 6.793368 8.237128 24 C 6.282525 9.221286 9.986539 5.628567 7.375852 25 C 4.970171 7.911097 9.025917 4.496475 6.326485 26 C 5.198959 2.365698 3.614112 2.345787 2.878115 27 C 6.351662 3.615334 2.342722 2.633980 3.659867 28 C 7.500247 4.068766 1.341734 4.015355 4.607001 29 C 7.731214 3.612043 2.345440 4.924648 4.942614 30 C 6.820049 2.344409 3.600930 4.776706 4.389527 31 C 5.518306 1.357313 4.053500 3.666056 3.355985 32 H 8.263848 6.222694 6.220213 4.910165 3.112924 33 H 6.232667 2.673545 5.807718 4.648870 2.126930 34 H 4.167080 4.757823 5.715337 0.970761 3.413013 35 H 2.839177 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119530 10.555258 6.063900 6.844105 37 H 4.413467 8.614978 11.380523 6.625168 7.451057 38 H 6.757564 10.685109 12.732559 8.021458 9.012752 39 H 7.105231 9.670445 9.843001 5.803636 7.712475 40 H 4.909897 7.309928 8.015232 3.633721 5.816107 41 H 6.505834 4.498556 2.585436 2.239571 3.915247 42 H 8.755113 4.498988 2.583733 5.963711 5.902538 43 H 7.251832 2.556107 4.497887 5.740971 5.045346 44 H 3.700185 2.319600 6.396021 3.345315 2.052662 45 H 3.616989 3.891644 6.706851 2.577472 2.053652 46 H 4.228001 4.804099 5.416711 2.555041 5.203606 47 H 3.541547 4.577847 6.407301 3.897241 5.934151 48 H 4.647039 3.727071 4.682895 3.259809 5.183537 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827773 6.675364 0.000000 9 N 9.780802 11.995534 7.608462 0.000000 10 C 1.318584 1.356256 6.129836 10.830647 0.000000 11 C 2.202501 1.316399 5.756781 11.720986 2.080831 12 C 2.435732 3.585620 3.288228 9.919214 3.463119 13 C 3.210730 4.413595 2.959812 9.975298 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718019 15 C 5.699130 6.886750 3.135649 10.288692 6.730886 16 C 4.957200 6.459509 1.300712 8.866629 6.176390 17 C 6.431912 8.090071 2.300827 7.744170 7.689325 18 C 5.708327 7.603119 1.376160 6.844831 7.014861 19 C 8.852908 11.077021 6.466731 1.158931 9.957829 20 C 6.183380 8.269098 2.455416 5.378751 7.478790 21 C 7.159019 9.206733 3.726273 4.819549 8.411565 22 C 7.906179 10.033700 4.865289 3.500815 9.112262 23 C 7.797032 10.015935 5.071483 2.586650 8.973919 24 C 6.909372 9.160190 4.230316 3.503487 8.103022 25 C 6.048009 8.252792 2.851620 4.822716 7.314016 26 C 3.660024 4.168025 4.416996 11.331590 4.287143 27 C 4.040361 4.525589 5.179528 11.554462 4.492822 28 C 5.013285 4.953489 6.521646 12.881404 5.162913 29 C 5.607338 5.082424 7.185223 13.935882 5.627337 30 C 5.335928 4.756036 6.661277 13.759937 5.457792 31 C 4.413735 4.287575 5.338184 12.519267 4.809572 32 H 2.093536 2.144024 6.855711 10.843469 1.077154 33 H 3.225135 2.145373 6.092423 12.481221 3.138842 34 H 3.450940 5.364177 1.995170 8.158935 4.689769 35 H 5.073567 5.880973 3.315369 10.917511 6.018239 36 H 7.317924 8.950299 3.339809 7.701480 8.554774 37 H 7.529047 9.441186 4.069132 5.620882 8.761694 38 H 8.758664 10.837774 5.823071 3.479429 9.931108 39 H 7.113899 9.371756 4.865506 3.484927 8.241263 40 H 5.540892 7.723321 2.495560 5.635666 6.799218 41 H 3.976301 4.878655 4.934904 10.782831 4.541113 42 H 6.520413 5.769590 8.253938 14.945239 6.396482 43 H 6.091430 5.237925 7.413484 14.645953 6.122069 44 H 3.279004 3.905814 3.767069 10.645588 4.105402 45 H 2.599791 4.192900 2.687537 8.939290 3.800781 46 H 5.620798 7.057149 2.928823 9.535576 6.701925 47 H 6.657607 7.844538 3.443092 10.479324 7.722729 48 H 5.898807 6.796929 4.135800 11.232151 6.775269 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428773 1.547565 0.000000 14 C 4.697931 2.530123 1.561002 0.000000 15 C 5.861862 3.896583 2.549151 1.529011 0.000000 16 C 5.368308 2.891597 2.505335 1.499263 2.477734 17 C 7.059617 4.642805 4.775268 3.903996 4.685485 18 C 6.701334 4.261538 4.243357 3.657514 4.328792 19 C 10.729025 8.843324 8.894518 8.885681 9.193754 20 C 7.539341 5.241594 5.256567 4.914254 5.440690 21 C 8.503606 6.289243 6.503699 6.129123 6.732215 22 C 9.460515 7.365744 7.566226 7.320381 7.834961 23 C 9.560214 7.552878 7.595957 7.511330 7.870742 24 C 8.714102 6.707637 6.562493 6.562978 6.804638 25 C 7.670230 5.508720 5.308932 5.204922 5.503879 26 C 3.274620 2.526942 1.516902 2.515738 3.005707 27 C 3.986428 3.631132 2.524537 3.557026 3.573421 28 C 4.569928 4.767814 3.792909 4.697814 4.577778 29 C 4.598186 5.104472 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120381 4.448607 5.126785 6.639814 7.571114 33 H 1.077356 2.827095 3.681024 4.707059 5.884514 34 H 4.661541 2.620555 1.920117 2.501494 3.035394 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929033 5.585183 5.825816 4.937392 5.690520 37 H 8.659559 6.449431 6.798021 6.300339 7.019207 38 H 10.274757 8.229348 8.528013 8.252151 8.814275 39 H 9.033192 7.165635 6.900399 7.033041 7.137491 40 H 7.147368 5.020310 4.586454 4.572750 4.724546 41 H 4.480680 3.884816 2.719074 3.784436 3.663654 42 H 5.421527 6.151423 5.412401 6.114782 6.040622 43 H 4.453683 5.044310 4.676125 5.091554 5.453682 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206704 46 H 6.165341 4.168771 2.766973 2.156114 1.088133 47 H 6.755127 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717082 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306027 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934829 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192412 5.727865 10.277356 6.743692 27 C 4.831655 7.194105 6.541542 10.561882 7.379015 28 C 6.074318 8.471404 7.885290 11.906745 8.755035 29 C 6.521301 8.908971 8.511963 12.922801 9.527377 30 C 5.825088 8.127475 7.909770 12.699393 9.051041 31 C 4.495732 6.774627 6.558645 11.440336 7.717165 32 H 7.043087 8.465455 7.693691 10.053710 7.990196 33 H 5.483048 7.204102 7.028736 11.452406 8.019267 34 H 2.498463 4.243890 3.233188 7.104565 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725007 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114038 6.284525 9.832542 6.940989 42 H 7.578769 9.968734 9.584194 13.946314 10.596231 43 H 6.468237 8.672348 8.596873 13.568348 9.808876 44 H 3.049301 4.665473 4.602094 9.545843 5.747084 45 H 2.623367 3.921520 3.446821 7.860661 4.308951 46 H 2.745620 4.789297 4.146983 8.477224 5.020522 47 H 2.700053 4.528918 4.396527 9.376454 5.559675 48 H 3.427317 5.715046 5.377682 10.154578 6.478347 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055090 9.015269 7.911979 6.700172 27 C 8.711405 9.628426 9.393108 8.173894 7.079449 28 C 10.088287 11.010337 10.757909 9.520402 8.445703 29 C 10.817749 11.836878 11.713372 10.535985 9.383841 30 C 10.270421 11.383236 11.420375 10.341316 9.107816 31 C 8.912946 10.044794 10.136577 9.106846 7.846126 32 H 8.879292 9.442915 9.191045 8.330482 7.694327 33 H 8.969990 10.022682 10.224572 9.403477 8.276942 34 H 5.160733 6.037914 5.861532 4.729858 3.552065 35 H 6.797325 8.060483 8.379224 7.515493 6.143623 36 H 2.914984 4.237333 5.264307 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296460 9.101404 8.733034 7.457231 6.460451 42 H 11.892828 12.903420 12.754390 11.557547 10.424646 43 H 10.976475 12.139620 12.262301 11.233676 9.970267 44 H 6.692572 7.867235 8.214308 7.467655 6.220865 45 H 5.283416 6.336363 6.570637 5.817296 4.652566 46 H 6.374891 7.348595 7.216821 6.058077 4.837702 47 H 6.758738 7.900329 8.039822 7.068800 5.767763 48 H 7.786837 8.873829 8.856151 7.736152 6.465973 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176874 5.176496 5.772264 6.334938 6.329236 33 H 3.348064 4.237491 4.660428 4.382039 3.515000 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235662 8.262798 9.533166 9.935395 9.105486 37 H 8.309205 9.146080 10.504729 11.118298 10.448000 38 H 10.029799 10.650151 12.032727 12.826643 12.324529 39 H 8.139347 8.219554 9.518594 10.628914 10.574021 40 H 5.883841 6.142792 7.490313 8.483747 8.304215 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433508 5.670019 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324559 47 H 3.997925 4.616557 5.528316 5.915555 5.449094 48 H 2.664475 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774549 0.000000 33 H 2.902213 4.150439 0.000000 34 H 4.417800 5.331271 5.207678 0.000000 35 H 2.797024 7.017852 4.409609 3.507370 0.000000 36 H 7.756322 9.310242 8.046192 5.279215 5.197184 37 H 9.072850 9.301127 9.026133 5.700307 6.817858 38 H 10.971860 10.242446 10.818327 7.063380 8.931858 39 H 9.411393 8.364276 9.786943 4.994592 8.045872 40 H 7.099440 7.196820 7.761686 2.742010 5.591228 41 H 3.357700 5.078588 4.931246 3.150422 4.414837 42 H 3.376613 7.025004 5.155070 6.903200 5.941828 43 H 2.128704 7.013702 3.758994 6.533451 4.522014 44 H 2.962227 5.150013 2.559375 3.528070 2.456505 45 H 4.131973 4.665050 3.718584 2.379855 3.252109 46 H 4.351667 7.432439 6.365623 2.576267 3.053654 47 H 4.501211 8.585666 6.689812 3.866915 2.513064 48 H 3.200022 7.616012 5.752988 3.671854 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293859 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469165 0.000000 41 H 8.187341 8.843045 10.147155 7.398582 5.472373 42 H 10.990455 12.196712 13.897856 11.612058 9.505231 43 H 9.597238 11.068606 13.046738 11.520563 9.212957 44 H 5.528225 6.684837 8.665972 8.017274 5.815022 45 H 4.820970 5.454453 7.177313 6.353781 4.313782 46 H 5.806228 6.818422 8.372624 6.278686 3.955035 47 H 5.431151 6.955521 8.830811 7.476203 5.102132 48 H 6.719087 8.079680 9.865085 7.988480 5.618451 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648970 4.321498 47 H 4.729873 6.819838 6.074910 4.773852 4.900831 48 H 3.322962 5.107479 4.707070 4.427745 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244437997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846167220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000014 0.000023 -0.000026 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2570 454. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 0.000001166 -0.000000239 2 9 0.000001259 0.000001523 0.000000497 3 9 0.000000601 0.000000436 0.000000215 4 8 -0.000000146 -0.000000143 -0.000000058 5 7 0.000001453 -0.000000196 0.000000576 6 7 0.000001073 -0.000000867 0.000000848 7 7 0.000001982 -0.000000394 0.000001303 8 7 -0.000000609 0.000000186 -0.000000344 9 7 -0.000002309 -0.000003102 -0.000000937 10 6 0.000001701 -0.000001288 0.000000823 11 6 0.000001860 0.000000035 0.000000982 12 6 0.000000793 0.000000143 0.000000436 13 6 0.000000432 0.000000368 0.000000066 14 6 -0.000000195 0.000000971 -0.000000096 15 6 -0.000000553 0.000001231 -0.000000433 16 6 -0.000000174 0.000000667 -0.000000316 17 6 -0.000000676 0.000000439 -0.000000387 18 6 -0.000000778 -0.000000008 -0.000000343 19 6 -0.000002007 -0.000002540 -0.000000842 20 6 -0.000001103 -0.000000679 -0.000000550 21 6 -0.000001230 -0.000000881 -0.000000593 22 6 -0.000001526 -0.000001527 -0.000000615 23 6 -0.000001786 -0.000001921 -0.000000812 24 6 -0.000001567 -0.000001749 -0.000000721 25 6 -0.000001407 -0.000001027 -0.000000616 26 6 0.000000538 0.000000801 0.000000295 27 6 0.000000426 0.000000487 0.000000173 28 6 0.000000710 0.000000676 0.000000426 29 6 0.000001092 0.000001314 0.000000481 30 6 0.000001311 0.000001553 0.000000544 31 6 0.000001104 0.000001168 0.000000517 32 1 0.000001716 -0.000001569 0.000001064 33 1 0.000001998 0.000000468 0.000001049 34 1 -0.000000273 -0.000000265 -0.000000085 35 1 0.000000295 0.000001417 0.000000015 36 1 -0.000000745 0.000000560 -0.000000450 37 1 -0.000001012 -0.000000598 -0.000000494 38 1 -0.000001580 -0.000001673 -0.000000698 39 1 -0.000001827 -0.000002023 -0.000000791 40 1 -0.000001256 -0.000000919 -0.000000605 41 1 0.000000123 0.000000002 0.000000027 42 1 0.000001330 0.000001472 0.000000571 43 1 0.000001661 0.000001959 0.000000702 44 1 0.000001055 0.000000627 0.000000511 45 1 0.000000595 -0.000000082 0.000000353 46 1 -0.000000870 0.000000747 -0.000000528 47 1 -0.000000843 0.000001586 -0.000000602 48 1 -0.000000422 0.000001448 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000001037 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 0.000000038 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 2.46D-11 DEPred=-2.53D-11 R=-9.69D-01 Trust test=-9.69D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.17085456D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51521 0.48479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 -0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94021 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 -0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 0.00000 2.09088 A55 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09258 -0.00000 -0.00000 0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 -0.00000 0.00000 2.08048 A65 2.09508 -0.00000 -0.00000 0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 -0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 -0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 0.00000 -0.00000 0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 0.00000 2.13874 A75 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 -0.00000 0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 -0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13458 -0.00000 -0.00001 0.00000 -0.00000 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 -0.00000 0.00000 -0.00000 -3.11531 D5 1.20136 -0.00000 -0.00001 -0.00000 -0.00001 1.20135 D6 -0.89671 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0.00000 -0.00000 0.00000 -0.00807 D80 3.11661 0.00000 0.00000 -0.00000 0.00000 3.11661 D81 -3.13666 -0.00000 -0.00000 0.00000 -0.00000 -3.13666 D82 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00231 D83 0.00505 -0.00000 -0.00000 0.00000 -0.00000 0.00505 D84 3.13941 0.00000 -0.00000 0.00000 -0.00000 3.13941 D85 0.00540 0.00000 -0.00000 0.00000 -0.00000 0.00540 D86 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D87 -3.11947 0.00000 -0.00000 0.00000 -0.00000 -3.11947 D88 0.01369 -0.00000 -0.00000 0.00000 -0.00000 0.01369 D89 3.13958 -0.00000 -0.00000 -0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00637 D92 -3.13285 0.00000 -0.00000 0.00000 -0.00000 -3.13285 D93 3.14063 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D95 -0.00334 0.00000 0.00000 -0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 -0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.707112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090858 6.694015 2 9 0 -1.723576 11.016839 3.033697 3 9 0 2.311095 9.211233 -0.086304 4 8 0 1.182472 8.320959 4.470135 5 7 0 1.081522 11.278829 4.989414 6 7 0 2.355143 11.067816 5.378255 7 7 0 2.183442 13.004715 4.225260 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564414 4.010996 12.041775 10 6 0 2.971832 12.129539 4.897524 11 6 0 1.001213 12.430692 4.301012 12 6 0 0.044771 10.309822 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246121 7.079325 3.480131 16 6 0 -1.420541 7.885671 5.816484 17 6 0 -2.169501 7.369018 8.064579 18 6 0 -0.874054 7.026979 7.792591 19 6 0 2.813714 4.524053 11.323205 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191045 6.311992 10.084737 22 6 0 0.701839 5.700212 10.942723 23 6 0 1.886967 5.155113 10.439301 24 6 0 2.162968 5.231852 9.071946 25 6 0 1.260660 5.843301 8.221570 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216699 9.193198 1.985004 28 6 0 1.305872 9.653691 0.684415 29 6 0 0.399082 10.549144 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028188 12.281070 5.043849 33 1 0 0.073628 12.798905 3.895179 34 1 0 1.028595 7.882522 5.322469 35 1 0 -2.084130 8.959717 4.117375 36 1 0 -2.727609 7.220881 8.972588 37 1 0 -1.093624 6.747502 10.489831 38 1 0 0.493920 5.647108 12.001433 39 1 0 3.079442 4.810895 8.684740 40 1 0 1.467126 5.898068 7.163140 41 1 0 1.944566 8.498212 2.371690 42 1 0 0.505974 10.884639 -0.871750 43 1 0 -1.366776 11.708190 0.598864 44 1 0 -0.910060 10.827567 5.197701 45 1 0 0.190127 9.913124 6.237514 46 1 0 -0.388006 6.452608 3.714429 47 1 0 -2.155298 6.497315 3.620379 48 1 0 -1.183248 7.378022 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831680 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378443 3.429584 5.616914 3.004803 0.000000 6 N 6.182099 4.704838 5.771502 3.121708 1.348271 7 N 7.489337 4.542715 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514178 9 N 9.329667 12.577366 13.255322 9.032118 10.426982 10 C 7.350241 5.172892 5.813056 4.229628 2.074952 11 C 6.307635 3.321076 5.597253 4.117203 1.344296 12 C 3.965829 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230186 9.481897 5.006190 5.942425 18 C 2.538971 6.267994 8.774572 4.116114 5.455301 19 C 8.173560 11.465567 12.345006 8.002625 9.420425 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614024 10.868135 6.119334 7.228500 22 C 6.061819 9.833710 11.685735 6.999551 8.167436 23 C 6.750436 10.111321 11.288062 6.793366 8.237105 24 C 6.282526 9.221267 9.986539 5.628554 7.375807 25 C 4.970172 7.911080 9.025915 4.496461 6.326444 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942608 30 C 6.820055 2.344409 3.600930 4.776706 4.389521 31 C 5.518315 1.357313 4.053500 3.666056 3.355979 32 H 8.263879 6.222683 6.220191 4.910165 3.112923 33 H 6.232685 2.673547 5.807741 4.648882 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119537 10.555262 6.063908 6.844128 37 H 4.413466 8.614988 11.380541 6.625189 7.451093 38 H 6.757563 10.685110 12.732575 8.021473 9.012767 39 H 7.105233 9.670419 9.842994 5.803614 7.712411 40 H 4.909899 7.309904 8.015221 3.633690 5.816044 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498987 2.583733 5.963711 5.902532 43 H 7.251839 2.556107 4.497887 5.740971 5.045339 44 H 3.700209 2.319600 6.396021 3.345315 2.052662 45 H 3.617019 3.891644 6.706849 2.577473 2.053653 46 H 4.227989 4.804098 5.416708 2.555040 5.203606 47 H 3.541522 4.577847 6.407301 3.897240 5.934151 48 H 4.647025 3.727068 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675355 0.000000 9 N 9.780774 11.995498 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830615 0.000000 11 C 2.202501 1.316399 5.756771 11.720950 2.080831 12 C 2.435732 3.585620 3.288216 9.919188 3.463119 13 C 3.210725 4.413598 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465271 10.012689 5.718017 15 C 5.699125 6.886752 3.135661 10.288714 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176394 17 C 6.431939 8.090090 2.300827 7.744171 7.689350 18 C 5.708335 7.603121 1.376160 6.844831 7.014868 19 C 8.852884 11.076989 6.466732 1.158931 9.957801 20 C 6.183378 8.269089 2.455416 5.378751 7.478787 21 C 7.159043 9.206747 3.726274 4.819549 8.411589 22 C 7.906193 10.033704 4.865290 3.500815 9.112275 23 C 7.797014 10.015909 5.071484 2.586650 8.973898 24 C 6.909324 9.160141 4.230316 3.503487 8.102972 25 C 6.047965 8.252749 2.851619 4.822716 7.313972 26 C 3.660012 4.168026 4.416994 11.331584 4.287134 27 C 4.040346 4.525594 5.179528 11.554463 4.492812 28 C 5.013267 4.953491 6.521648 12.881406 5.162899 29 C 5.607320 5.082422 7.185223 13.935880 5.627321 30 C 5.335913 4.756030 6.661275 13.759930 5.457777 31 C 4.413722 4.287571 5.338181 12.519258 4.809560 32 H 2.093536 2.144024 6.855706 10.843439 1.077154 33 H 3.225135 2.145373 6.092412 12.481184 3.138843 34 H 3.450933 5.364177 1.995170 8.158932 4.689766 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317957 8.950322 3.339809 7.701482 8.554806 37 H 7.529098 9.441225 4.069135 5.620882 8.761745 38 H 8.758693 10.837791 5.823073 3.479429 9.931137 39 H 7.113825 9.371684 4.865505 3.484928 8.241185 40 H 5.540819 7.723255 2.495557 5.635666 6.799146 41 H 3.976289 4.878663 4.934906 10.782836 4.541107 42 H 6.520394 5.769587 8.253938 14.945239 6.396464 43 H 6.091415 5.237917 7.413481 14.645943 6.122053 44 H 3.279005 3.905812 3.767055 10.645558 4.105402 45 H 2.599795 4.192899 2.687523 8.939260 3.800783 46 H 5.620794 7.057152 2.928839 9.535606 6.701923 47 H 6.657604 7.844540 3.443105 10.479351 7.722727 48 H 5.898800 6.796931 4.135810 11.232174 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059632 4.642820 4.775275 3.903996 4.685479 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728993 8.843300 8.894510 8.885684 9.193774 20 C 7.539329 5.241584 5.256565 4.914256 5.440701 21 C 8.503613 6.289249 6.503707 6.129126 6.732221 22 C 9.460513 7.365743 7.566230 7.320384 7.834972 23 C 9.560187 7.552857 7.595951 7.511333 7.870761 24 C 8.714057 6.707600 6.562477 6.562980 6.804663 25 C 7.670189 5.508685 5.308916 5.204923 5.503903 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571109 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929051 5.585201 5.825824 4.937391 5.690512 37 H 8.659589 6.449456 6.798038 6.300343 7.019207 38 H 10.274766 8.229356 8.528022 8.252155 8.814282 39 H 9.033128 7.165585 6.900375 7.033042 7.137522 40 H 7.147308 5.020257 4.586426 4.572750 4.724578 41 H 4.480692 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699387 9.051040 31 C 4.495733 6.774632 6.558645 11.440328 7.717163 32 H 7.043092 8.465483 7.693701 10.053684 7.990197 33 H 5.483048 7.204109 7.028730 11.452372 8.019252 34 H 2.498466 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284529 9.832547 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568339 9.808873 44 H 3.049301 4.665484 4.602089 9.545815 5.747070 45 H 2.623373 3.921541 3.446821 7.860633 4.308939 46 H 2.745621 4.789293 4.146993 8.477252 5.020539 47 H 2.700052 4.528905 4.396531 9.376480 5.559688 48 H 3.427317 5.715040 5.377687 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055095 9.015265 7.911967 6.700160 27 C 8.711415 9.628435 9.393110 8.173887 7.079441 28 C 10.088298 11.010346 10.757911 9.520396 8.445698 29 C 10.817757 11.836885 11.713372 10.535978 9.383834 30 C 10.270426 11.383239 11.420370 10.341304 9.107805 31 C 8.912951 10.044795 10.136570 9.106831 7.846113 32 H 8.879322 9.442934 9.191027 8.330431 7.694283 33 H 8.969990 10.022672 10.224543 9.403433 8.276903 34 H 5.160745 6.037922 5.861530 4.729845 3.552051 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101416 8.733039 7.457227 6.460446 42 H 11.892836 12.903427 12.754391 11.557540 10.424639 43 H 10.976479 12.139621 12.262294 11.233663 9.970255 44 H 6.692572 7.867228 8.214284 7.467618 6.220830 45 H 5.283424 6.336361 6.570612 5.817252 4.652524 46 H 6.374903 7.348611 7.216847 6.058110 4.837733 47 H 6.758740 7.900338 8.039845 7.068834 5.767795 48 H 7.786844 8.873840 8.856170 7.736177 6.465996 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176482 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515015 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235668 8.262803 9.533170 9.935399 9.105491 37 H 8.309221 9.146098 10.504746 11.118313 10.448013 38 H 10.029809 10.650164 12.032741 12.826654 12.324535 39 H 8.139327 8.219540 9.518582 10.628900 10.574002 40 H 5.883820 6.142775 7.490299 8.483732 8.304197 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331267 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756328 9.310279 8.046201 5.279224 5.197183 37 H 9.072863 9.301186 9.026151 5.700327 6.817859 38 H 10.971866 10.242483 10.818326 7.063392 8.931858 39 H 9.411371 8.364192 9.786884 4.994570 8.045870 40 H 7.099418 7.196745 7.761633 2.741977 5.591225 41 H 3.357700 5.078576 4.931266 3.150424 4.414838 42 H 3.376613 7.024979 5.155090 6.903201 5.941829 43 H 2.128704 7.013681 3.759004 6.533451 4.522015 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379849 3.252111 46 H 4.351665 7.432436 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279478 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941991 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843065 10.147172 7.398570 5.472357 42 H 10.990458 12.196727 13.897867 11.612045 9.505218 43 H 9.597242 11.068617 13.046742 11.520543 9.212939 44 H 5.528240 6.684854 8.665973 8.017226 5.814975 45 H 4.820994 5.454483 7.177321 6.353723 4.313720 46 H 5.806222 6.818426 8.372637 6.278725 3.955077 47 H 5.431135 6.955510 8.830814 7.476247 5.102177 48 H 6.719079 8.079681 9.865093 7.988510 5.618481 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729873 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245713537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847442777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 -0.000011 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3096 1663. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000001137 -0.000000240 2 9 0.000001243 0.000001520 0.000000513 3 9 0.000000543 0.000000457 0.000000248 4 8 -0.000000066 -0.000000142 -0.000000008 5 7 0.000001336 -0.000000257 0.000000725 6 7 0.000001075 -0.000000847 0.000000693 7 7 0.000002144 -0.000000464 0.000001133 8 7 -0.000000549 0.000000171 -0.000000589 9 7 -0.000002364 -0.000003062 -0.000001003 10 6 0.000001674 -0.000001130 0.000001024 11 6 0.000001772 -0.000000105 0.000001000 12 6 0.000000829 0.000000218 0.000000427 13 6 0.000000317 0.000000441 0.000000130 14 6 -0.000000083 0.000000965 -0.000000051 15 6 -0.000000578 0.000001206 -0.000000424 16 6 -0.000000385 0.000000749 -0.000000245 17 6 -0.000000802 0.000000581 -0.000000394 18 6 -0.000000877 -0.000000020 -0.000000315 19 6 -0.000002192 -0.000002460 -0.000001004 20 6 -0.000001073 -0.000000691 -0.000000501 21 6 -0.000001172 -0.000000928 -0.000000344 22 6 -0.000001321 -0.000001584 -0.000000744 23 6 -0.000001740 -0.000001930 -0.000000721 24 6 -0.000001653 -0.000001762 -0.000000498 25 6 -0.000001163 -0.000001183 -0.000000648 26 6 0.000000649 0.000000698 0.000000249 27 6 0.000000419 0.000000464 0.000000224 28 6 0.000000738 0.000000696 0.000000338 29 6 0.000001150 0.000001267 0.000000469 30 6 0.000001282 0.000001555 0.000000567 31 6 0.000001055 0.000001237 0.000000507 32 1 0.000001738 -0.000001567 0.000001070 33 1 0.000001999 0.000000512 0.000001012 34 1 -0.000000273 -0.000000275 -0.000000139 35 1 0.000000281 0.000001407 0.000000014 36 1 -0.000000733 0.000000531 -0.000000421 37 1 -0.000001035 -0.000000548 -0.000000509 38 1 -0.000001585 -0.000001643 -0.000000757 39 1 -0.000001874 -0.000002025 -0.000000808 40 1 -0.000001284 -0.000000926 -0.000000653 41 1 0.000000112 0.000000033 0.000000051 42 1 0.000001335 0.000001471 0.000000570 43 1 0.000001640 0.000001966 0.000000699 44 1 0.000001082 0.000000622 0.000000515 45 1 0.000000596 -0.000000115 0.000000314 46 1 -0.000000876 0.000000754 -0.000000541 47 1 -0.000000836 0.000001584 -0.000000602 48 1 -0.000000398 0.000001421 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000044 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 5.46D-12 DEPred=-1.71D-11 R=-3.20D-01 Trust test=-3.20D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.27724291D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.193779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900775 8.090894 6.694028 2 9 0 -1.723591 11.016822 3.033678 3 9 0 2.311118 9.211241 -0.086289 4 8 0 1.182479 8.320981 4.470149 5 7 0 1.081500 11.278848 4.989417 6 7 0 2.355115 11.067851 5.378286 7 7 0 2.183420 13.004731 4.225258 8 7 0 -0.474352 7.323280 6.509522 9 7 0 3.564400 4.010941 12.041753 10 6 0 2.971805 12.129573 4.897551 11 6 0 1.001194 12.430699 4.300996 12 6 0 0.044753 10.309836 5.235363 13 6 0 0.064244 9.133183 4.230343 14 6 0 -1.252282 8.309438 4.388233 15 6 0 -1.246096 7.079316 3.480139 16 6 0 -1.420536 7.885675 5.816486 17 6 0 -2.169484 7.369053 8.064592 18 6 0 -0.874046 7.026990 7.792594 19 6 0 2.813704 4.524010 11.323188 20 6 0 0.071486 6.388576 8.713487 21 6 0 -0.191013 6.312034 10.084743 22 6 0 0.701866 5.700241 10.942725 23 6 0 1.886962 5.155085 10.439289 24 6 0 2.162938 5.231781 9.071927 25 6 0 1.260634 5.843244 8.221556 26 6 0 0.183189 9.635532 2.803988 27 6 0 1.216710 9.193206 1.985013 28 6 0 1.305885 9.653692 0.684422 29 6 0 0.399089 10.549133 0.148830 30 6 0 -0.633368 11.001677 0.958241 31 6 0 -0.719161 10.539105 2.255729 32 1 0 4.028157 12.281115 5.043895 33 1 0 0.073614 12.798898 3.895139 34 1 0 1.028598 7.882538 5.322478 35 1 0 -2.084129 8.959703 4.117366 36 1 0 -2.727587 7.220930 8.972606 37 1 0 -1.093567 6.747589 10.489846 38 1 0 0.493968 5.647170 12.001440 39 1 0 3.079386 4.810780 8.684711 40 1 0 1.467079 5.897980 7.163120 41 1 0 1.944583 8.498231 2.371707 42 1 0 0.505982 10.884622 -0.871756 43 1 0 -1.366785 11.708162 0.598843 44 1 0 -0.910082 10.827574 5.197686 45 1 0 0.190102 9.913142 6.237514 46 1 0 -0.387977 6.452607 3.714447 47 1 0 -2.155269 6.497298 3.620383 48 1 0 -1.183218 7.378006 2.435295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831664 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655270 4.216188 4.777814 0.000000 5 N 5.378407 3.429592 5.616917 3.004798 0.000000 6 N 6.182057 4.704851 5.771526 3.121711 1.348271 7 N 7.489303 4.542728 5.744242 4.795765 2.185598 8 N 2.551627 5.223441 7.404591 2.810612 4.514190 9 N 9.329666 12.577386 13.255310 9.032120 10.427019 10 C 7.350200 5.172907 5.813074 4.229625 2.074952 11 C 6.307604 3.321083 5.597238 4.117190 1.344296 12 C 3.965796 2.911062 5.887555 2.415681 1.440249 13 C 3.993426 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753710 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962736 4.296260 17 C 1.712975 6.230178 9.481893 5.006181 5.942397 18 C 2.538970 6.267996 8.774567 4.116109 5.455296 19 C 8.173559 11.465585 12.344995 8.002627 9.420458 20 C 3.976234 7.543420 9.508914 4.793163 6.229252 21 C 4.690853 8.614020 10.868117 6.119316 7.228477 22 C 6.061820 9.833712 11.685716 6.999537 8.167427 23 C 6.750436 10.111337 11.288052 6.793367 8.237133 24 C 6.282525 9.221293 9.986540 5.628572 7.375867 25 C 4.970170 7.911104 9.025918 4.496481 6.326500 26 C 5.198957 2.365698 3.614112 2.345787 2.878116 27 C 6.351661 3.615334 2.342722 2.633979 3.659867 28 C 7.500246 4.068766 1.341734 4.015355 4.607002 29 C 7.731213 3.612043 2.345440 4.924647 4.942616 30 C 6.820047 2.344409 3.600930 4.776706 4.389530 31 C 5.518303 1.357313 4.053500 3.666055 3.355987 32 H 8.263835 6.222701 6.220220 4.910165 3.112924 33 H 6.232662 2.673547 5.807708 4.648866 2.126930 34 H 4.167077 4.757823 5.715336 0.970761 3.413012 35 H 2.839177 2.352893 6.087050 3.347110 4.019964 36 H 2.445148 7.119527 10.555258 6.063897 6.844095 37 H 4.413469 8.614971 11.380514 6.625157 7.451036 38 H 6.757565 10.685106 12.732550 8.021450 9.012739 39 H 7.105230 9.670456 9.843004 5.803646 7.712500 40 H 4.909895 7.309939 8.015238 3.633735 5.816133 41 H 6.505834 4.498556 2.585435 2.239570 3.915246 42 H 8.755113 4.498988 2.583733 5.963711 5.902540 43 H 7.251829 2.556107 4.497887 5.740971 5.045349 44 H 3.700177 2.319600 6.396019 3.345315 2.052662 45 H 3.616976 3.891644 6.706851 2.577473 2.053652 46 H 4.228006 4.804099 5.416712 2.555042 5.203605 47 H 3.541556 4.577845 6.407302 3.897241 5.934151 48 H 4.647044 3.727069 4.682896 3.259809 5.183537 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827773 6.675365 0.000000 9 N 9.780805 11.995540 7.608462 0.000000 10 C 1.318584 1.356256 6.129836 10.830650 0.000000 11 C 2.202501 1.316399 5.756783 11.720993 2.080831 12 C 2.435732 3.585620 3.288231 9.919221 3.463119 13 C 3.210732 4.413594 2.959813 9.975299 4.228170 14 C 4.647834 5.820343 2.465268 10.012685 5.718019 15 C 5.699131 6.886750 3.135646 10.288685 6.730887 16 C 4.957197 6.459507 1.300712 8.866629 6.176387 17 C 6.431900 8.090063 2.300828 7.744170 7.689313 18 C 5.708321 7.603116 1.376160 6.844831 7.014855 19 C 8.852911 11.077026 6.466731 1.158931 9.957831 20 C 6.183376 8.269097 2.455416 5.378750 7.478787 21 C 7.159002 9.206720 3.726272 4.819548 8.411548 22 C 7.906166 10.033691 4.865288 3.500814 9.112248 23 C 7.797033 10.015938 5.071483 2.586649 8.973920 24 C 6.909387 9.160206 4.230317 3.503486 8.103038 25 C 6.048023 8.252807 2.851621 4.822716 7.314030 26 C 3.660029 4.168025 4.416996 11.331590 4.287146 27 C 4.040366 4.525588 5.179527 11.554460 4.492825 28 C 5.013291 4.953489 6.521646 12.881402 5.162918 29 C 5.607345 5.082427 7.185223 13.935881 5.627344 30 C 5.335935 4.756040 6.661277 13.759938 5.457800 31 C 4.413741 4.287579 5.338185 12.519269 4.809578 32 H 2.093536 2.144024 6.855710 10.843471 1.077154 33 H 3.225135 2.145373 6.092426 12.481230 3.138843 34 H 3.450939 5.364175 1.995170 8.158935 4.689768 35 H 5.073568 5.880975 3.315369 10.917511 6.018241 36 H 7.317910 8.950288 3.339809 7.701480 8.554760 37 H 7.529019 9.441162 4.069131 5.620882 8.761664 38 H 8.758643 10.837756 5.823070 3.479428 9.931086 39 H 7.113927 9.371782 4.865507 3.484927 8.241291 40 H 5.540921 7.723347 2.495561 5.635666 6.799246 41 H 3.976305 4.878651 4.934903 10.782828 4.541114 42 H 6.520420 5.769593 8.253937 14.945238 6.396489 43 H 6.091437 5.237932 7.413484 14.645955 6.122077 44 H 3.279003 3.905815 3.767074 10.645597 4.105402 45 H 2.599789 4.192900 2.687540 8.939299 3.800780 46 H 5.620799 7.057148 2.928818 9.535567 6.701925 47 H 6.657608 7.844539 3.443088 10.479316 7.722730 48 H 5.898809 6.796930 4.135797 11.232144 6.775271 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428772 1.547565 0.000000 14 C 4.697932 2.530122 1.561002 0.000000 15 C 5.861862 3.896583 2.549151 1.529011 0.000000 16 C 5.368308 2.891596 2.505334 1.499263 2.477734 17 C 7.059611 4.642799 4.775265 3.903997 4.685488 18 C 6.701332 4.261537 4.243356 3.657514 4.328791 19 C 10.729031 8.843330 8.894519 8.885680 9.193748 20 C 7.539342 5.241597 5.256567 4.914254 5.440687 21 C 8.503597 6.289237 6.503695 6.129122 6.732216 22 C 9.460509 7.365741 7.566223 7.320380 7.834960 23 C 9.560219 7.552883 7.595958 7.511330 7.870737 24 C 8.714118 6.707650 6.562499 6.562978 6.804630 25 C 7.670245 5.508734 5.308938 5.204922 5.503872 26 C 3.274618 2.526942 1.516902 2.515738 3.005707 27 C 3.986425 3.631132 2.524537 3.557027 3.573422 28 C 4.569924 4.767813 3.792909 4.697815 4.577779 29 C 4.598185 5.104472 4.333103 5.071075 5.083687 30 C 3.985964 4.385460 3.832047 4.404095 4.703224 31 C 3.274274 3.084534 2.547438 3.131008 3.707692 32 H 3.120381 4.448607 5.126787 6.639815 7.571115 33 H 1.077356 2.827095 3.681021 4.707058 5.884512 34 H 4.661539 2.620556 1.920117 2.501494 3.035393 35 H 4.647661 2.757701 2.158325 1.090038 2.155043 36 H 7.929026 5.585176 5.825813 4.937393 5.690524 37 H 8.659540 6.449416 6.798012 6.300337 7.019210 38 H 10.274745 8.229341 8.528007 8.252150 8.814275 39 H 9.033216 7.165655 6.900409 7.033042 7.137480 40 H 7.147393 5.020332 4.586466 4.572751 4.724535 41 H 4.480674 3.884815 2.719074 3.784437 3.663655 42 H 5.421526 6.151423 5.412401 6.114782 6.040623 43 H 4.453686 5.044311 4.676125 5.091553 5.453682 44 H 2.650857 1.086822 2.180831 2.667082 4.136703 45 H 3.278119 1.087565 2.157061 2.841158 4.206704 46 H 6.165340 4.168771 2.766973 2.156114 1.088133 47 H 6.755127 4.688678 3.499455 2.165371 1.088581 48 H 5.812246 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717082 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219823 0.000000 21 C 4.712334 3.018717 2.496326 3.709326 1.398252 22 C 5.963140 4.394683 3.763918 2.447066 2.416751 23 C 6.306027 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934829 3.752697 2.447981 2.416780 25 C 4.140599 3.757451 2.478330 3.711136 1.397661 26 C 3.835241 6.192410 5.727865 10.277356 6.743692 27 C 4.831655 7.194103 6.541541 10.561880 7.379014 28 C 6.074318 8.471403 7.885289 11.906742 8.755033 29 C 6.521301 8.908970 8.511962 12.922800 9.527376 30 C 5.825087 8.127473 7.909769 12.699394 9.051041 31 C 4.495732 6.774625 6.558645 11.440338 7.717166 32 H 7.043084 8.465442 7.693683 10.053710 7.990191 33 H 5.483048 7.204099 7.028737 11.452414 8.019271 34 H 2.498462 4.243888 3.233186 7.104565 3.827130 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595795 2.931683 37 H 4.821042 2.725010 2.720556 4.572257 2.154459 38 H 6.850539 5.055456 4.635703 2.665087 3.396882 39 H 6.158815 5.871963 4.619208 2.667281 3.396724 40 H 3.755353 4.025084 2.674279 4.583378 2.142896 41 H 4.854457 7.114037 6.284523 9.832539 6.940987 42 H 7.578769 9.968734 9.584194 13.946312 10.596230 43 H 6.468237 8.672346 8.596873 13.568349 9.808876 44 H 3.049302 4.665469 4.602095 9.545851 5.747088 45 H 2.623365 3.921511 3.446819 7.860669 4.308953 46 H 2.745620 4.789300 4.146982 8.477216 5.020518 47 H 2.700054 4.528923 4.396527 9.376447 5.559673 48 H 3.427317 5.715049 5.377682 10.154572 6.478345 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012183 9.055086 9.015269 7.911984 6.700177 27 C 8.711399 9.628420 9.393107 8.173897 7.079452 28 C 10.088282 11.010332 10.757907 9.520404 8.445706 29 C 10.817745 11.836874 11.713371 10.535989 9.383845 30 C 10.270417 11.383233 11.420375 10.341321 9.107821 31 C 8.912942 10.044791 10.136578 9.106851 7.846132 32 H 8.879272 9.442897 9.191044 8.330498 7.694341 33 H 8.969985 10.022679 10.224579 9.403492 8.276957 34 H 5.160727 6.037910 5.861531 4.729863 3.552071 35 H 6.797325 8.060483 8.379224 7.515494 6.143625 36 H 2.914986 4.237335 5.264308 5.280512 4.285790 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296454 9.101398 8.733031 7.457233 6.460454 42 H 11.892823 12.903416 12.754389 11.557549 10.424649 43 H 10.976472 12.139618 12.262303 11.233682 9.970272 44 H 6.692569 7.867235 8.214316 7.467670 6.220879 45 H 5.283409 6.336360 6.570644 5.817312 4.652583 46 H 6.374890 7.348592 7.216814 6.058067 4.837692 47 H 6.758741 7.900329 8.039816 7.068788 5.767752 48 H 7.786837 8.873827 8.856145 7.736144 6.465966 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176879 5.176502 5.772272 6.334947 6.329245 33 H 3.348059 4.237483 4.660420 4.382032 3.514996 34 H 3.182844 3.590531 4.972468 5.854369 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235660 8.262797 9.533165 9.935394 9.105484 37 H 8.309196 9.146071 10.504721 11.118290 10.447992 38 H 10.029793 10.650143 12.032719 12.826637 12.324523 39 H 8.139355 8.219561 9.518599 10.628920 10.574029 40 H 5.883851 6.142800 7.490320 8.483755 8.304223 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888944 4.185173 5.163145 5.223257 4.252033 45 H 3.444737 4.433508 5.670019 6.125376 5.452864 46 H 3.359491 3.616192 4.721988 5.487679 5.324558 47 H 3.997925 4.616558 5.528317 5.915555 5.449093 48 H 2.664475 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774556 0.000000 33 H 2.902210 4.150439 0.000000 34 H 4.417800 5.331270 5.207676 0.000000 35 H 2.797024 7.017853 4.409610 3.507370 0.000000 36 H 7.756320 9.310226 8.046187 5.279213 5.197184 37 H 9.072842 9.301093 9.026119 5.700297 6.817856 38 H 10.971855 10.242419 10.818319 7.063373 8.931858 39 H 9.411402 8.364305 9.786965 4.994601 8.045874 40 H 7.099449 7.196849 7.761708 2.742025 5.591229 41 H 3.357700 5.078591 4.931238 3.150421 4.414838 42 H 3.376614 7.025014 5.155063 6.903200 5.941829 43 H 2.128704 7.013712 3.758992 6.533451 4.522014 44 H 2.962226 5.150013 2.559377 3.528072 2.456506 45 H 4.131973 4.665048 3.718585 2.379857 3.252107 46 H 4.351667 7.432440 6.365620 2.576266 3.053654 47 H 4.501210 8.585667 6.689812 3.866914 2.513064 48 H 3.200022 7.616016 5.752986 3.671854 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279493 0.000000 38 H 4.693503 2.452775 0.000000 39 H 6.293857 4.941992 4.287730 0.000000 40 H 4.756013 4.283206 4.941578 2.469165 0.000000 41 H 8.187340 8.843036 10.147147 7.398587 5.472381 42 H 10.990454 12.196705 13.897850 11.612064 9.505238 43 H 9.597236 11.068599 13.046733 11.520572 9.212965 44 H 5.528220 6.684826 8.665968 8.017294 5.815043 45 H 4.820959 5.454436 7.177305 6.353805 4.313809 46 H 5.806232 6.818424 8.372622 6.278672 3.955021 47 H 5.431158 6.955529 8.830814 7.476187 5.102115 48 H 6.719091 8.079682 9.865084 7.988470 5.618442 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643394 6.232706 4.704612 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380586 6.440123 6.187561 4.648970 4.321498 47 H 4.729874 6.819838 6.074909 4.773852 4.900830 48 H 3.322963 5.107479 4.707069 4.427745 4.771770 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244677669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846406893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000007 0.000016 -0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3471 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000473 0.000001231 -0.000000215 2 9 0.000001241 0.000001543 0.000000514 3 9 0.000000564 0.000000445 0.000000238 4 8 -0.000000093 -0.000000153 -0.000000062 5 7 0.000001469 -0.000000209 0.000000600 6 7 0.000001161 -0.000000897 0.000000796 7 7 0.000002003 -0.000000513 0.000001323 8 7 -0.000000608 0.000000065 0.000000048 9 7 -0.000002244 -0.000003131 -0.000000880 10 6 0.000001637 -0.000001193 0.000000841 11 6 0.000001884 0.000000132 0.000000958 12 6 0.000000792 0.000000132 0.000000442 13 6 0.000000426 0.000000287 0.000000120 14 6 -0.000000117 0.000000976 -0.000000204 15 6 -0.000000545 0.000001234 -0.000000415 16 6 -0.000000064 0.000000602 -0.000000164 17 6 -0.000000448 0.000000368 -0.000000423 18 6 -0.000000638 -0.000000001 -0.000000547 19 6 -0.000002004 -0.000002569 -0.000000823 20 6 -0.000001130 -0.000000663 -0.000000555 21 6 -0.000001270 -0.000000822 -0.000000868 22 6 -0.000001684 -0.000001451 -0.000000594 23 6 -0.000001683 -0.000001963 -0.000000793 24 6 -0.000001596 -0.000001688 -0.000000897 25 6 -0.000001597 -0.000000936 -0.000000602 26 6 0.000000550 0.000000775 0.000000319 27 6 0.000000520 0.000000439 0.000000101 28 6 0.000000688 0.000000701 0.000000402 29 6 0.000001105 0.000001301 0.000000507 30 6 0.000001362 0.000001543 0.000000498 31 6 0.000000990 0.000001283 0.000000444 32 1 0.000001696 -0.000001583 0.000001055 33 1 0.000001983 0.000000476 0.000001045 34 1 -0.000000318 -0.000000262 -0.000000083 35 1 0.000000235 0.000001477 -0.000000012 36 1 -0.000000742 0.000000569 -0.000000481 37 1 -0.000000984 -0.000000636 -0.000000487 38 1 -0.000001587 -0.000001696 -0.000000624 39 1 -0.000001786 -0.000002030 -0.000000788 40 1 -0.000001248 -0.000000928 -0.000000510 41 1 0.000000114 0.000000000 0.000000041 42 1 0.000001327 0.000001467 0.000000593 43 1 0.000001670 0.000001949 0.000000718 44 1 0.000000984 0.000000655 0.000000501 45 1 0.000000602 -0.000000116 0.000000387 46 1 -0.000000861 0.000000754 -0.000000519 47 1 -0.000000865 0.000001577 -0.000000593 48 1 -0.000000417 0.000001458 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003131 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000069 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -4.55D-12 DEPred=-1.19D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-8.34512772D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30740 0.69260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.013907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090868 6.694019 2 9 0 -1.723581 11.016834 3.033691 3 9 0 2.311103 9.211236 -0.086299 4 8 0 1.182474 8.320966 4.470139 5 7 0 1.081515 11.278835 4.989415 6 7 0 2.355134 11.067825 5.378265 7 7 0 2.183436 13.004719 4.225261 8 7 0 -0.474353 7.323285 6.509524 9 7 0 3.564410 4.010981 12.041768 10 6 0 2.971824 12.129548 4.897533 11 6 0 1.001208 12.430693 4.301008 12 6 0 0.044765 10.309826 5.235365 13 6 0 0.064244 9.133177 4.230341 14 6 0 -1.252287 8.309440 4.388233 15 6 0 -1.246114 7.079323 3.480133 16 6 0 -1.420540 7.885672 5.816485 17 6 0 -2.169496 7.369028 8.064582 18 6 0 -0.874052 7.026982 7.792592 19 6 0 2.813712 4.524041 11.323200 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191034 6.312006 10.084739 22 6 0 0.701848 5.700223 10.942724 23 6 0 1.886966 5.155105 10.439297 24 6 0 2.162959 5.231830 9.071940 25 6 0 1.260652 5.843283 8.221565 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216702 9.193201 1.985007 28 6 0 1.305876 9.653692 0.684417 29 6 0 0.399085 10.549141 0.148833 30 6 0 -0.633366 11.001689 0.958250 31 6 0 -0.719158 10.539112 2.255736 32 1 0 4.028179 12.281082 5.043865 33 1 0 0.073625 12.798902 3.895167 34 1 0 1.028596 7.882527 5.322471 35 1 0 -2.084130 8.959712 4.117372 36 1 0 -2.727602 7.220895 8.972593 37 1 0 -1.093606 6.747530 10.489836 38 1 0 0.493936 5.647129 12.001435 39 1 0 3.079424 4.810859 8.684730 40 1 0 1.467111 5.898040 7.163134 41 1 0 1.944571 8.498218 2.371695 42 1 0 0.505977 10.884635 -0.871752 43 1 0 -1.366779 11.708182 0.598857 44 1 0 -0.910067 10.827569 5.197696 45 1 0 0.190119 9.913129 6.237514 46 1 0 -0.387997 6.452608 3.714434 47 1 0 -2.155290 6.497309 3.620380 48 1 0 -1.183240 7.378017 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777814 0.000000 5 N 5.378432 3.429587 5.616914 3.004801 0.000000 6 N 6.182086 4.704843 5.771510 3.121708 1.348271 7 N 7.489327 4.542721 5.744246 4.795773 2.185598 8 N 2.551627 5.223436 7.404593 2.810611 4.514181 9 N 9.329667 12.577372 13.255318 9.032118 10.426991 10 C 7.350228 5.172898 5.813061 4.229627 2.074951 11 C 6.307626 3.321079 5.597248 4.117199 1.344296 12 C 3.965819 2.911061 5.887554 2.415682 1.440250 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753696 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006187 5.942416 18 C 2.538971 6.267994 8.774571 4.116112 5.455299 19 C 8.173559 11.465572 12.345002 8.002625 9.420433 20 C 3.976234 7.543414 9.508919 4.793165 6.229245 21 C 4.690852 8.614022 10.868129 6.119328 7.228492 22 C 6.061820 9.833710 11.685729 6.999546 8.167432 23 C 6.750436 10.111326 11.288058 6.793366 8.237112 24 C 6.282526 9.221275 9.986539 5.628560 7.375825 25 C 4.970172 7.911088 9.025916 4.496467 6.326460 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633979 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606998 29 C 7.731217 3.612043 2.345440 4.924647 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518311 1.357313 4.053500 3.666055 3.355982 32 H 8.263865 6.222690 6.220200 4.910165 3.112923 33 H 6.232678 2.673548 5.807730 4.648877 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119534 10.555261 6.063905 6.844118 37 H 4.413467 8.614982 11.380532 6.625178 7.451073 38 H 6.757564 10.685108 12.732567 8.021465 9.012756 39 H 7.105232 9.670431 9.842997 5.803624 7.712438 40 H 4.909898 7.309915 8.015227 3.633704 5.816071 41 H 6.505836 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498988 2.583733 5.963711 5.902535 43 H 7.251836 2.556107 4.497887 5.740971 5.045342 44 H 3.700200 2.319600 6.396020 3.345315 2.052662 45 H 3.617006 3.891644 6.706850 2.577473 2.053652 46 H 4.227994 4.804098 5.416709 2.555040 5.203605 47 H 3.541532 4.577846 6.407302 3.897240 5.934151 48 H 4.647030 3.727068 4.682898 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675358 0.000000 9 N 9.780781 11.995508 7.608462 0.000000 10 C 1.318584 1.356256 6.129830 10.830623 0.000000 11 C 2.202501 1.316399 5.756774 11.720962 2.080831 12 C 2.435731 3.585620 3.288221 9.919198 3.463119 13 C 3.210727 4.413597 2.959809 9.975292 4.228168 14 C 4.647832 5.820343 2.465270 10.012688 5.718018 15 C 5.699127 6.886752 3.135657 10.288706 6.730884 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431926 8.090081 2.300827 7.744170 7.689338 18 C 5.708329 7.603119 1.376160 6.844831 7.014863 19 C 8.852890 11.076998 6.466731 1.158931 9.957808 20 C 6.183375 8.269090 2.455417 5.378751 7.478785 21 C 7.159028 9.206737 3.726274 4.819548 8.411574 22 C 7.906182 10.033697 4.865289 3.500814 9.112264 23 C 7.797018 10.015916 5.071484 2.586649 8.973902 24 C 6.909342 9.160160 4.230316 3.503487 8.102991 25 C 6.047982 8.252766 2.851619 4.822716 7.313989 26 C 3.660018 4.168027 4.416995 11.331585 4.287138 27 C 4.040352 4.525592 5.179528 11.554462 4.492816 28 C 5.013275 4.953490 6.521647 12.881405 5.162905 29 C 5.607328 5.082424 7.185223 13.935880 5.627329 30 C 5.335920 4.756035 6.661275 13.759932 5.457785 31 C 4.413729 4.287575 5.338182 12.519261 4.809566 32 H 2.093536 2.144024 6.855706 10.843445 1.077154 33 H 3.225135 2.145373 6.092416 12.481197 3.138843 34 H 3.450934 5.364176 1.995170 8.158932 4.689765 35 H 5.073565 5.880973 3.315368 10.917509 6.018238 36 H 7.317942 8.950311 3.339809 7.701481 8.554791 37 H 7.529071 9.441203 4.069134 5.620882 8.761717 38 H 8.758675 10.837777 5.823072 3.479428 9.931118 39 H 7.113855 9.371713 4.865505 3.484928 8.241217 40 H 5.540850 7.723283 2.495559 5.635666 6.799177 41 H 3.976293 4.878659 4.934905 10.782833 4.541109 42 H 6.520403 5.769590 8.253938 14.945238 6.396473 43 H 6.091423 5.237923 7.413482 14.645946 6.122062 44 H 3.279004 3.905813 3.767061 10.645570 4.105402 45 H 2.599793 4.192899 2.687528 8.939271 3.800782 46 H 5.620795 7.057151 2.928833 9.535595 6.701923 47 H 6.657605 7.844540 3.443100 10.479341 7.722728 48 H 5.898803 6.796931 4.135807 11.232166 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896583 2.549151 1.529011 0.000000 16 C 5.368310 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642813 4.775272 3.903996 4.685482 18 C 6.701332 4.261537 4.243358 3.657515 4.328796 19 C 10.729003 8.843309 8.894512 8.885682 9.193767 20 C 7.539332 5.241588 5.256565 4.914255 5.440698 21 C 8.503606 6.289244 6.503703 6.129125 6.732220 22 C 9.460510 7.365741 7.566227 7.320383 7.834969 23 C 9.560196 7.552864 7.595953 7.511332 7.870754 24 C 8.714075 6.707615 6.562484 6.562979 6.804654 25 C 7.670206 5.508700 5.308923 5.204923 5.503894 26 C 3.274624 2.526941 1.516902 2.515738 3.005707 27 C 3.986434 3.631132 2.524537 3.557027 3.573422 28 C 4.569933 4.767813 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274275 3.084533 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884518 34 H 4.661540 2.620552 1.920117 2.501496 3.035400 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929043 5.585194 5.825820 4.937392 5.690516 37 H 8.659572 6.449442 6.798029 6.300341 7.019208 38 H 10.274758 8.229350 8.528016 8.252153 8.814281 39 H 9.033155 7.165607 6.900386 7.033042 7.137510 40 H 7.147335 5.020281 4.586439 4.572751 4.724565 41 H 4.480686 3.884816 2.719074 3.784437 3.663655 42 H 5.421530 6.151422 5.412401 6.114782 6.040622 43 H 4.453684 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709326 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711136 1.397661 26 C 3.835242 6.192415 5.727866 10.277352 6.743691 27 C 4.831656 7.194107 6.541544 10.561881 7.379017 28 C 6.074319 8.471407 7.885292 11.906745 8.755036 29 C 6.521302 8.908974 8.511964 12.922799 9.527377 30 C 5.825088 8.127477 7.909770 12.699388 9.051040 31 C 4.495733 6.774630 6.558645 11.440330 7.717163 32 H 7.043089 8.465470 7.693694 10.053689 7.990193 33 H 5.483048 7.204106 7.028732 11.452383 8.019257 34 H 2.498464 4.243895 3.233190 7.104562 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725006 2.720556 4.572256 2.154459 38 H 6.850540 5.055454 4.635703 2.665087 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583378 2.142896 41 H 4.854457 7.114041 6.284528 9.832544 6.940992 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049302 4.665480 4.602091 9.545826 5.747076 45 H 2.623370 3.921532 3.446820 7.860643 4.308943 46 H 2.745621 4.789296 4.146990 8.477242 5.020534 47 H 2.700053 4.528911 4.396530 9.376471 5.559684 48 H 3.427317 5.715043 5.377686 10.154592 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911972 6.700166 27 C 8.711410 9.628430 9.393109 8.173890 7.079445 28 C 10.088293 11.010341 10.757910 9.520399 8.445700 29 C 10.817753 11.836881 11.713371 10.535981 9.383837 30 C 10.270423 11.383236 11.420371 10.341310 9.107810 31 C 8.912948 10.044793 10.136572 9.106838 7.846119 32 H 8.879304 9.442919 9.191029 8.330450 7.694299 33 H 8.969987 10.022673 10.224553 9.403451 8.276919 34 H 5.160739 6.037918 5.861530 4.729851 3.552057 35 H 6.797325 8.060482 8.379223 7.515492 6.143622 36 H 2.914983 4.237332 5.264309 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296468 9.101410 8.733036 7.457229 6.460449 42 H 11.892832 12.903423 12.754390 11.557543 10.424642 43 H 10.976476 12.139619 12.262296 11.233669 9.970261 44 H 6.692571 7.867229 8.214294 7.467634 6.220845 45 H 5.283418 6.336359 6.570621 5.817271 4.652542 46 H 6.374900 7.348607 7.216838 6.058098 4.837722 47 H 6.758741 7.900336 8.039837 7.068820 5.767782 48 H 7.786843 8.873837 8.856163 7.736168 6.465987 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176868 5.176488 5.772252 6.334926 6.329226 33 H 3.348074 4.237502 4.660441 4.382051 3.515010 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235665 8.262801 9.533168 9.935398 9.105489 37 H 8.309213 9.146089 10.504738 11.118305 10.448006 38 H 10.029803 10.650157 12.032733 12.826648 12.324531 39 H 8.139336 8.219547 9.518588 10.628906 10.574010 40 H 5.883830 6.142783 7.490306 8.483740 8.304205 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359488 3.616190 4.721985 5.487677 5.324556 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774542 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331267 5.207678 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310261 8.046197 5.279220 5.197183 37 H 9.072856 9.301154 9.026139 5.700317 6.817858 38 H 10.971862 10.242459 10.818322 7.063386 8.931858 39 H 9.411381 8.364226 9.786909 4.994580 8.045871 40 H 7.099428 7.196777 7.761657 2.741992 5.591227 41 H 3.357700 5.078580 4.931257 3.150423 4.414838 42 H 3.376614 7.024991 5.155081 6.903201 5.941829 43 H 2.128704 7.013692 3.759001 6.533451 4.522015 44 H 2.962226 5.150013 2.559372 3.528067 2.456504 45 H 4.131972 4.665051 3.718581 2.379851 3.252109 46 H 4.351665 7.432437 6.365628 2.576274 3.053653 47 H 4.501211 8.585664 6.689816 3.866920 2.513064 48 H 3.200021 7.616009 5.752994 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693499 2.452774 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941577 2.469164 0.000000 41 H 8.187344 8.843056 10.147164 7.398576 5.472365 42 H 10.990457 12.196720 13.897861 11.612051 9.505224 43 H 9.597241 11.068611 13.046739 11.520552 9.212947 44 H 5.528235 6.684845 8.665971 8.017247 5.814996 45 H 4.820983 5.454467 7.177315 6.353748 4.313748 46 H 5.806226 6.818426 8.372633 6.278710 3.955060 47 H 5.431142 6.955517 8.830815 7.476228 5.102158 48 H 6.719083 8.079682 9.865091 7.988499 5.618469 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440120 6.187559 4.648969 4.321500 47 H 4.729874 6.819839 6.074910 4.773851 4.900832 48 H 3.322965 5.107479 4.707068 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245578417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847307656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3469 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1272 226. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001189 -0.000000253 2 9 0.000001229 0.000001536 0.000000528 3 9 0.000000555 0.000000447 0.000000240 4 8 -0.000000057 -0.000000156 -0.000000019 5 7 0.000001233 -0.000000208 0.000000666 6 7 0.000001190 -0.000000916 0.000000732 7 7 0.000002065 -0.000000556 0.000001180 8 7 -0.000000623 0.000000101 -0.000000247 9 7 -0.000002319 -0.000003084 -0.000000962 10 6 0.000001683 -0.000001041 0.000000970 11 6 0.000001834 -0.000000002 0.000000982 12 6 0.000000784 0.000000155 0.000000431 13 6 0.000000345 0.000000460 0.000000138 14 6 -0.000000047 0.000000977 -0.000000124 15 6 -0.000000565 0.000001200 -0.000000424 16 6 -0.000000268 0.000000702 -0.000000222 17 6 -0.000000539 0.000000472 -0.000000390 18 6 -0.000000763 -0.000000026 -0.000000411 19 6 -0.000001981 -0.000002611 -0.000000798 20 6 -0.000001120 -0.000000657 -0.000000583 21 6 -0.000001197 -0.000000879 -0.000000612 22 6 -0.000001566 -0.000001477 -0.000000646 23 6 -0.000001775 -0.000001899 -0.000000780 24 6 -0.000001654 -0.000001697 -0.000000816 25 6 -0.000001385 -0.000001073 -0.000000608 26 6 0.000000583 0.000000735 0.000000271 27 6 0.000000442 0.000000452 0.000000199 28 6 0.000000671 0.000000753 0.000000314 29 6 0.000001146 0.000001261 0.000000505 30 6 0.000001333 0.000001525 0.000000567 31 6 0.000001088 0.000001235 0.000000430 32 1 0.000001724 -0.000001582 0.000001068 33 1 0.000002034 0.000000488 0.000001042 34 1 -0.000000285 -0.000000281 -0.000000125 35 1 0.000000245 0.000001436 0.000000005 36 1 -0.000000742 0.000000541 -0.000000445 37 1 -0.000001017 -0.000000579 -0.000000487 38 1 -0.000001576 -0.000001671 -0.000000682 39 1 -0.000001806 -0.000002047 -0.000000793 40 1 -0.000001264 -0.000000937 -0.000000574 41 1 0.000000123 0.000000013 0.000000061 42 1 0.000001332 0.000001464 0.000000595 43 1 0.000001648 0.000001961 0.000000707 44 1 0.000001078 0.000000628 0.000000513 45 1 0.000000605 -0.000000116 0.000000328 46 1 -0.000000875 0.000000759 -0.000000535 47 1 -0.000000855 0.000001577 -0.000000596 48 1 -0.000000400 0.000001431 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003084 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000016 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.82D-11 DEPred=-3.01D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.55248219D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64230 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 -0.00000 -0.00000 1.20135 D6 -0.89672 -0.00000 0.00000 -0.00000 -0.00000 -0.89672 D7 -2.97702 0.00000 0.00000 -0.00000 -0.00000 -2.97702 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 -3.13930 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 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=-1.390919D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900786 8.090868 6.694018 2 9 0 -1.723581 11.016833 3.033691 3 9 0 2.311103 9.211237 -0.086299 4 8 0 1.182475 8.320966 4.470139 5 7 0 1.081514 11.278835 4.989415 6 7 0 2.355134 11.067827 5.378265 7 7 0 2.183434 13.004721 4.225261 8 7 0 -0.474353 7.323284 6.509524 9 7 0 3.564409 4.010979 12.041769 10 6 0 2.971823 12.129550 4.897533 11 6 0 1.001206 12.430694 4.301008 12 6 0 0.044765 10.309826 5.235365 13 6 0 0.064245 9.133177 4.230341 14 6 0 -1.252286 8.309440 4.388233 15 6 0 -1.246112 7.079322 3.480133 16 6 0 -1.420539 7.885672 5.816484 17 6 0 -2.169495 7.369028 8.064582 18 6 0 -0.874051 7.026982 7.792592 19 6 0 2.813711 4.524039 11.323200 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191033 6.312009 10.084739 22 6 0 0.701849 5.700226 10.942724 23 6 0 1.886965 5.155104 10.439297 24 6 0 2.162957 5.231825 9.071940 25 6 0 1.260650 5.843279 8.221565 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216703 9.193201 1.985007 28 6 0 1.305876 9.653692 0.684417 29 6 0 0.399085 10.549142 0.148833 30 6 0 -0.633366 11.001689 0.958250 31 6 0 -0.719158 10.539112 2.255736 32 1 0 4.028178 12.281085 5.043864 33 1 0 0.073623 12.798903 3.895168 34 1 0 1.028597 7.882527 5.322471 35 1 0 -2.084130 8.959711 4.117372 36 1 0 -2.727601 7.220896 8.972593 37 1 0 -1.093603 6.747537 10.489837 38 1 0 0.493938 5.647135 12.001436 39 1 0 3.079421 4.810852 8.684730 40 1 0 1.467108 5.898034 7.163133 41 1 0 1.944572 8.498218 2.371695 42 1 0 0.505977 10.884635 -0.871752 43 1 0 -1.366779 11.708181 0.598858 44 1 0 -0.910068 10.827569 5.197697 45 1 0 0.190119 9.913129 6.237514 46 1 0 -0.387996 6.452607 3.714434 47 1 0 -2.155288 6.497309 3.620379 48 1 0 -1.183238 7.378017 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831674 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378431 3.429586 5.616914 3.004801 0.000000 6 N 6.182086 4.704842 5.771509 3.121709 1.348271 7 N 7.489326 4.542720 5.744246 4.795774 2.185598 8 N 2.551627 5.223436 7.404594 2.810611 4.514181 9 N 9.329667 12.577373 13.255319 9.032119 10.426993 10 C 7.350228 5.172897 5.813061 4.229627 2.074952 11 C 6.307625 3.321078 5.597249 4.117199 1.344296 12 C 3.965819 2.911061 5.887554 2.415682 1.440250 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753696 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230183 9.481896 5.006187 5.942416 18 C 2.538971 6.267994 8.774571 4.116113 5.455299 19 C 8.173559 11.465572 12.345003 8.002626 9.420435 20 C 3.976234 7.543414 9.508919 4.793165 6.229245 21 C 4.690852 8.614021 10.868129 6.119327 7.228490 22 C 6.061819 9.833709 11.685729 6.999546 8.167430 23 C 6.750436 10.111326 11.288059 6.793367 8.237114 24 C 6.282526 9.221276 9.986541 5.628561 7.375829 25 C 4.970172 7.911089 9.025918 4.496469 6.326464 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351664 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606998 29 C 7.731216 3.612043 2.345440 4.924648 4.942611 30 C 6.820052 2.344409 3.600930 4.776706 4.389524 31 C 5.518311 1.357313 4.053500 3.666055 3.355982 32 H 8.263865 6.222689 6.220200 4.910166 3.112923 33 H 6.232677 2.673547 5.807731 4.648878 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413010 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119533 10.555261 6.063905 6.844117 37 H 4.413467 8.614979 11.380531 6.625177 7.451069 38 H 6.757564 10.685106 12.732566 8.021464 9.012753 39 H 7.105231 9.670433 9.843000 5.803626 7.712444 40 H 4.909898 7.309918 8.015230 3.633708 5.816077 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902535 43 H 7.251835 2.556107 4.497887 5.740971 5.045342 44 H 3.700198 2.319600 6.396020 3.345315 2.052662 45 H 3.617006 3.891644 6.706850 2.577473 2.053652 46 H 4.227994 4.804098 5.416710 2.555040 5.203606 47 H 3.541533 4.577846 6.407302 3.897240 5.934151 48 H 4.647031 3.727068 4.682897 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827768 6.675358 0.000000 9 N 9.780784 11.995511 7.608462 0.000000 10 C 1.318584 1.356256 6.129831 10.830626 0.000000 11 C 2.202501 1.316399 5.756774 11.720964 2.080831 12 C 2.435732 3.585620 3.288221 9.919198 3.463119 13 C 3.210727 4.413597 2.959810 9.975293 4.228168 14 C 4.647832 5.820343 2.465270 10.012688 5.718018 15 C 5.699127 6.886752 3.135657 10.288706 6.730884 16 C 4.957202 6.459510 1.300712 8.866630 6.176392 17 C 6.431926 8.090081 2.300827 7.744170 7.689338 18 C 5.708330 7.603119 1.376160 6.844831 7.014863 19 C 8.852892 11.077001 6.466731 1.158931 9.957811 20 C 6.183377 8.269091 2.455416 5.378751 7.478787 21 C 7.159027 9.206735 3.726273 4.819549 8.411572 22 C 7.906181 10.033696 4.865289 3.500815 9.112263 23 C 7.797020 10.015918 5.071484 2.586650 8.973905 24 C 6.909347 9.160165 4.230317 3.503487 8.102996 25 C 6.047987 8.252770 2.851620 4.822716 7.313993 26 C 3.660017 4.168027 4.416995 11.331586 4.287138 27 C 4.040352 4.525593 5.179528 11.554463 4.492816 28 C 5.013274 4.953491 6.521647 12.881406 5.162905 29 C 5.607327 5.082424 7.185223 13.935881 5.627328 30 C 5.335919 4.756034 6.661276 13.759933 5.457784 31 C 4.413728 4.287574 5.338182 12.519262 4.809566 32 H 2.093536 2.144024 6.855707 10.843450 1.077154 33 H 3.225135 2.145373 6.092416 12.481198 3.138843 34 H 3.450934 5.364176 1.995170 8.158933 4.689766 35 H 5.073565 5.880973 3.315368 10.917510 6.018238 36 H 7.317942 8.950311 3.339809 7.701480 8.554790 37 H 7.529067 9.441198 4.069133 5.620882 8.761713 38 H 8.758673 10.837775 5.823072 3.479429 9.931116 39 H 7.113862 9.371720 4.865506 3.484928 8.241225 40 H 5.540858 7.723290 2.495559 5.635666 6.799184 41 H 3.976293 4.878660 4.934906 10.782835 4.541109 42 H 6.520402 5.769589 8.253938 14.945239 6.396472 43 H 6.091422 5.237922 7.413482 14.645947 6.122060 44 H 3.279004 3.905813 3.767061 10.645570 4.105402 45 H 2.599793 4.192899 2.687528 8.939272 3.800782 46 H 5.620796 7.057151 2.928833 9.535594 6.701924 47 H 6.657605 7.844540 3.443100 10.479340 7.722728 48 H 5.898803 6.796931 4.135807 11.232165 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059624 4.642812 4.775272 3.903996 4.685482 18 C 6.701332 4.261536 4.243358 3.657515 4.328796 19 C 10.729005 8.843309 8.894513 8.885682 9.193767 20 C 7.539332 5.241587 5.256565 4.914255 5.440697 21 C 8.503604 6.289242 6.503701 6.129125 6.732220 22 C 9.460508 7.365740 7.566227 7.320382 7.834969 23 C 9.560197 7.552865 7.595953 7.511332 7.870754 24 C 8.714078 6.707617 6.562485 6.562980 6.804653 25 C 7.670209 5.508702 5.308924 5.204923 5.503893 26 C 3.274624 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557027 3.573422 28 C 4.569933 4.767813 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404095 4.703224 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884518 34 H 4.661540 2.620552 1.920117 2.501496 3.035400 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929042 5.585193 5.825820 4.937392 5.690516 37 H 8.659567 6.449438 6.798027 6.300340 7.019209 38 H 10.274755 8.229347 8.528015 8.252153 8.814281 39 H 9.033160 7.165610 6.900388 7.033042 7.137508 40 H 7.147340 5.020285 4.586441 4.572751 4.724563 41 H 4.480687 3.884816 2.719074 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040622 43 H 4.453684 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277353 6.743691 27 C 4.831656 7.194107 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755037 29 C 6.521302 8.908973 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717163 32 H 7.043090 8.465470 7.693695 10.053693 7.990194 33 H 5.483048 7.204105 7.028731 11.452384 8.019257 34 H 2.498465 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665087 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832545 6.940992 42 H 7.578769 9.968736 9.584196 13.946314 10.596232 43 H 6.468238 8.672349 8.596872 13.568342 9.808874 44 H 3.049301 4.665479 4.602090 9.545826 5.747075 45 H 2.623370 3.921531 3.446820 7.860644 4.308942 46 H 2.745621 4.789296 4.146990 8.477241 5.020533 47 H 2.700053 4.528911 4.396530 9.376470 5.559684 48 H 3.427317 5.715043 5.377686 10.154592 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055091 9.015267 7.911974 6.700167 27 C 8.711409 9.628430 9.393109 8.173892 7.079446 28 C 10.088292 11.010341 10.757911 9.520400 8.445702 29 C 10.817752 11.836881 11.713372 10.535983 9.383839 30 C 10.270422 11.383235 11.420372 10.341311 9.107812 31 C 8.912946 10.044792 10.136572 9.106839 7.846120 32 H 8.879303 9.442919 9.191033 8.330456 7.694305 33 H 8.969985 10.022671 10.224553 9.403454 8.276922 34 H 5.160738 6.037918 5.861530 4.729853 3.552059 35 H 6.797324 8.060482 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296467 9.101410 8.733037 7.457231 6.460451 42 H 11.892831 12.903423 12.754391 11.557545 10.424644 43 H 10.976475 12.139618 12.262297 11.233670 9.970262 44 H 6.692569 7.867227 8.214294 7.467635 6.220847 45 H 5.283416 6.336358 6.570622 5.817273 4.652544 46 H 6.374900 7.348607 7.216838 6.058097 4.837721 47 H 6.758741 7.900336 8.039836 7.068819 5.767781 48 H 7.786843 8.873837 8.856163 7.736167 6.465987 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176867 5.176488 5.772252 6.334925 6.329225 33 H 3.348074 4.237503 4.660442 4.382052 3.515010 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235665 8.262801 9.533168 9.935398 9.105488 37 H 8.309210 9.146087 10.504736 11.118303 10.448004 38 H 10.029802 10.650156 12.032733 12.826647 12.324530 39 H 8.139338 8.219550 9.518590 10.628909 10.574013 40 H 5.883833 6.142786 7.490309 8.483742 8.304208 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125374 5.452864 46 H 3.359489 3.616190 4.721986 5.487677 5.324557 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774541 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331268 5.207679 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310262 8.046196 5.279220 5.197183 37 H 9.072853 9.301150 9.026134 5.700315 6.817857 38 H 10.971860 10.242457 10.818319 7.063385 8.931857 39 H 9.411383 8.364234 9.786914 4.994582 8.045872 40 H 7.099431 7.196785 7.761662 2.741996 5.591227 41 H 3.357700 5.078581 4.931258 3.150423 4.414838 42 H 3.376614 7.024990 5.155082 6.903201 5.941829 43 H 2.128704 7.013691 3.759001 6.533451 4.522015 44 H 2.962227 5.150013 2.559372 3.528067 2.456504 45 H 4.131972 4.665051 3.718581 2.379851 3.252110 46 H 4.351665 7.432437 6.365628 2.576274 3.053653 47 H 4.501211 8.585664 6.689816 3.866920 2.513064 48 H 3.200021 7.616009 5.752995 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941577 2.469164 0.000000 41 H 8.187344 8.843054 10.147163 7.398579 5.472368 42 H 10.990457 12.196718 13.897860 11.612054 9.505227 43 H 9.597240 11.068608 13.046737 11.520555 9.212950 44 H 5.528233 6.684840 8.665968 8.017250 5.815000 45 H 4.820983 5.454463 7.177312 6.353752 4.313753 46 H 5.806226 6.818427 8.372634 6.278709 3.955058 47 H 5.431143 6.955518 8.830816 7.476226 5.102155 48 H 6.719083 8.079682 9.865091 7.988498 5.618468 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440121 6.187559 4.648969 4.321500 47 H 4.729874 6.819839 6.074910 4.773851 4.900833 48 H 3.322964 5.107479 4.707069 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245373488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847102731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000002 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2613 29. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 0.000001165 -0.000000200 2 9 0.000001248 0.000001524 0.000000513 3 9 0.000000530 0.000000453 0.000000260 4 8 -0.000000032 -0.000000136 -0.000000020 5 7 0.000001389 -0.000000229 0.000000730 6 7 0.000001090 -0.000000882 0.000000708 7 7 0.000002155 -0.000000549 0.000001189 8 7 -0.000000558 0.000000121 -0.000000289 9 7 -0.000002335 -0.000003015 -0.000001007 10 6 0.000001626 -0.000001101 0.000000982 11 6 0.000001825 -0.000000020 0.000000952 12 6 0.000000864 0.000000238 0.000000420 13 6 0.000000313 0.000000327 0.000000140 14 6 -0.000000070 0.000000994 -0.000000150 15 6 -0.000000587 0.000001221 -0.000000404 16 6 -0.000000261 0.000000694 -0.000000211 17 6 -0.000000680 0.000000493 -0.000000385 18 6 -0.000000739 -0.000000022 -0.000000464 19 6 -0.000001848 -0.000002740 -0.000000645 20 6 -0.000001110 -0.000000702 -0.000000454 21 6 -0.000001290 -0.000000919 -0.000000711 22 6 -0.000001761 -0.000001477 -0.000000638 23 6 -0.000001738 -0.000001912 -0.000000821 24 6 -0.000001559 -0.000001622 -0.000000904 25 6 -0.000001410 -0.000000959 -0.000000630 26 6 0.000000649 0.000000702 0.000000273 27 6 0.000000487 0.000000421 0.000000173 28 6 0.000000762 0.000000674 0.000000340 29 6 0.000001124 0.000001286 0.000000483 30 6 0.000001301 0.000001563 0.000000546 31 6 0.000000955 0.000001335 0.000000472 32 1 0.000001724 -0.000001584 0.000001071 33 1 0.000001969 0.000000518 0.000001007 34 1 -0.000000306 -0.000000281 -0.000000120 35 1 0.000000251 0.000001444 0.000000002 36 1 -0.000000729 0.000000543 -0.000000467 37 1 -0.000001002 -0.000000653 -0.000000493 38 1 -0.000001589 -0.000001733 -0.000000624 39 1 -0.000001748 -0.000002011 -0.000000779 40 1 -0.000001229 -0.000000894 -0.000000568 41 1 0.000000104 0.000000025 0.000000058 42 1 0.000001340 0.000001472 0.000000567 43 1 0.000001660 0.000001956 0.000000712 44 1 0.000001011 0.000000649 0.000000499 45 1 0.000000592 -0.000000146 0.000000366 46 1 -0.000000859 0.000000746 -0.000000532 47 1 -0.000000844 0.000001588 -0.000000595 48 1 -0.000000399 0.000001436 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003015 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000099 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 Trust test= 0.00D+00 RLast= 6.48D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.88604584D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01261 0.98739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 -0.00000 -0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64230 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 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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 0.000002 0.000004 YES Predicted change in Energy=-5.546422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090867 6.694018 2 9 0 -1.723581 11.016834 3.033692 3 9 0 2.311102 9.211236 -0.086300 4 8 0 1.182474 8.320965 4.470139 5 7 0 1.081516 11.278834 4.989415 6 7 0 2.355135 11.067825 5.378264 7 7 0 2.183436 13.004720 4.225261 8 7 0 -0.474353 7.323285 6.509524 9 7 0 3.564410 4.010981 12.041769 10 6 0 2.971824 12.129548 4.897532 11 6 0 1.001208 12.430694 4.301008 12 6 0 0.044766 10.309826 5.235365 13 6 0 0.064245 9.133177 4.230341 14 6 0 -1.252287 8.309440 4.388233 15 6 0 -1.246114 7.079323 3.480132 16 6 0 -1.420540 7.885672 5.816484 17 6 0 -2.169496 7.369027 8.064582 18 6 0 -0.874051 7.026982 7.792592 19 6 0 2.813711 4.524041 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191034 6.312006 10.084739 22 6 0 0.701847 5.700223 10.942724 23 6 0 1.886966 5.155106 10.439298 24 6 0 2.162959 5.231829 9.071941 25 6 0 1.260652 5.843283 8.221565 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216702 9.193201 1.985007 28 6 0 1.305876 9.653692 0.684417 29 6 0 0.399084 10.549142 0.148833 30 6 0 -0.633366 11.001690 0.958250 31 6 0 -0.719158 10.539113 2.255736 32 1 0 4.028179 12.281082 5.043864 33 1 0 0.073624 12.798903 3.895168 34 1 0 1.028596 7.882527 5.322471 35 1 0 -2.084130 8.959712 4.117372 36 1 0 -2.727602 7.220894 8.972592 37 1 0 -1.093606 6.747531 10.489836 38 1 0 0.493936 5.647131 12.001435 39 1 0 3.079424 4.810858 8.684731 40 1 0 1.467111 5.898039 7.163134 41 1 0 1.944571 8.498218 2.371694 42 1 0 0.505976 10.884635 -0.871752 43 1 0 -1.366779 11.708182 0.598858 44 1 0 -0.910067 10.827569 5.197697 45 1 0 0.190120 9.913129 6.237514 46 1 0 -0.387997 6.452608 3.714433 47 1 0 -2.155290 6.497309 3.620379 48 1 0 -1.183240 7.378018 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378433 3.429587 5.616914 3.004801 0.000000 6 N 6.182087 4.704842 5.771509 3.121709 1.348271 7 N 7.489328 4.542720 5.744246 4.795774 2.185598 8 N 2.551627 5.223436 7.404594 2.810611 4.514181 9 N 9.329667 12.577372 13.255319 9.032119 10.426992 10 C 7.350229 5.172897 5.813061 4.229627 2.074952 11 C 6.307627 3.321079 5.597249 4.117199 1.344296 12 C 3.965820 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753695 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006187 5.942417 18 C 2.538971 6.267994 8.774571 4.116113 5.455299 19 C 8.173559 11.465572 12.345003 8.002626 9.420434 20 C 3.976234 7.543414 9.508919 4.793165 6.229245 21 C 4.690852 8.614022 10.868130 6.119328 7.228491 22 C 6.061819 9.833710 11.685730 6.999547 8.167431 23 C 6.750436 10.111325 11.288059 6.793367 8.237112 24 C 6.282526 9.221275 9.986540 5.628560 7.375825 25 C 4.970172 7.911088 9.025917 4.496468 6.326461 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606998 29 C 7.731217 3.612043 2.345440 4.924648 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518311 1.357313 4.053500 3.666055 3.355982 32 H 8.263866 6.222689 6.220200 4.910165 3.112923 33 H 6.232679 2.673548 5.807731 4.648878 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555261 6.063905 6.844119 37 H 4.413467 8.614981 11.380532 6.625178 7.451073 38 H 6.757564 10.685107 12.732568 8.021465 9.012756 39 H 7.105232 9.670431 9.842999 5.803624 7.712439 40 H 4.909898 7.309916 8.015228 3.633705 5.816072 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902535 43 H 7.251836 2.556107 4.497887 5.740971 5.045342 44 H 3.700200 2.319600 6.396020 3.345315 2.052662 45 H 3.617007 3.891644 6.706850 2.577473 2.053652 46 H 4.227994 4.804098 5.416709 2.555040 5.203606 47 H 3.541532 4.577846 6.407302 3.897240 5.934151 48 H 4.647030 3.727068 4.682897 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675358 0.000000 9 N 9.780782 11.995509 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830624 0.000000 11 C 2.202501 1.316399 5.756774 11.720962 2.080831 12 C 2.435732 3.585620 3.288220 9.919197 3.463119 13 C 3.210727 4.413597 2.959809 9.975292 4.228168 14 C 4.647832 5.820343 2.465270 10.012688 5.718018 15 C 5.699127 6.886752 3.135657 10.288707 6.730884 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431928 8.090082 2.300827 7.744170 7.689339 18 C 5.708330 7.603119 1.376160 6.844831 7.014864 19 C 8.852891 11.076999 6.466731 1.158931 9.957809 20 C 6.183376 8.269091 2.455416 5.378751 7.478786 21 C 7.159029 9.206737 3.726274 4.819549 8.411574 22 C 7.906183 10.033697 4.865289 3.500815 9.112264 23 C 7.797018 10.015917 5.071484 2.586650 8.973903 24 C 6.909343 9.160161 4.230316 3.503487 8.102992 25 C 6.047983 8.252767 2.851619 4.822716 7.313990 26 C 3.660017 4.168027 4.416995 11.331586 4.287138 27 C 4.040352 4.525593 5.179528 11.554463 4.492816 28 C 5.013274 4.953491 6.521647 12.881406 5.162905 29 C 5.607327 5.082424 7.185223 13.935881 5.627328 30 C 5.335919 4.756034 6.661275 13.759932 5.457784 31 C 4.413728 4.287574 5.338182 12.519261 4.809566 32 H 2.093536 2.144024 6.855707 10.843447 1.077154 33 H 3.225135 2.145373 6.092415 12.481196 3.138843 34 H 3.450934 5.364176 1.995170 8.158933 4.689765 35 H 5.073565 5.880973 3.315368 10.917510 6.018237 36 H 7.317943 8.950312 3.339809 7.701481 8.554792 37 H 7.529072 9.441203 4.069134 5.620882 8.761717 38 H 8.758675 10.837777 5.823072 3.479429 9.931118 39 H 7.113856 9.371714 4.865505 3.484928 8.241218 40 H 5.540851 7.723284 2.495559 5.635666 6.799178 41 H 3.976293 4.878660 4.934906 10.782835 4.541109 42 H 6.520402 5.769590 8.253938 14.945239 6.396472 43 H 6.091422 5.237922 7.413482 14.645946 6.122060 44 H 3.279004 3.905813 3.767060 10.645569 4.105402 45 H 2.599793 4.192899 2.687528 8.939271 3.800782 46 H 5.620795 7.057151 2.928834 9.535596 6.701924 47 H 6.657605 7.844540 3.443100 10.479342 7.722728 48 H 5.898803 6.796931 4.135807 11.232167 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896583 2.549151 1.529011 0.000000 16 C 5.368310 2.891598 2.505335 1.499263 2.477734 17 C 7.059626 4.642814 4.775272 3.903996 4.685482 18 C 6.701332 4.261537 4.243358 3.657515 4.328796 19 C 10.729003 8.843308 8.894513 8.885683 9.193768 20 C 7.539332 5.241587 5.256565 4.914255 5.440698 21 C 8.503606 6.289244 6.503702 6.129125 6.732220 22 C 9.460509 7.365741 7.566227 7.320383 7.834969 23 C 9.560196 7.552864 7.595953 7.511332 7.870755 24 C 8.714075 6.707615 6.562484 6.562980 6.804654 25 C 7.670206 5.508700 5.308923 5.204923 5.503894 26 C 3.274624 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557027 3.573422 28 C 4.569933 4.767813 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404095 4.703224 31 C 3.274275 3.084533 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884519 34 H 4.661540 2.620552 1.920117 2.501496 3.035400 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585194 5.825821 4.937392 5.690516 37 H 8.659571 6.449441 6.798029 6.300341 7.019208 38 H 10.274757 8.229349 8.528016 8.252153 8.814281 39 H 9.033155 7.165606 6.900386 7.033042 7.137510 40 H 7.147335 5.020281 4.586439 4.572751 4.724565 41 H 4.480687 3.884816 2.719074 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040622 43 H 4.453684 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277353 6.743691 27 C 4.831656 7.194107 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717163 32 H 7.043090 8.465471 7.693695 10.053690 7.990194 33 H 5.483048 7.204106 7.028731 11.452383 8.019256 34 H 2.498465 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583378 2.142896 41 H 4.854458 7.114041 6.284528 9.832545 6.940993 42 H 7.578769 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049301 4.665480 4.602090 9.545825 5.747075 45 H 2.623370 3.921533 3.446820 7.860643 4.308942 46 H 2.745621 4.789296 4.146990 8.477243 5.020534 47 H 2.700053 4.528910 4.396530 9.376471 5.559684 48 H 3.427317 5.715042 5.377686 10.154593 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015267 7.911973 6.700166 27 C 8.711410 9.628430 9.393109 8.173891 7.079445 28 C 10.088293 11.010342 10.757911 9.520400 8.445701 29 C 10.817753 11.836881 11.713372 10.535982 9.383838 30 C 10.270423 11.383236 11.420371 10.341310 9.107811 31 C 8.912947 10.044793 10.136572 9.106838 7.846119 32 H 8.879305 9.442920 9.191031 8.330451 7.694300 33 H 8.969986 10.022672 10.224552 9.403451 8.276919 34 H 5.160739 6.037918 5.861530 4.729851 3.552058 35 H 6.797325 8.060482 8.379223 7.515492 6.143623 36 H 2.914982 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296468 9.101411 8.733037 7.457230 6.460450 42 H 11.892832 12.903423 12.754391 11.557544 10.424643 43 H 10.976476 12.139619 12.262296 11.233669 9.970261 44 H 6.692570 7.867228 8.214293 7.467633 6.220845 45 H 5.283418 6.336359 6.570621 5.817270 4.652542 46 H 6.374900 7.348607 7.216839 6.058099 4.837722 47 H 6.758741 7.900336 8.039837 7.068821 5.767783 48 H 7.786843 8.873837 8.856164 7.736168 6.465988 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176867 5.176487 5.772252 6.334925 6.329225 33 H 3.348075 4.237503 4.660442 4.382052 3.515011 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235665 8.262802 9.533169 9.935398 9.105489 37 H 8.309212 9.146089 10.504738 11.118305 10.448005 38 H 10.029803 10.650157 12.032734 12.826648 12.324531 39 H 8.139336 8.219548 9.518589 10.628907 10.574011 40 H 5.883830 6.142784 7.490307 8.483740 8.304206 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359488 3.616190 4.721985 5.487677 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774541 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331267 5.207679 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310263 8.046197 5.279221 5.197183 37 H 9.072855 9.301155 9.026138 5.700317 6.817857 38 H 10.971861 10.242461 10.818321 7.063386 8.931857 39 H 9.411381 8.364227 9.786909 4.994580 8.045871 40 H 7.099429 7.196778 7.761657 2.741993 5.591227 41 H 3.357700 5.078580 4.931258 3.150423 4.414838 42 H 3.376614 7.024990 5.155082 6.903201 5.941829 43 H 2.128704 7.013691 3.759002 6.533451 4.522015 44 H 2.962226 5.150013 2.559372 3.528067 2.456504 45 H 4.131972 4.665051 3.718581 2.379851 3.252110 46 H 4.351665 7.432437 6.365628 2.576275 3.053653 47 H 4.501211 8.585664 6.689816 3.866920 2.513064 48 H 3.200021 7.616009 5.752995 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693498 2.452774 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941577 2.469164 0.000000 41 H 8.187345 8.843056 10.147165 7.398577 5.472366 42 H 10.990457 12.196719 13.897861 11.612052 9.505225 43 H 9.597240 11.068610 13.046738 11.520553 9.212948 44 H 5.528235 6.684843 8.665969 8.017247 5.814996 45 H 4.820984 5.454466 7.177314 6.353748 4.313748 46 H 5.806225 6.818427 8.372634 6.278711 3.955061 47 H 5.431142 6.955517 8.830815 7.476229 5.102159 48 H 6.719082 8.079682 9.865091 7.988500 5.618470 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440120 6.187559 4.648969 4.321500 47 H 4.729873 6.819839 6.074910 4.773851 4.900833 48 H 3.322964 5.107479 4.707068 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245357161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847086406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2967 2940. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 0.000001193 -0.000000212 2 9 0.000001225 0.000001524 0.000000524 3 9 0.000000537 0.000000462 0.000000262 4 8 -0.000000034 -0.000000129 -0.000000014 5 7 0.000001328 -0.000000236 0.000000714 6 7 0.000001160 -0.000000888 0.000000694 7 7 0.000002101 -0.000000534 0.000001181 8 7 -0.000000593 0.000000069 -0.000000269 9 7 -0.000002369 -0.000003058 -0.000001009 10 6 0.000001634 -0.000001079 0.000001002 11 6 0.000001827 -0.000000022 0.000000959 12 6 0.000000845 0.000000197 0.000000422 13 6 0.000000330 0.000000380 0.000000149 14 6 -0.000000060 0.000000981 -0.000000152 15 6 -0.000000575 0.000001208 -0.000000411 16 6 -0.000000271 0.000000696 -0.000000219 17 6 -0.000000613 0.000000502 -0.000000370 18 6 -0.000000747 -0.000000010 -0.000000459 19 6 -0.000001778 -0.000002747 -0.000000601 20 6 -0.000001116 -0.000000678 -0.000000492 21 6 -0.000001214 -0.000000817 -0.000000690 22 6 -0.000001725 -0.000001370 -0.000000604 23 6 -0.000001791 -0.000001885 -0.000000837 24 6 -0.000001625 -0.000001726 -0.000000970 25 6 -0.000001458 -0.000001061 -0.000000631 26 6 0.000000632 0.000000704 0.000000279 27 6 0.000000483 0.000000436 0.000000179 28 6 0.000000732 0.000000702 0.000000322 29 6 0.000001137 0.000001270 0.000000493 30 6 0.000001307 0.000001545 0.000000543 31 6 0.000001003 0.000001304 0.000000451 32 1 0.000001728 -0.000001577 0.000001071 33 1 0.000001985 0.000000508 0.000001019 34 1 -0.000000299 -0.000000283 -0.000000126 35 1 0.000000243 0.000001441 0.000000000 36 1 -0.000000732 0.000000547 -0.000000463 37 1 -0.000000975 -0.000000582 -0.000000481 38 1 -0.000001554 -0.000001675 -0.000000623 39 1 -0.000001777 -0.000002081 -0.000000784 40 1 -0.000001258 -0.000000954 -0.000000574 41 1 0.000000111 0.000000026 0.000000061 42 1 0.000001337 0.000001469 0.000000578 43 1 0.000001651 0.000001957 0.000000710 44 1 0.000001027 0.000000639 0.000000505 45 1 0.000000598 -0.000000135 0.000000347 46 1 -0.000000865 0.000000754 -0.000000529 47 1 -0.000000848 0.000001583 -0.000000596 48 1 -0.000000397 0.000001432 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001037 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 0.000000049 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.91D-11 DEPred=-5.55D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 5.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.31630634D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73239 0.26761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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-0.00000 3.14074 D97 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D98 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 0.00000 0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 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=-4.378082D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900785 8.090876 6.694022 2 9 0 -1.723584 11.016831 3.033686 3 9 0 2.311106 9.211234 -0.086296 4 8 0 1.182474 8.320970 4.470142 5 7 0 1.081513 11.278838 4.989415 6 7 0 2.355130 11.067830 5.378273 7 7 0 2.183438 13.004719 4.225259 8 7 0 -0.474354 7.323285 6.509525 9 7 0 3.564411 4.010972 12.041763 10 6 0 2.971822 12.129551 4.897540 11 6 0 1.001209 12.430693 4.301002 12 6 0 0.044762 10.309830 5.235364 13 6 0 0.064243 9.133179 4.230342 14 6 0 -1.252287 8.309441 4.388235 15 6 0 -1.246112 7.079322 3.480135 16 6 0 -1.420540 7.885675 5.816486 17 6 0 -2.169493 7.369035 8.064586 18 6 0 -0.874050 7.026985 7.792593 19 6 0 2.813712 4.524034 11.323196 20 6 0 0.071484 6.388578 8.713488 21 6 0 -0.191034 6.312003 10.084739 22 6 0 0.701848 5.700218 10.942723 23 6 0 1.886966 5.155101 10.439294 24 6 0 2.162959 5.231828 9.071937 25 6 0 1.260652 5.843284 8.221564 26 6 0 0.183186 9.635531 2.803987 27 6 0 1.216703 9.193201 1.985008 28 6 0 1.305878 9.653690 0.684418 29 6 0 0.399085 10.549137 0.148831 30 6 0 -0.633367 11.001685 0.958246 31 6 0 -0.719160 10.539110 2.255733 32 1 0 4.028176 12.281086 5.043877 33 1 0 0.073628 12.798900 3.895154 34 1 0 1.028595 7.882531 5.322474 35 1 0 -2.084131 8.959712 4.117372 36 1 0 -2.727599 7.220905 8.972597 37 1 0 -1.093605 6.747527 10.489837 38 1 0 0.493936 5.647122 12.001434 39 1 0 3.079424 4.810858 8.684727 40 1 0 1.467111 5.898043 7.163133 41 1 0 1.944573 8.498220 2.371699 42 1 0 0.505978 10.884628 -0.871754 43 1 0 -1.366780 11.708175 0.598852 44 1 0 -0.910071 10.827573 5.197691 45 1 0 0.190113 9.913135 6.237513 46 1 0 -0.387995 6.452609 3.714437 47 1 0 -2.155287 6.497308 3.620383 48 1 0 -1.183239 7.378016 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831674 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655275 4.216189 4.777814 0.000000 5 N 5.378427 3.429591 5.616914 3.004799 0.000000 6 N 6.182078 4.704848 5.771517 3.121709 1.348271 7 N 7.489323 4.542727 5.744244 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810611 4.514183 9 N 9.329668 12.577377 13.255313 9.032118 10.426997 10 C 7.350222 5.172904 5.813066 4.229625 2.074951 11 C 6.307624 3.321083 5.597243 4.117194 1.344296 12 C 3.965815 2.911062 5.887554 2.415682 1.440250 13 C 3.993433 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790719 2.436166 3.824311 15 C 3.753698 3.991400 5.469760 2.901695 5.033060 16 C 1.733004 4.199994 7.108103 2.962736 4.296262 17 C 1.712975 6.230185 9.481895 5.006185 5.942413 18 C 2.538971 6.267996 8.774569 4.116111 5.455299 19 C 8.173560 11.465577 12.344998 8.002625 9.420439 20 C 3.976234 7.543417 9.508916 4.793164 6.229247 21 C 4.690852 8.614027 10.868127 6.119327 7.228495 22 C 6.061820 9.833715 11.685726 6.999546 8.167436 23 C 6.750437 10.111330 11.288054 6.793366 8.237117 24 C 6.282526 9.221277 9.986534 5.628558 7.375828 25 C 4.970172 7.911089 9.025912 4.496466 6.326462 26 C 5.198962 2.365698 3.614112 2.345787 2.878115 27 C 6.351664 3.615334 2.342722 2.633979 3.659866 28 C 7.500249 4.068766 1.341734 4.015355 4.606999 29 C 7.731217 3.612043 2.345440 4.924647 4.942613 30 C 6.820053 2.344409 3.600930 4.776706 4.389528 31 C 5.518311 1.357313 4.053500 3.666056 3.355985 32 H 8.263857 6.222697 6.220209 4.910164 3.112923 33 H 6.232679 2.673550 5.807719 4.648872 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413008 35 H 2.839177 2.352894 6.087052 3.347110 4.019963 36 H 2.445148 7.119534 10.555259 6.063903 6.844113 37 H 4.413467 8.614988 11.380532 6.625178 7.451078 38 H 6.757565 10.685114 12.732565 8.021465 9.012761 39 H 7.105232 9.670432 9.842991 5.803622 7.712440 40 H 4.909898 7.309915 8.015222 3.633702 5.816071 41 H 6.505836 4.498556 2.585435 2.239570 3.915245 42 H 8.755116 4.498987 2.583733 5.963711 5.902537 43 H 7.251836 2.556107 4.497887 5.740971 5.045346 44 H 3.700198 2.319599 6.396018 3.345315 2.052662 45 H 3.616998 3.891644 6.706851 2.577474 2.053652 46 H 4.227997 4.804097 5.416709 2.555041 5.203605 47 H 3.541537 4.577845 6.407303 3.897240 5.934151 48 H 4.647033 3.727066 4.682899 3.259812 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675358 0.000000 9 N 9.780783 11.995512 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830624 0.000000 11 C 2.202501 1.316399 5.756776 11.720968 2.080831 12 C 2.435731 3.585620 3.288224 9.919205 3.463119 13 C 3.210729 4.413596 2.959810 9.975294 4.228169 14 C 4.647832 5.820344 2.465270 10.012688 5.718018 15 C 5.699129 6.886751 3.135655 10.288702 6.730885 16 C 4.957199 6.459510 1.300712 8.866630 6.176390 17 C 6.431918 8.090078 2.300827 7.744171 7.689331 18 C 5.708325 7.603118 1.376160 6.844832 7.014859 19 C 8.852891 11.077002 6.466732 1.158931 9.957808 20 C 6.183373 8.269091 2.455416 5.378752 7.478783 21 C 7.159026 9.206740 3.726274 4.819549 8.411572 22 C 7.906181 10.033701 4.865289 3.500815 9.112263 23 C 7.797018 10.015919 5.071484 2.586650 8.973902 24 C 6.909342 9.160160 4.230315 3.503487 8.102989 25 C 6.047981 8.252765 2.851618 4.822717 7.313986 26 C 3.660023 4.168027 4.416995 11.331586 4.287142 27 C 4.040358 4.525590 5.179527 11.554460 4.492820 28 C 5.013282 4.953490 6.521646 12.881402 5.162911 29 C 5.607336 5.082427 7.185223 13.935879 5.627337 30 C 5.335928 4.756039 6.661276 13.759933 5.457793 31 C 4.413735 4.287579 5.338184 12.519263 4.809573 32 H 2.093536 2.144024 6.855704 10.843444 1.077154 33 H 3.225135 2.145373 6.092419 12.481206 3.138843 34 H 3.450933 5.364173 1.995169 8.158933 4.689763 35 H 5.073566 5.880975 3.315369 10.917510 6.018239 36 H 7.317932 8.950307 3.339809 7.701483 8.554782 37 H 7.529069 9.441207 4.069135 5.620883 8.761716 38 H 8.758674 10.837783 5.823073 3.479429 9.931118 39 H 7.113856 9.371713 4.865504 3.484928 8.241215 40 H 5.540848 7.723281 2.495557 5.635667 6.799173 41 H 3.976298 4.878655 4.934904 10.782830 4.541110 42 H 6.520412 5.769593 8.253938 14.945237 6.396481 43 H 6.091431 5.237930 7.413484 14.645949 6.122071 44 H 3.279004 3.905814 3.767067 10.645580 4.105402 45 H 2.599791 4.192899 2.687531 8.939281 3.800781 46 H 5.620796 7.057149 2.928831 9.535589 6.701923 47 H 6.657606 7.844540 3.443097 10.479335 7.722729 48 H 5.898806 6.796931 4.135805 11.232161 6.775270 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697933 2.530122 1.561002 0.000000 15 C 5.861864 3.896583 2.549151 1.529011 0.000000 16 C 5.368310 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642811 4.775271 3.903996 4.685483 18 C 6.701334 4.261539 4.243358 3.657515 4.328795 19 C 10.729009 8.843316 8.894514 8.885682 9.193763 20 C 7.539335 5.241591 5.256566 4.914255 5.440695 21 C 8.503612 6.289249 6.503704 6.129125 6.732218 22 C 9.460516 7.365747 7.566229 7.320383 7.834966 23 C 9.560201 7.552870 7.595954 7.511331 7.870750 24 C 8.714077 6.707620 6.562484 6.562978 6.804649 25 C 7.670207 5.508704 5.308923 5.204922 5.503890 26 C 3.274622 2.526941 1.516902 2.515738 3.005706 27 C 3.986429 3.631132 2.524537 3.557027 3.573422 28 C 4.569929 4.767813 3.792909 4.697815 4.577778 29 C 4.598188 5.104471 4.333103 5.071076 5.083687 30 C 3.985966 4.385460 3.832047 4.404096 4.703223 31 C 3.274276 3.084533 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126785 6.639813 7.571113 33 H 1.077356 2.827095 3.681026 4.707061 5.884516 34 H 4.661538 2.620553 1.920117 2.501495 3.035399 35 H 4.647661 2.757700 2.158325 1.090038 2.155043 36 H 7.929042 5.585191 5.825819 4.937392 5.690517 37 H 8.659579 6.449448 6.798032 6.300342 7.019207 38 H 10.274766 8.229357 8.528019 8.252154 8.814278 39 H 9.033156 7.165611 6.900386 7.033040 7.137504 40 H 7.147333 5.020283 4.586437 4.572748 4.724560 41 H 4.480680 3.884815 2.719074 3.784437 3.663655 42 H 5.421529 6.151423 5.412401 6.114783 6.040622 43 H 4.453687 5.044310 4.676126 5.091554 5.453681 44 H 2.650856 1.086822 2.180831 2.667081 4.136702 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165342 4.168771 2.766972 2.156114 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018715 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447068 2.416751 23 C 6.306028 5.195730 4.258191 1.427721 2.792105 24 C 5.521080 4.934831 3.752697 2.447983 2.416780 25 C 4.140597 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277353 6.743692 27 C 4.831656 7.194106 6.541543 10.561880 7.379016 28 C 6.074319 8.471406 7.885291 11.906743 8.755035 29 C 6.521302 8.908974 8.511964 12.922798 9.527377 30 C 5.825089 8.127477 7.909770 12.699390 9.051041 31 C 4.495733 6.774630 6.558646 11.440333 7.717165 32 H 7.043086 8.465461 7.693688 10.053687 7.990188 33 H 5.483050 7.204109 7.028736 11.452392 8.019263 34 H 2.498463 4.243892 3.233188 7.104563 3.827131 35 H 2.116813 4.256528 4.325156 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635704 2.665088 3.396883 39 H 6.158813 5.871966 4.619208 2.667282 3.396724 40 H 3.755351 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832541 6.940990 42 H 7.578770 9.968737 9.584196 13.946312 10.596231 43 H 6.468238 8.672351 8.596874 13.568344 9.808875 44 H 3.049304 4.665481 4.602096 9.545836 5.747082 45 H 2.623368 3.921527 3.446821 7.860652 4.308947 46 H 2.745621 4.789297 4.146989 8.477237 5.020530 47 H 2.700053 4.528912 4.396529 9.376465 5.559680 48 H 3.427317 5.715043 5.377685 10.154588 6.478353 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012192 9.055093 9.015267 7.911972 6.700164 27 C 8.711409 9.628429 9.393107 8.173887 7.079442 28 C 10.088292 11.010341 10.757908 9.520395 8.445697 29 C 10.817754 11.836882 11.713370 10.535978 9.383835 30 C 10.270426 11.383239 11.420372 10.341309 9.107809 31 C 8.912950 10.044796 10.136574 9.106838 7.846119 32 H 8.879300 9.442916 9.191026 8.330446 7.694295 33 H 8.969996 10.022683 10.224560 9.403455 8.276922 34 H 5.160738 6.037918 5.861530 4.729850 3.552056 35 H 6.797326 8.060483 8.379223 7.515491 6.143622 36 H 2.914982 4.237332 5.264309 5.280516 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296466 9.101408 8.733033 7.457225 6.460445 42 H 11.892832 12.903423 12.754389 11.557540 10.424640 43 H 10.976480 12.139623 12.262298 11.233669 9.970260 44 H 6.692580 7.867239 8.214303 7.467641 6.220851 45 H 5.283423 6.336366 6.570629 5.817277 4.652547 46 H 6.374896 7.348602 7.216833 6.058092 4.837717 47 H 6.758737 7.900331 8.039831 7.068814 5.767777 48 H 7.786841 8.873834 8.856159 7.736163 6.465984 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176873 5.176494 5.772262 6.334937 6.329237 33 H 3.348067 4.237493 4.660431 4.382042 3.515004 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706001 3.936623 4.874314 4.943880 4.031680 36 H 7.235664 8.262800 9.533168 9.935398 9.105489 37 H 8.309215 9.146090 10.504739 11.118308 10.448010 38 H 10.029805 10.650157 12.032733 12.826649 12.324534 39 H 8.139334 8.219543 9.518583 10.628903 10.574009 40 H 5.883827 6.142779 7.490301 8.483736 8.304203 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888944 4.185173 5.163145 5.223256 4.252032 45 H 3.444737 4.433508 5.670018 6.125375 5.452864 46 H 3.359488 3.616189 4.721985 5.487675 5.324555 47 H 3.997925 4.616558 5.528318 5.915556 5.449094 48 H 2.664475 3.042593 3.799993 4.217542 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774550 0.000000 33 H 2.902217 4.150439 0.000000 34 H 4.417800 5.331265 5.207676 0.000000 35 H 2.797025 7.017851 4.409611 3.507371 0.000000 36 H 7.756325 9.310250 8.046200 5.279218 5.197183 37 H 9.072860 9.301150 9.026151 5.700317 6.817860 38 H 10.971866 10.242456 10.818334 7.063386 8.931859 39 H 9.411380 8.364222 9.786911 4.994579 8.045870 40 H 7.099426 7.196772 7.761656 2.741991 5.591225 41 H 3.357700 5.078584 4.931247 3.150423 4.414839 42 H 3.376614 7.025003 5.155073 6.903201 5.941830 43 H 2.128704 7.013704 3.758998 6.533451 4.522016 44 H 2.962225 5.150013 2.559374 3.528069 2.456504 45 H 4.131973 4.665050 3.718583 2.379853 3.252107 46 H 4.351664 7.432437 6.365624 2.576274 3.053653 47 H 4.501210 8.585665 6.689815 3.866919 2.513065 48 H 3.200020 7.616013 5.752990 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693499 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941578 2.469164 0.000000 41 H 8.187343 8.843055 10.147162 7.398571 5.472360 42 H 10.990457 12.196722 13.897863 11.612047 9.505220 43 H 9.597241 11.068616 13.046743 11.520551 9.212945 44 H 5.528235 6.684854 8.665981 8.017253 5.815000 45 H 4.820978 5.454472 7.177322 6.353755 4.313752 46 H 5.806227 6.818424 8.372629 6.278704 3.955055 47 H 5.431144 6.955514 8.830811 7.476222 5.102153 48 H 6.719084 8.079681 9.865089 7.988493 5.618465 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643394 6.232705 4.704611 0.000000 45 H 4.474890 7.182288 6.118872 1.768568 0.000000 46 H 3.380583 6.440119 6.187558 4.648970 4.321500 47 H 4.729874 6.819839 6.074910 4.773852 4.900831 48 H 3.322966 5.107479 4.707067 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244625200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846354449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000009 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.78D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 0.000001152 -0.000000261 2 9 0.000001263 0.000001533 0.000000512 3 9 0.000000559 0.000000443 0.000000225 4 8 -0.000000074 -0.000000138 -0.000000019 5 7 0.000001271 -0.000000211 0.000000665 6 7 0.000001173 -0.000000927 0.000000692 7 7 0.000002048 -0.000000564 0.000001165 8 7 -0.000000619 0.000000167 -0.000000366 9 7 -0.000002320 -0.000003074 -0.000000953 10 6 0.000001686 -0.000001042 0.000000986 11 6 0.000001832 0.000000013 0.000001034 12 6 0.000000798 0.000000159 0.000000420 13 6 0.000000333 0.000000420 0.000000108 14 6 -0.000000051 0.000000995 -0.000000083 15 6 -0.000000580 0.000001212 -0.000000411 16 6 -0.000000302 0.000000704 -0.000000261 17 6 -0.000000665 0.000000497 -0.000000390 18 6 -0.000000780 -0.000000026 -0.000000395 19 6 -0.000002231 -0.000002450 -0.000001042 20 6 -0.000001089 -0.000000675 -0.000000536 21 6 -0.000001159 -0.000000935 -0.000000504 22 6 -0.000001345 -0.000001588 -0.000000718 23 6 -0.000001744 -0.000001915 -0.000000746 24 6 -0.000001661 -0.000001728 -0.000000548 25 6 -0.000001272 -0.000001124 -0.000000579 26 6 0.000000586 0.000000751 0.000000248 27 6 0.000000431 0.000000453 0.000000211 28 6 0.000000685 0.000000732 0.000000348 29 6 0.000001147 0.000001275 0.000000486 30 6 0.000001326 0.000001532 0.000000585 31 6 0.000001063 0.000001225 0.000000463 32 1 0.000001729 -0.000001580 0.000001063 33 1 0.000002028 0.000000490 0.000001050 34 1 -0.000000278 -0.000000290 -0.000000115 35 1 0.000000267 0.000001420 0.000000013 36 1 -0.000000748 0.000000534 -0.000000423 37 1 -0.000001044 -0.000000568 -0.000000485 38 1 -0.000001582 -0.000001663 -0.000000744 39 1 -0.000001862 -0.000002012 -0.000000786 40 1 -0.000001264 -0.000000928 -0.000000614 41 1 0.000000113 0.000000018 0.000000052 42 1 0.000001334 0.000001467 0.000000583 43 1 0.000001651 0.000001964 0.000000706 44 1 0.000001065 0.000000627 0.000000511 45 1 0.000000614 -0.000000108 0.000000333 46 1 -0.000000872 0.000000754 -0.000000538 47 1 -0.000000842 0.000001579 -0.000000601 48 1 -0.000000398 0.000001428 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000033 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 Trust test= 0.00D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.42291241D-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= 1.67554888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13789 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24577 A45 1.98977 -0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 -0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 -0.00000 -0.00000 -3.11531 D5 1.20136 0.00000 0.00000 -0.00001 -0.00001 1.20134 D6 -0.89671 -0.00000 0.00000 -0.00001 -0.00001 -0.89673 D7 -2.97702 0.00000 0.00000 -0.00001 -0.00001 -2.97703 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.627494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090841 6.694008 2 9 0 -1.723571 11.016846 3.033705 3 9 0 2.311087 9.211232 -0.086309 4 8 0 1.182469 8.320948 4.470129 5 7 0 1.081531 11.278820 4.989414 6 7 0 2.355154 11.067799 5.378242 7 7 0 2.183449 13.004709 4.225265 8 7 0 -0.474355 7.323288 6.509525 9 7 0 3.564420 4.011022 12.041785 10 6 0 2.971843 12.129525 4.897513 11 6 0 1.001219 12.430688 4.301022 12 6 0 0.044779 10.309815 5.235368 13 6 0 0.064245 9.133170 4.230339 14 6 0 -1.252291 8.309442 4.388233 15 6 0 -1.246131 7.079329 3.480126 16 6 0 -1.420544 7.885668 5.816482 17 6 0 -2.169508 7.369002 8.064573 18 6 0 -0.874058 7.026974 7.792589 19 6 0 2.813719 4.524073 11.323212 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191055 6.311981 10.084735 22 6 0 0.701831 5.700208 10.942723 23 6 0 1.886969 5.155126 10.439305 24 6 0 2.162979 5.231876 9.071953 25 6 0 1.260668 5.843319 8.221574 26 6 0 0.183186 9.635529 2.803987 27 6 0 1.216695 9.193195 1.985001 28 6 0 1.305867 9.653692 0.684413 29 6 0 0.399081 10.549151 0.148837 30 6 0 -0.633363 11.001703 0.958259 31 6 0 -0.719154 10.539121 2.255744 32 1 0 4.028201 12.281051 5.043831 33 1 0 0.073632 12.798908 3.895200 34 1 0 1.028594 7.882515 5.322464 35 1 0 -2.084131 8.959721 4.117377 36 1 0 -2.727618 7.220860 8.972579 37 1 0 -1.093642 6.747476 10.489826 38 1 0 0.493906 5.647095 12.001431 39 1 0 3.079460 4.810933 8.684750 40 1 0 1.467141 5.898095 7.163147 41 1 0 1.944559 8.498204 2.371683 42 1 0 0.505972 10.884649 -0.871747 43 1 0 -1.366771 11.708203 0.598874 44 1 0 -0.910052 10.827563 5.197707 45 1 0 0.190137 9.913114 6.237514 46 1 0 -0.388017 6.452607 3.714420 47 1 0 -2.155310 6.497321 3.620375 48 1 0 -1.183261 7.378029 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655284 4.216188 4.777815 0.000000 5 N 5.378458 3.429580 5.616911 3.004805 0.000000 6 N 6.182117 4.704832 5.771490 3.121706 1.348271 7 N 7.489351 4.542710 5.744251 4.795782 2.185598 8 N 2.551627 5.223431 7.404596 2.810610 4.514172 9 N 9.329668 12.577357 13.255327 9.032116 10.426964 10 C 7.350257 5.172885 5.813047 4.229630 2.074951 11 C 6.307647 3.321073 5.597261 4.117209 1.344296 12 C 3.965843 2.911060 5.887553 2.415683 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436165 3.824311 15 C 3.753681 3.991401 5.469760 2.901693 5.033059 16 C 1.733004 4.199994 7.108104 2.962738 4.296266 17 C 1.712975 6.230189 9.481899 5.006194 5.942435 18 C 2.538971 6.267992 8.774575 4.116116 5.455301 19 C 8.173560 11.465558 12.345010 8.002624 9.420409 20 C 3.976234 7.543408 9.508924 4.793167 6.229238 21 C 4.690851 8.614022 10.868142 6.119339 7.228504 22 C 6.061819 9.833707 11.685742 6.999555 8.167435 23 C 6.750437 10.111314 11.288066 6.793366 8.237092 24 C 6.282527 9.221257 9.986540 5.628548 7.375785 25 C 4.970173 7.911071 9.025915 4.496455 6.326423 26 C 5.198970 2.365698 3.614112 2.345787 2.878110 27 C 6.351668 3.615334 2.342722 2.633980 3.659863 28 C 7.500252 4.068765 1.341734 4.015355 4.606994 29 C 7.731220 3.612043 2.345440 4.924648 4.942604 30 C 6.820059 2.344409 3.600930 4.776706 4.389517 31 C 5.518319 1.357313 4.053500 3.666055 3.355976 32 H 8.263896 6.222676 6.220177 4.910166 3.112923 33 H 6.232693 2.673547 5.807757 4.648891 2.126930 34 H 4.167093 4.757821 5.715340 0.970761 3.413007 35 H 2.839177 2.352894 6.087050 3.347109 4.019960 36 H 2.445147 7.119540 10.555264 6.063913 6.844141 37 H 4.413465 8.614991 11.380550 6.625198 7.451107 38 H 6.757563 10.685108 12.732584 8.021479 9.012770 39 H 7.105233 9.670407 9.842993 5.803603 7.712380 40 H 4.909901 7.309893 8.015219 3.633676 5.816014 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902528 43 H 7.251842 2.556107 4.497887 5.740971 5.045334 44 H 3.700221 2.319601 6.396022 3.345315 2.052662 45 H 3.617037 3.891644 6.706848 2.577473 2.053653 46 H 4.227982 4.804097 5.416707 2.555039 5.203606 47 H 3.541509 4.577847 6.407302 3.897239 5.934151 48 H 4.647017 3.727067 4.682898 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675351 0.000000 9 N 9.780759 11.995477 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830598 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435732 3.585620 3.288209 9.919173 3.463119 13 C 3.210722 4.413600 2.959805 9.975285 4.228166 14 C 4.647829 5.820344 2.465272 10.012691 5.718016 15 C 5.699122 6.886754 3.135668 10.288727 6.730882 16 C 4.957208 6.459514 1.300712 8.866631 6.176397 17 C 6.431955 8.090099 2.300827 7.744171 7.689364 18 C 5.708340 7.603122 1.376160 6.844832 7.014872 19 C 8.852870 11.076971 6.466732 1.158931 9.957786 20 C 6.183377 8.269084 2.455417 5.378752 7.478786 21 C 7.159055 9.206751 3.726275 4.819548 8.411599 22 C 7.906199 10.033702 4.865291 3.500815 9.112279 23 C 7.797004 10.015895 5.071484 2.586650 8.973887 24 C 6.909301 9.160117 4.230316 3.503487 8.102948 25 C 6.047945 8.252728 2.851619 4.822716 7.313951 26 C 3.660004 4.168028 4.416993 11.331581 4.287129 27 C 4.040336 4.525597 5.179529 11.554464 4.492806 28 C 5.013255 4.953493 6.521648 12.881408 5.162890 29 C 5.607307 5.082420 7.185224 13.935879 5.627310 30 C 5.335902 4.756026 6.661274 13.759925 5.457766 31 C 4.413714 4.287568 5.338179 12.519253 4.809552 32 H 2.093536 2.144024 6.855704 10.843423 1.077154 33 H 3.225135 2.145373 6.092405 12.481161 3.138843 34 H 3.450929 5.364179 1.995170 8.158930 4.689765 35 H 5.073561 5.880970 3.315367 10.917508 6.018234 36 H 7.317976 8.950334 3.339809 7.701482 8.554823 37 H 7.529122 9.441240 4.069137 5.620881 8.761768 38 H 8.758706 10.837795 5.823074 3.479428 9.931149 39 H 7.113789 9.371649 4.865504 3.484928 8.241148 40 H 5.540785 7.723225 2.495557 5.635666 6.799113 41 H 3.976280 4.878670 4.934908 10.782840 4.541103 42 H 6.520382 5.769585 8.253939 14.945238 6.396452 43 H 6.091404 5.237910 7.413480 14.645937 6.122041 44 H 3.279005 3.905811 3.767046 10.645540 4.105402 45 H 2.599797 4.192898 2.687515 8.939241 3.800784 46 H 5.620791 7.057155 2.928849 9.535623 6.701922 47 H 6.657602 7.844541 3.443112 10.479368 7.722726 48 H 5.898795 6.796933 4.135816 11.232188 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891601 2.505336 1.499263 2.477734 17 C 7.059638 4.642827 4.775278 3.903996 4.685476 18 C 6.701331 4.261536 4.243359 3.657516 4.328800 19 C 10.728974 8.843285 8.894506 8.885685 9.193787 20 C 7.539322 5.241577 5.256563 4.914257 5.440708 21 C 8.503613 6.289249 6.503709 6.129128 6.732226 22 C 9.460508 7.365739 7.566231 7.320385 7.834979 23 C 9.560172 7.552844 7.595947 7.511334 7.870772 24 C 8.714033 6.707580 6.562469 6.562981 6.804678 25 C 7.670168 5.508666 5.308908 5.204924 5.503916 26 C 3.274631 2.526941 1.516902 2.515738 3.005706 27 C 3.986445 3.631131 2.524537 3.557026 3.573421 28 C 4.569943 4.767812 3.792909 4.697815 4.577778 29 C 4.598195 5.104470 4.333103 5.071076 5.083688 30 C 3.985965 4.385458 3.832047 4.404096 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681038 4.707065 5.884526 34 H 4.661543 2.620547 1.920116 2.501498 3.035406 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929060 5.585210 5.825828 4.937391 5.690508 37 H 8.659598 6.449464 6.798045 6.300345 7.019207 38 H 10.274766 8.229355 8.528024 8.252156 8.814287 39 H 9.033096 7.165559 6.900364 7.033043 7.137539 40 H 7.147281 5.020231 4.586413 4.572751 4.724595 41 H 4.480700 3.884816 2.719075 3.784437 3.663654 42 H 5.421535 6.151421 5.412401 6.114783 6.040623 43 H 4.453680 5.044308 4.676125 5.091555 5.453682 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206709 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727867 10.277348 6.743691 27 C 4.831657 7.194111 6.541547 10.561884 7.379020 28 C 6.074320 8.471410 7.885295 11.906748 8.755040 29 C 6.521303 8.908977 8.511966 12.922799 9.527379 30 C 5.825089 8.127481 7.909770 12.699383 9.051038 31 C 4.495734 6.774634 6.558645 11.440323 7.717161 32 H 7.043096 8.465500 7.693707 10.053671 7.990198 33 H 5.483048 7.204111 7.028725 11.452351 8.019241 34 H 2.498467 4.243902 3.233194 7.104561 3.827134 35 H 2.116813 4.256527 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665087 3.396883 39 H 6.158814 5.871967 4.619209 2.667281 3.396724 40 H 3.755353 4.025090 2.674281 4.583378 2.142896 41 H 4.854458 7.114045 6.284532 9.832550 6.940997 42 H 7.578770 9.968740 9.584198 13.946313 10.596233 43 H 6.468239 8.672353 8.596872 13.568334 9.808871 44 H 3.049300 4.665489 4.602084 9.545798 5.747061 45 H 2.623376 3.921552 3.446821 7.860615 4.308931 46 H 2.745622 4.789292 4.146998 8.477269 5.020550 47 H 2.700052 4.528899 4.396534 9.376495 5.559696 48 H 3.427317 5.715037 5.377690 10.154613 6.478366 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055096 9.015263 7.911962 6.700155 27 C 8.711420 9.628439 9.393111 8.173885 7.079439 28 C 10.088303 11.010351 10.757913 9.520395 8.445696 29 C 10.817761 11.836887 11.713371 10.535975 9.383831 30 C 10.270428 11.383239 11.420367 10.341299 9.107800 31 C 8.912951 10.044795 10.136565 9.106824 7.846106 32 H 8.879337 9.442943 9.191018 8.330407 7.694263 33 H 8.969985 10.022663 10.224525 9.403410 8.276883 34 H 5.160750 6.037926 5.861529 4.729839 3.552044 35 H 6.797325 8.060481 8.379222 7.515490 6.143621 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101423 8.733042 7.457227 6.460446 42 H 11.892839 12.903430 12.754391 11.557538 10.424637 43 H 10.976479 12.139619 12.262290 11.233656 9.970250 44 H 6.692569 7.867220 8.214269 7.467597 6.220811 45 H 5.283425 6.336356 6.570596 5.817228 4.652501 46 H 6.374910 7.348622 7.216863 6.058129 4.837751 47 H 6.758743 7.900344 8.039859 7.068853 5.767813 48 H 7.786849 8.873847 8.856182 7.736191 6.466009 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176855 5.176472 5.772230 6.334900 6.329202 33 H 3.348091 4.237525 4.660465 4.382072 3.515025 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235671 8.262806 9.533172 9.935402 9.105493 37 H 8.309227 9.146106 10.504754 11.118319 10.448017 38 H 10.029812 10.650170 12.032747 12.826658 12.324537 39 H 8.139318 8.219535 9.518578 10.628895 10.573994 40 H 5.883810 6.142768 7.490294 8.483727 8.304189 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997925 4.616557 5.528318 5.915557 5.449096 48 H 2.664475 3.042593 3.799994 4.217543 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417800 5.331266 5.207683 0.000000 35 H 2.797024 7.017845 4.409610 3.507373 0.000000 36 H 7.756331 9.310299 8.046204 5.279229 5.197182 37 H 9.072867 9.301214 9.026153 5.700336 6.817859 38 H 10.971867 10.242500 10.818320 7.063398 8.931857 39 H 9.411362 8.364153 9.786855 4.994560 8.045869 40 H 7.099409 7.196711 7.761608 2.741962 5.591225 41 H 3.357700 5.078569 4.931280 3.150425 4.414838 42 H 3.376614 7.024962 5.155103 6.903202 5.941830 43 H 2.128704 7.013667 3.759011 6.533451 4.522016 44 H 2.962228 5.150014 2.559367 3.528062 2.456503 45 H 4.131972 4.665054 3.718577 2.379845 3.252112 46 H 4.351664 7.432434 6.365637 2.576282 3.053653 47 H 4.501212 8.585661 6.689821 3.866926 2.513065 48 H 3.200021 7.616001 5.753005 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187349 8.843075 10.147181 7.398567 5.472351 42 H 10.990460 12.196733 13.897871 11.612041 9.505213 43 H 9.597245 11.068620 13.046742 11.520534 9.212931 44 H 5.528247 6.684858 8.665968 8.017201 5.814951 45 H 4.821007 5.454494 7.177321 6.353692 4.313689 46 H 5.806220 6.818430 8.372646 6.278748 3.955100 47 H 5.431127 6.955507 8.830818 7.476270 5.102201 48 H 6.719075 8.079682 9.865099 7.988528 5.618497 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648968 4.321502 47 H 4.729873 6.819841 6.074912 4.773850 4.900836 48 H 3.322965 5.107480 4.707069 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246600044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848329295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000017 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 0.000001162 -0.000000227 2 9 0.000001234 0.000001505 0.000000526 3 9 0.000000569 0.000000440 0.000000230 4 8 -0.000000015 -0.000000165 0.000000034 5 7 0.000001128 -0.000000222 0.000000774 6 7 0.000001005 -0.000000885 0.000000613 7 7 0.000002228 -0.000000487 0.000001075 8 7 -0.000000563 0.000000072 -0.000000375 9 7 -0.000002288 -0.000003107 -0.000000943 10 6 0.000001756 -0.000000955 0.000001072 11 6 0.000001719 -0.000000322 0.000001036 12 6 0.000000911 0.000000298 0.000000435 13 6 0.000000266 0.000000581 0.000000139 14 6 0.000000005 0.000000998 -0.000000131 15 6 -0.000000601 0.000001172 -0.000000440 16 6 -0.000000428 0.000000774 -0.000000213 17 6 -0.000000582 0.000000545 -0.000000371 18 6 -0.000000834 -0.000000044 -0.000000334 19 6 -0.000002019 -0.000002602 -0.000000826 20 6 -0.000001101 -0.000000681 -0.000000528 21 6 -0.000001193 -0.000000863 -0.000000594 22 6 -0.000001684 -0.000001410 -0.000000642 23 6 -0.000001706 -0.000001947 -0.000000675 24 6 -0.000001660 -0.000001682 -0.000000941 25 6 -0.000001375 -0.000001091 -0.000000638 26 6 0.000000588 0.000000712 0.000000226 27 6 0.000000360 0.000000451 0.000000330 28 6 0.000000698 0.000000774 0.000000217 29 6 0.000001110 0.000001268 0.000000510 30 6 0.000001275 0.000001509 0.000000682 31 6 0.000001183 0.000001216 0.000000389 32 1 0.000001752 -0.000001574 0.000001080 33 1 0.000002045 0.000000533 0.000001013 34 1 -0.000000274 -0.000000283 -0.000000181 35 1 0.000000254 0.000001397 0.000000020 36 1 -0.000000713 0.000000524 -0.000000476 37 1 -0.000000985 -0.000000574 -0.000000499 38 1 -0.000001566 -0.000001670 -0.000000679 39 1 -0.000001784 -0.000002071 -0.000000795 40 1 -0.000001266 -0.000000944 -0.000000575 41 1 0.000000145 0.000000016 0.000000079 42 1 0.000001347 0.000001461 0.000000579 43 1 0.000001651 0.000001958 0.000000697 44 1 0.000001132 0.000000607 0.000000527 45 1 0.000000578 -0.000000141 0.000000270 46 1 -0.000000876 0.000000756 -0.000000542 47 1 -0.000000842 0.000001584 -0.000000596 48 1 -0.000000384 0.000001406 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000047 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.18D-12 DEPred=-7.63D-12 R= 4.17D-01 Trust test= 4.17D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.72579341D-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= 1.67554881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000294 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.594303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900772 8.090900 6.694031 2 9 0 -1.723594 11.016820 3.033674 3 9 0 2.311118 9.211238 -0.086289 4 8 0 1.182480 8.320987 4.470151 5 7 0 1.081498 11.278852 4.989417 6 7 0 2.355111 11.067858 5.378296 7 7 0 2.183423 13.004731 4.225255 8 7 0 -0.474351 7.323282 6.509524 9 7 0 3.564398 4.010930 12.041750 10 6 0 2.971803 12.129577 4.897559 11 6 0 1.001197 12.430699 4.300988 12 6 0 0.044750 10.309841 5.235361 13 6 0 0.064244 9.133187 4.230343 14 6 0 -1.252281 8.309439 4.388235 15 6 0 -1.246093 7.079316 3.480142 16 6 0 -1.420535 7.885678 5.816488 17 6 0 -2.169481 7.369059 8.064594 18 6 0 -0.874044 7.026993 7.792596 19 6 0 2.813703 4.524001 11.323185 20 6 0 0.071487 6.388577 8.713487 21 6 0 -0.191013 6.312032 10.084743 22 6 0 0.701865 5.700236 10.942724 23 6 0 1.886961 5.155080 10.439288 24 6 0 2.162937 5.231778 9.071925 25 6 0 1.260634 5.843244 8.221555 26 6 0 0.183188 9.635533 2.803987 27 6 0 1.216710 9.193207 1.985014 28 6 0 1.305885 9.653690 0.684421 29 6 0 0.399087 10.549127 0.148827 30 6 0 -0.633371 11.001672 0.958237 31 6 0 -0.719163 10.539103 2.255726 32 1 0 4.028154 12.281120 5.043910 33 1 0 0.073620 12.798895 3.895123 34 1 0 1.028598 7.882543 5.322480 35 1 0 -2.084129 8.959702 4.117366 36 1 0 -2.727583 7.220936 8.972609 37 1 0 -1.093566 6.747587 10.489847 38 1 0 0.493967 5.647163 12.001439 39 1 0 3.079386 4.810777 8.684708 40 1 0 1.467080 5.897982 7.163120 41 1 0 1.944584 8.498233 2.371709 42 1 0 0.505979 10.884615 -0.871759 43 1 0 -1.366789 11.708154 0.598838 44 1 0 -0.910085 10.827579 5.197682 45 1 0 0.190097 9.913149 6.237513 46 1 0 -0.387973 6.452609 3.714452 47 1 0 -2.155265 6.497296 3.620388 48 1 0 -1.183215 7.378004 2.435297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831663 0.000000 3 F 8.625062 5.410470 0.000000 4 O 4.655269 4.216188 4.777815 0.000000 5 N 5.378403 3.429596 5.616919 3.004796 0.000000 6 N 6.182050 4.704857 5.771538 3.121712 1.348271 7 N 7.489301 4.542734 5.744241 4.795760 2.185598 8 N 2.551627 5.223443 7.404590 2.810613 4.514191 9 N 9.329667 12.577391 13.255310 9.032123 10.427027 10 C 7.350195 5.172915 5.813084 4.229623 2.074952 11 C 6.307604 3.321088 5.597233 4.117184 1.344296 12 C 3.965793 2.911062 5.887555 2.415681 1.440249 13 C 3.993424 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753712 3.991400 5.469759 2.901695 5.033060 16 C 1.733004 4.199993 7.108102 2.962736 4.296259 17 C 1.712975 6.230179 9.481892 5.006180 5.942395 18 C 2.538971 6.267997 8.774566 4.116109 5.455297 19 C 8.173559 11.465590 12.344994 8.002629 9.420465 20 C 3.976234 7.543422 9.508912 4.793163 6.229254 21 C 4.690853 8.614024 10.868116 6.119316 7.228481 22 C 6.061820 9.833716 11.685716 6.999538 8.167432 23 C 6.750436 10.111341 11.288051 6.793369 8.237138 24 C 6.282524 9.221296 9.986538 5.628573 7.375872 25 C 4.970170 7.911106 9.025916 4.496482 6.326503 26 C 5.198956 2.365698 3.614112 2.345787 2.878118 27 C 6.351660 3.615334 2.342722 2.633979 3.659869 28 C 7.500246 4.068765 1.341734 4.015355 4.607005 29 C 7.731212 3.612042 2.345440 4.924647 4.942620 30 C 6.820046 2.344409 3.600930 4.776706 4.389535 31 C 5.518303 1.357313 4.053500 3.666055 3.355991 32 H 8.263829 6.222709 6.220235 4.910164 3.112924 33 H 6.232665 2.673549 5.807695 4.648859 2.126929 34 H 4.167076 4.757823 5.715336 0.970761 3.413011 35 H 2.839177 2.352893 6.087050 3.347111 4.019965 36 H 2.445148 7.119528 10.555256 6.063896 6.844092 37 H 4.413468 8.614975 11.380514 6.625158 7.451040 38 H 6.757565 10.685111 12.732550 8.021452 9.012745 39 H 7.105230 9.670458 9.843002 5.803647 7.712505 40 H 4.909895 7.309940 8.015235 3.633736 5.816135 41 H 6.505833 4.498556 2.585436 2.239570 3.915246 42 H 8.755112 4.498987 2.583733 5.963711 5.902545 43 H 7.251828 2.556107 4.497887 5.740970 5.045354 44 H 3.700177 2.319599 6.396018 3.345315 2.052662 45 H 3.616970 3.891643 6.706853 2.577474 2.053651 46 H 4.228008 4.804098 5.416710 2.555042 5.203604 47 H 3.541559 4.577845 6.407301 3.897241 5.934151 48 H 4.647046 3.727069 4.682895 3.259810 5.183538 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675365 0.000000 9 N 9.780809 11.995546 7.608462 0.000000 10 C 1.318584 1.356256 6.129835 10.830654 0.000000 11 C 2.202500 1.316399 5.756785 11.721002 2.080831 12 C 2.435731 3.585620 3.288235 9.919230 3.463119 13 C 3.210735 4.413593 2.959815 9.975303 4.228171 14 C 4.647835 5.820343 2.465268 10.012686 5.718020 15 C 5.699133 6.886749 3.135644 10.288681 6.730888 16 C 4.957194 6.459507 1.300712 8.866630 6.176385 17 C 6.431893 8.090062 2.300827 7.744170 7.689307 18 C 5.708316 7.603116 1.376160 6.844831 7.014852 19 C 8.852914 11.077032 6.466731 1.158931 9.957834 20 C 6.183373 8.269099 2.455416 5.378751 7.478785 21 C 7.158999 9.206724 3.726272 4.819549 8.411546 22 C 7.906165 10.033695 4.865288 3.500815 9.112248 23 C 7.797035 10.015943 5.071483 2.586650 8.973921 24 C 6.909389 9.160209 4.230316 3.503487 8.103038 25 C 6.048023 8.252808 2.851620 4.822716 7.314029 26 C 3.660036 4.168026 4.416997 11.331593 4.287152 27 C 4.040375 4.525586 5.179527 11.554462 4.492832 28 C 5.013303 4.953489 6.521645 12.881403 5.162929 29 C 5.607357 5.082432 7.185223 13.935883 5.627357 30 C 5.335946 4.756047 6.661277 13.759941 5.457812 31 C 4.413749 4.287584 5.338186 12.519273 4.809587 32 H 2.093536 2.144024 6.855708 10.843472 1.077154 33 H 3.225134 2.145373 6.092430 12.481242 3.138843 34 H 3.450939 5.364171 1.995170 8.158937 4.689765 35 H 5.073570 5.880978 3.315369 10.917512 6.018244 36 H 7.317901 8.950287 3.339809 7.701480 8.554753 37 H 7.529015 9.441166 4.069131 5.620883 8.761662 38 H 8.758642 10.837762 5.823070 3.479429 9.931086 39 H 7.113930 9.371785 4.865506 3.484927 8.241293 40 H 5.540922 7.723346 2.495560 5.635667 6.799245 41 H 3.976313 4.878647 4.934902 10.782828 4.541118 42 H 6.520433 5.769599 8.253937 14.945240 6.396503 43 H 6.091448 5.237941 7.413485 14.645959 6.122090 44 H 3.279002 3.905816 3.767080 10.645608 4.105402 45 H 2.599787 4.192900 2.687543 8.939310 3.800779 46 H 5.620801 7.057145 2.928816 9.535561 6.701925 47 H 6.657609 7.844539 3.443085 10.479308 7.722731 48 H 5.898814 6.796930 4.135795 11.232139 6.775275 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428769 1.547564 0.000000 14 C 4.697931 2.530122 1.561002 0.000000 15 C 5.861860 3.896583 2.549151 1.529011 0.000000 16 C 5.368308 2.891596 2.505334 1.499263 2.477734 17 C 7.059612 4.642798 4.775265 3.903997 4.685488 18 C 6.701335 4.261540 4.243357 3.657514 4.328790 19 C 10.729040 8.843339 8.894522 8.885680 9.193743 20 C 7.539346 5.241601 5.256569 4.914253 5.440684 21 C 8.503603 6.289242 6.503697 6.129122 6.732212 22 C 9.460517 7.365748 7.566225 7.320380 7.834956 23 C 9.560226 7.552890 7.595961 7.511329 7.870732 24 C 8.714123 6.707657 6.562501 6.562977 6.804625 25 C 7.670248 5.508739 5.308940 5.204921 5.503867 26 C 3.274615 2.526942 1.516902 2.515738 3.005707 27 C 3.986419 3.631132 2.524537 3.557026 3.573422 28 C 4.569920 4.767814 3.792909 4.697814 4.577777 29 C 4.598183 5.104473 4.333103 5.071074 5.083686 30 C 3.985965 4.385461 3.832046 4.404094 4.703223 31 C 3.274275 3.084534 2.547438 3.131007 3.707691 32 H 3.120381 4.448607 5.126789 6.639816 7.571117 33 H 1.077356 2.827095 3.681016 4.707057 5.884508 34 H 4.661536 2.620557 1.920118 2.501493 3.035392 35 H 4.647663 2.757701 2.158325 1.090038 2.155043 36 H 7.929027 5.585175 5.825812 4.937392 5.690524 37 H 8.659547 6.449421 6.798014 6.300337 7.019208 38 H 10.274754 8.229348 8.528010 8.252150 8.814271 39 H 9.033220 7.165662 6.900411 7.033041 7.137475 40 H 7.147393 5.020336 4.586467 4.572749 4.724530 41 H 4.480667 3.884816 2.719074 3.784437 3.663655 42 H 5.421525 6.151424 5.412401 6.114781 6.040621 43 H 4.453689 5.044311 4.676125 5.091553 5.453680 44 H 2.650859 1.086822 2.180831 2.667083 4.136704 45 H 3.278120 1.087565 2.157060 2.841156 4.206702 46 H 6.165336 4.168771 2.766973 2.156114 1.088133 47 H 6.755126 4.688678 3.499455 2.165371 1.088581 48 H 5.812244 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717082 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018716 2.496325 3.709327 1.398252 22 C 5.963140 4.394682 3.763918 2.447067 2.416751 23 C 6.306027 5.195729 4.258190 1.427720 2.792105 24 C 5.521080 4.934828 3.752697 2.447982 2.416780 25 C 4.140598 3.757451 2.478329 3.711137 1.397661 26 C 3.835241 6.192410 5.727865 10.277359 6.743693 27 C 4.831655 7.194102 6.541540 10.561881 7.379014 28 C 6.074318 8.471402 7.885288 11.906743 8.755033 29 C 6.521300 8.908970 8.511962 12.922802 9.527376 30 C 5.825087 8.127473 7.909769 12.699397 9.051042 31 C 4.495732 6.774625 6.558646 11.440341 7.717167 32 H 7.043081 8.465433 7.693677 10.053710 7.990186 33 H 5.483050 7.204104 7.028742 11.452425 8.019278 34 H 2.498461 4.243886 3.233185 7.104567 3.827130 35 H 2.116813 4.256529 4.325157 9.776913 5.690492 36 H 3.480138 1.076062 2.205823 6.595796 2.931682 37 H 4.821042 2.725009 2.720555 4.572258 2.154459 38 H 6.850540 5.055456 4.635703 2.665088 3.396883 39 H 6.158814 5.871963 4.619208 2.667281 3.396724 40 H 3.755353 4.025084 2.674279 4.583379 2.142895 41 H 4.854456 7.114036 6.284522 9.832539 6.940986 42 H 7.578768 9.968733 9.584193 13.946314 10.596230 43 H 6.468237 8.672346 8.596873 13.568353 9.808878 44 H 3.049304 4.665472 4.602101 9.545862 5.747096 45 H 2.623363 3.921508 3.446821 7.860680 4.308958 46 H 2.745620 4.789300 4.146980 8.477210 5.020514 47 H 2.700054 4.528923 4.396525 9.376440 5.559668 48 H 3.427317 5.715049 5.377680 10.154568 6.478342 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397042 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012184 9.055088 9.015271 7.911985 6.700178 27 C 8.711399 9.628421 9.393107 8.173896 7.079451 28 C 10.088282 11.010332 10.757907 9.520403 8.445705 29 C 10.817746 11.836876 11.713372 10.535988 9.383844 30 C 10.270419 11.383235 11.420378 10.341322 9.107821 31 C 8.912945 10.044794 10.136581 9.106853 7.846133 32 H 8.879267 9.442893 9.191042 8.330496 7.694338 33 H 8.969996 10.022691 10.224589 9.403499 8.276962 34 H 5.160728 6.037910 5.861533 4.729865 3.552072 35 H 6.797326 8.060483 8.379224 7.515493 6.143624 36 H 2.914985 4.237334 5.264307 5.280512 4.285790 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296453 9.101397 8.733030 7.457231 6.460452 42 H 11.892824 12.903417 12.754390 11.557549 10.424648 43 H 10.976475 12.139621 12.262306 11.233683 9.970273 44 H 6.692578 7.867244 8.214326 7.467678 6.220886 45 H 5.283414 6.336367 6.570653 5.817321 4.652590 46 H 6.374886 7.348587 7.216809 6.058060 4.837687 47 H 6.758735 7.900323 8.039809 7.068781 5.767746 48 H 7.786834 8.873823 8.856141 7.736139 6.465962 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176886 5.176512 5.772286 6.334964 6.329260 33 H 3.348051 4.237471 4.660407 4.382022 3.514989 34 H 3.182844 3.590530 4.972468 5.854369 5.615845 35 H 2.706000 3.936622 4.874313 4.943878 4.031679 36 H 7.235659 8.262796 9.533164 9.935394 9.105484 37 H 8.309198 9.146072 10.504721 11.118292 10.447995 38 H 10.029795 10.650144 12.032720 12.826639 12.324527 39 H 8.139356 8.219560 9.518598 10.628920 10.574029 40 H 5.883851 6.142799 7.490318 8.483753 8.304222 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888943 4.185172 5.163144 5.223256 4.252031 45 H 3.444738 4.433509 5.670020 6.125377 5.452865 46 H 3.359490 3.616191 4.721986 5.487677 5.324557 47 H 3.997924 4.616557 5.528316 5.915554 5.449092 48 H 2.664475 3.042591 3.799991 4.217540 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774567 0.000000 33 H 2.902204 4.150439 0.000000 34 H 4.417800 5.331268 5.207672 0.000000 35 H 2.797024 7.017856 4.409612 3.507370 0.000000 36 H 7.756320 9.310216 8.046194 5.279211 5.197184 37 H 9.072845 9.301088 9.026131 5.700297 6.817857 38 H 10.971859 10.242415 10.818333 7.063374 8.931859 39 H 9.411403 8.364305 9.786970 4.994603 8.045873 40 H 7.099449 7.196847 7.761710 2.742026 5.591228 41 H 3.357700 5.078598 4.931226 3.150421 4.414838 42 H 3.376613 7.025033 5.155053 6.903200 5.941828 43 H 2.128704 7.013727 3.758988 6.533451 4.522014 44 H 2.962225 5.150013 2.559379 3.528074 2.456507 45 H 4.131973 4.665046 3.718587 2.379859 3.252105 46 H 4.351666 7.432441 6.365615 2.576265 3.053654 47 H 4.501210 8.585669 6.689810 3.866912 2.513064 48 H 3.200021 7.616021 5.752980 3.671853 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279492 0.000000 38 H 4.693502 2.452775 0.000000 39 H 6.293857 4.941992 4.287730 0.000000 40 H 4.756013 4.283206 4.941578 2.469165 0.000000 41 H 8.187338 8.843035 10.147147 7.398585 5.472379 42 H 10.990453 12.196706 13.897852 11.612063 9.505236 43 H 9.597236 11.068602 13.046737 11.520573 9.212965 44 H 5.528223 6.684834 8.665978 8.017302 5.815048 45 H 4.820956 5.454440 7.177312 6.353814 4.313815 46 H 5.806232 6.818421 8.372618 6.278666 3.955015 47 H 5.431158 6.955525 8.830809 7.476179 5.102108 48 H 6.719091 8.079680 9.865081 7.988464 5.618437 41 42 43 44 45 41 H 0.000000 42 H 4.276037 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643394 6.232705 4.704611 0.000000 45 H 4.474891 7.182289 6.118872 1.768568 0.000000 46 H 3.380585 6.440121 6.187559 4.648971 4.321497 47 H 4.729874 6.819836 6.074908 4.773854 4.900828 48 H 3.322963 5.107477 4.707067 4.427746 4.771770 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703506 0.0656581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8243016157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7844745410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000024 0.000024 -0.000026 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000301 0.000001178 -0.000000244 2 9 0.000001244 0.000001557 0.000000504 3 9 0.000000522 0.000000469 0.000000264 4 8 -0.000000123 -0.000000120 -0.000000070 5 7 0.000001711 -0.000000208 0.000000573 6 7 0.000001182 -0.000000872 0.000000817 7 7 0.000001917 -0.000000448 0.000001277 8 7 -0.000000597 0.000000165 -0.000000286 9 7 -0.000002392 -0.000003024 -0.000001015 10 6 0.000001588 -0.000001394 0.000000898 11 6 0.000001827 0.000000246 0.000000976 12 6 0.000000764 0.000000113 0.000000415 13 6 0.000000437 0.000000192 0.000000097 14 6 -0.000000190 0.000000979 -0.000000103 15 6 -0.000000541 0.000001252 -0.000000396 16 6 -0.000000121 0.000000612 -0.000000239 17 6 -0.000000745 0.000000442 -0.000000419 18 6 -0.000000694 0.000000031 -0.000000502 19 6 -0.000001988 -0.000002576 -0.000000818 20 6 -0.000001115 -0.000000674 -0.000000517 21 6 -0.000001243 -0.000000904 -0.000000554 22 6 -0.000001391 -0.000001595 -0.000000680 23 6 -0.000001787 -0.000001893 -0.000000896 24 6 -0.000001583 -0.000001759 -0.000000530 25 6 -0.000001328 -0.000001058 -0.000000619 26 6 0.000000678 0.000000719 0.000000308 27 6 0.000000537 0.000000450 0.000000051 28 6 0.000000779 0.000000588 0.000000507 29 6 0.000001161 0.000001296 0.000000439 30 6 0.000001310 0.000001615 0.000000419 31 6 0.000000874 0.000001296 0.000000594 32 1 0.000001713 -0.000001569 0.000001046 33 1 0.000001961 0.000000480 0.000001043 34 1 -0.000000293 -0.000000262 -0.000000064 35 1 0.000000265 0.000001459 -0.000000011 36 1 -0.000000767 0.000000558 -0.000000411 37 1 -0.000001040 -0.000000599 -0.000000491 38 1 -0.000001593 -0.000001680 -0.000000688 39 1 -0.000001852 -0.000001991 -0.000000786 40 1 -0.000001259 -0.000000903 -0.000000617 41 1 0.000000073 0.000000034 0.000000010 42 1 0.000001326 0.000001481 0.000000563 43 1 0.000001653 0.000001969 0.000000712 44 1 0.000000945 0.000000651 0.000000495 45 1 0.000000612 -0.000000102 0.000000410 46 1 -0.000000863 0.000000750 -0.000000524 47 1 -0.000000851 0.000001586 -0.000000598 48 1 -0.000000420 0.000001462 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003024 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000070 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 6.78D-11 DEPred=-2.59D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.10170520D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35476 0.64524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.982309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090863 6.694017 2 9 0 -1.723580 11.016836 3.033693 3 9 0 2.311098 9.211233 -0.086302 4 8 0 1.182473 8.320963 4.470137 5 7 0 1.081519 11.278832 4.989415 6 7 0 2.355138 11.067820 5.378264 7 7 0 2.183443 13.004715 4.225261 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564413 4.010989 12.041771 10 6 0 2.971830 12.129542 4.897532 11 6 0 1.001214 12.430691 4.301008 12 6 0 0.044768 10.309826 5.235365 13 6 0 0.064244 9.133177 4.230341 14 6 0 -1.252288 8.309442 4.388234 15 6 0 -1.246118 7.079325 3.480132 16 6 0 -1.420541 7.885673 5.816485 17 6 0 -2.169498 7.369023 8.064581 18 6 0 -0.874053 7.026981 7.792592 19 6 0 2.813714 4.524047 11.323202 20 6 0 0.071482 6.388578 8.713488 21 6 0 -0.191041 6.311996 10.084737 22 6 0 0.701842 5.700214 10.942723 23 6 0 1.886967 5.155110 10.439299 24 6 0 2.162966 5.231844 9.071943 25 6 0 1.260658 5.843296 8.221568 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216700 9.193199 1.985005 28 6 0 1.305873 9.653690 0.684416 29 6 0 0.399082 10.549141 0.148833 30 6 0 -0.633367 11.001691 0.958251 31 6 0 -0.719158 10.539114 2.255737 32 1 0 4.028185 12.281074 5.043864 33 1 0 0.073631 12.798902 3.895168 34 1 0 1.028595 7.882526 5.322470 35 1 0 -2.084131 8.959715 4.117374 36 1 0 -2.727605 7.220888 8.972590 37 1 0 -1.093618 6.747510 10.489833 38 1 0 0.493925 5.647113 12.001433 39 1 0 3.079436 4.810883 8.684735 40 1 0 1.467122 5.898061 7.163138 41 1 0 1.944568 8.498215 2.371693 42 1 0 0.505974 10.884635 -0.871752 43 1 0 -1.366779 11.708184 0.598859 44 1 0 -0.910064 10.827570 5.197697 45 1 0 0.190121 9.913128 6.237514 46 1 0 -0.388002 6.452609 3.714432 47 1 0 -2.155294 6.497312 3.620380 48 1 0 -1.183245 7.378020 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831678 0.000000 3 F 8.625063 5.410470 0.000000 4 O 4.655279 4.216188 4.777814 0.000000 5 N 5.378438 3.429587 5.616914 3.004801 0.000000 6 N 6.182092 4.704843 5.771510 3.121708 1.348271 7 N 7.489334 4.542722 5.744247 4.795773 2.185598 8 N 2.551627 5.223435 7.404594 2.810611 4.514179 9 N 9.329668 12.577370 13.255320 9.032119 10.426986 10 C 7.350234 5.172898 5.813062 4.229626 2.074951 11 C 6.307633 3.321080 5.597249 4.117198 1.344296 12 C 3.965825 2.911061 5.887554 2.415682 1.440249 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753692 3.991400 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296263 17 C 1.712975 6.230186 9.481897 5.006189 5.942421 18 C 2.538971 6.267994 8.774571 4.116113 5.455300 19 C 8.173560 11.465570 12.345004 8.002626 9.420429 20 C 3.976234 7.543414 9.508920 4.793166 6.229244 21 C 4.690852 8.614025 10.868133 6.119332 7.228498 22 C 6.061819 9.833712 11.685732 6.999550 8.167436 23 C 6.750436 10.111324 11.288060 6.793367 8.237108 24 C 6.282526 9.221270 9.986537 5.628556 7.375813 25 C 4.970172 7.911083 9.025914 4.496463 6.326449 26 C 5.198965 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633979 3.659865 28 C 7.500250 4.068765 1.341734 4.015355 4.606999 29 C 7.731218 3.612042 2.345440 4.924647 4.942611 30 C 6.820054 2.344409 3.600930 4.776706 4.389525 31 C 5.518313 1.357313 4.053500 3.666055 3.355983 32 H 8.263871 6.222691 6.220202 4.910165 3.112923 33 H 6.232686 2.673549 5.807730 4.648877 2.126929 34 H 4.167086 4.757822 5.715338 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445147 7.119536 10.555261 6.063907 6.844124 37 H 4.413466 8.614988 11.380538 6.625185 7.451087 38 H 6.757564 10.685112 12.732572 8.021470 9.012764 39 H 7.105232 9.670424 9.842993 5.803617 7.712420 40 H 4.909899 7.309908 8.015222 3.633694 5.816052 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902535 43 H 7.251838 2.556107 4.497887 5.740971 5.045343 44 H 3.700207 2.319599 6.396020 3.345315 2.052662 45 H 3.617012 3.891643 6.706850 2.577473 2.053652 46 H 4.227991 4.804097 5.416707 2.555040 5.203605 47 H 3.541526 4.577846 6.407302 3.897240 5.934151 48 H 4.647027 3.727067 4.682897 3.259811 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675355 0.000000 9 N 9.780774 11.995500 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830615 0.000000 11 C 2.202500 1.316399 5.756772 11.720955 2.080831 12 C 2.435731 3.585620 3.288219 9.919194 3.463119 13 C 3.210727 4.413597 2.959809 9.975292 4.228168 14 C 4.647831 5.820344 2.465270 10.012689 5.718018 15 C 5.699127 6.886752 3.135659 10.288710 6.730884 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431931 8.090086 2.300827 7.744171 7.689343 18 C 5.708330 7.603120 1.376160 6.844832 7.014863 19 C 8.852884 11.076991 6.466732 1.158931 9.957800 20 C 6.183374 8.269089 2.455416 5.378752 7.478783 21 C 7.159035 9.206744 3.726274 4.819549 8.411581 22 C 7.906187 10.033702 4.865290 3.500815 9.112268 23 C 7.797012 10.015911 5.071484 2.586650 8.973896 24 C 6.909328 9.160145 4.230316 3.503487 8.102975 25 C 6.047968 8.252752 2.851619 4.822717 7.313974 26 C 3.660018 4.168027 4.416994 11.331585 4.287139 27 C 4.040353 4.525593 5.179528 11.554463 4.492817 28 C 5.013275 4.953492 6.521647 12.881406 5.162907 29 C 5.607329 5.082426 7.185223 13.935880 5.627330 30 C 5.335921 4.756036 6.661275 13.759931 5.457786 31 C 4.413729 4.287576 5.338182 12.519260 4.809567 32 H 2.093536 2.144024 6.855703 10.843436 1.077154 33 H 3.225135 2.145373 6.092414 12.481191 3.138843 34 H 3.450931 5.364174 1.995170 8.158933 4.689763 35 H 5.073565 5.880974 3.315368 10.917510 6.018238 36 H 7.317947 8.950318 3.339809 7.701482 8.554797 37 H 7.529086 9.441218 4.069135 5.620882 8.761733 38 H 8.758684 10.837787 5.823073 3.479429 9.931128 39 H 7.113833 9.371691 4.865505 3.484928 8.241192 40 H 5.540827 7.723262 2.495557 5.635667 6.799152 41 H 3.976294 4.878660 4.934905 10.782835 4.541109 42 H 6.520404 5.769592 8.253938 14.945239 6.396474 43 H 6.091423 5.237925 7.413482 14.645945 6.122063 44 H 3.279004 3.905813 3.767060 10.645567 4.105402 45 H 2.599793 4.192899 2.687526 8.939268 3.800782 46 H 5.620795 7.057150 2.928837 9.535601 6.701923 47 H 6.657604 7.844540 3.443102 10.479346 7.722728 48 H 5.898803 6.796932 4.135809 11.232170 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549151 1.529011 0.000000 16 C 5.368311 2.891599 2.505335 1.499263 2.477734 17 C 7.059630 4.642818 4.775274 3.903996 4.685480 18 C 6.701333 4.261538 4.243358 3.657515 4.328796 19 C 10.728997 8.843306 8.894512 8.885683 9.193771 20 C 7.539331 5.241587 5.256566 4.914255 5.440699 21 C 8.503613 6.289250 6.503706 6.129126 6.732220 22 C 9.460514 7.365745 7.566230 7.320384 7.834970 23 C 9.560191 7.552862 7.595952 7.511333 7.870757 24 C 8.714062 6.707607 6.562480 6.562979 6.804659 25 C 7.670194 5.508691 5.308918 5.204923 5.503899 26 C 3.274624 2.526941 1.516902 2.515738 3.005706 27 C 3.986434 3.631132 2.524537 3.557026 3.573421 28 C 4.569933 4.767813 3.792909 4.697814 4.577777 29 C 4.598190 5.104471 4.333103 5.071075 5.083686 30 C 3.985966 4.385459 3.832046 4.404095 4.703223 31 C 3.274276 3.084533 2.547438 3.131008 3.707691 32 H 3.120381 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707062 5.884519 34 H 4.661538 2.620551 1.920116 2.501496 3.035401 35 H 4.647661 2.757701 2.158325 1.090038 2.155043 36 H 7.929049 5.585199 5.825822 4.937392 5.690513 37 H 8.659586 6.449453 6.798036 6.300343 7.019207 38 H 10.274766 8.229356 8.528021 8.252155 8.814281 39 H 9.033136 7.165594 6.900379 7.033041 7.137516 40 H 7.147315 5.020266 4.586430 4.572750 4.724572 41 H 4.480686 3.884816 2.719074 3.784437 3.663654 42 H 5.421531 6.151422 5.412401 6.114782 6.040621 43 H 4.453685 5.044309 4.676125 5.091554 5.453681 44 H 2.650854 1.086822 2.180831 2.667081 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812250 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192417 5.727867 10.277352 6.743691 27 C 4.831656 7.194108 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922799 9.527378 30 C 5.825088 8.127478 7.909770 12.699388 9.051040 31 C 4.495733 6.774631 6.558645 11.440330 7.717163 32 H 7.043089 8.465474 7.693694 10.053681 7.990191 33 H 5.483050 7.204111 7.028733 11.452379 8.019256 34 H 2.498465 4.243896 3.233191 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158813 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025088 2.674280 4.583379 2.142896 41 H 4.854457 7.114042 6.284528 9.832545 6.940993 42 H 7.578769 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672351 8.596873 13.568341 9.808874 44 H 3.049303 4.665485 4.602092 9.545823 5.747075 45 H 2.623371 3.921537 3.446821 7.860640 4.308942 46 H 2.745621 4.789295 4.146992 8.477247 5.020537 47 H 2.700052 4.528907 4.396530 9.376475 5.559685 48 H 3.427317 5.715041 5.377686 10.154597 6.478357 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055095 9.015266 7.911969 6.700162 27 C 8.711413 9.628433 9.393109 8.173888 7.079442 28 C 10.088296 11.010345 10.757910 9.520396 8.445698 29 C 10.817756 11.836884 11.713371 10.535978 9.383834 30 C 10.270426 11.383239 11.420371 10.341306 9.107807 31 C 8.912950 10.044796 10.136571 9.106834 7.846115 32 H 8.879311 9.442924 9.191023 8.330432 7.694283 33 H 8.969993 10.022677 10.224549 9.403440 8.276909 34 H 5.160743 6.037921 5.861530 4.729847 3.552053 35 H 6.797325 8.060482 8.379223 7.515491 6.143621 36 H 2.914981 4.237331 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296471 9.101414 8.733037 7.457227 6.460446 42 H 11.892835 12.903426 12.754390 11.557540 10.424640 43 H 10.976479 12.139621 12.262296 11.233665 9.970257 44 H 6.692576 7.867232 8.214291 7.467626 6.220837 45 H 5.283424 6.336363 6.570618 5.817261 4.652532 46 H 6.374901 7.348609 7.216843 6.058104 4.837728 47 H 6.758738 7.900335 8.039840 7.068827 5.767789 48 H 7.786843 8.873838 8.856167 7.736173 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176868 5.176489 5.772254 6.334928 6.329228 33 H 3.348074 4.237502 4.660441 4.382051 3.515011 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235667 8.262802 9.533169 9.935399 9.105490 37 H 8.309219 9.146095 10.504744 11.118311 10.448012 38 H 10.029808 10.650162 12.032739 12.826652 12.324535 39 H 8.139330 8.219541 9.518583 10.628901 10.574005 40 H 5.883822 6.142776 7.490300 8.483734 8.304199 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223257 4.252033 45 H 3.444737 4.433507 5.670018 6.125375 5.452863 46 H 3.359487 3.616188 4.721984 5.487675 5.324555 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774543 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331265 5.207677 0.000000 35 H 2.797024 7.017850 4.409611 3.507372 0.000000 36 H 7.756327 9.310267 8.046203 5.279222 5.197183 37 H 9.072862 9.301171 9.026152 5.700323 6.817859 38 H 10.971866 10.242470 10.818330 7.063391 8.931858 39 H 9.411374 8.364198 9.786893 4.994573 8.045870 40 H 7.099421 7.196751 7.761640 2.741982 5.591225 41 H 3.357700 5.078581 4.931257 3.150423 4.414838 42 H 3.376614 7.024993 5.155082 6.903201 5.941829 43 H 2.128704 7.013694 3.759002 6.533451 4.522015 44 H 2.962226 5.150013 2.559372 3.528067 2.456505 45 H 4.131972 4.665051 3.718581 2.379850 3.252109 46 H 4.351664 7.432436 6.365628 2.576276 3.053653 47 H 4.501211 8.585664 6.689817 3.866921 2.513065 48 H 3.200020 7.616010 5.752995 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279480 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756020 4.283206 4.941578 2.469164 0.000000 41 H 8.187345 8.843062 10.147169 7.398571 5.472358 42 H 10.990458 12.196726 13.897866 11.612046 9.505219 43 H 9.597242 11.068616 13.046743 11.520546 9.212941 44 H 5.528240 6.684855 8.665977 8.017236 5.814984 45 H 4.820989 5.454479 7.177322 6.353734 4.313731 46 H 5.806224 6.818426 8.372635 6.278719 3.955070 47 H 5.431138 6.955511 8.830812 7.476238 5.102169 48 H 6.719080 8.079681 9.865092 7.988505 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232706 4.704612 0.000000 45 H 4.474889 7.182287 6.118871 1.768567 0.000000 46 H 3.380582 6.440119 6.187558 4.648969 4.321500 47 H 4.729873 6.819839 6.074910 4.773852 4.900832 48 H 3.322965 5.107478 4.707067 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245052425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846781684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000013 -0.000015 0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3139 2652. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 0.000001184 -0.000000251 2 9 0.000001195 0.000001550 0.000000552 3 9 0.000000531 0.000000456 0.000000264 4 8 -0.000000042 -0.000000155 -0.000000025 5 7 0.000001143 -0.000000258 0.000000687 6 7 0.000001303 -0.000000932 0.000000772 7 7 0.000002080 -0.000000653 0.000001206 8 7 -0.000000605 0.000000087 -0.000000274 9 7 -0.000002307 -0.000003096 -0.000000950 10 6 0.000001633 -0.000000943 0.000000925 11 6 0.000001916 0.000000115 0.000000936 12 6 0.000000765 0.000000116 0.000000418 13 6 0.000000341 0.000000446 0.000000175 14 6 -0.000000033 0.000000972 -0.000000114 15 6 -0.000000564 0.000001195 -0.000000418 16 6 -0.000000307 0.000000720 -0.000000235 17 6 -0.000000564 0.000000489 -0.000000384 18 6 -0.000000781 -0.000000021 -0.000000410 19 6 -0.000002094 -0.000002535 -0.000000906 20 6 -0.000001103 -0.000000663 -0.000000578 21 6 -0.000001175 -0.000000894 -0.000000572 22 6 -0.000001488 -0.000001509 -0.000000666 23 6 -0.000001754 -0.000001911 -0.000000758 24 6 -0.000001673 -0.000001709 -0.000000740 25 6 -0.000001345 -0.000001103 -0.000000583 26 6 0.000000579 0.000000727 0.000000306 27 6 0.000000489 0.000000436 0.000000151 28 6 0.000000652 0.000000788 0.000000265 29 6 0.000001154 0.000001241 0.000000538 30 6 0.000001362 0.000001514 0.000000535 31 6 0.000001076 0.000001272 0.000000368 32 1 0.000001696 -0.000001598 0.000001073 33 1 0.000002014 0.000000483 0.000001039 34 1 -0.000000290 -0.000000286 -0.000000118 35 1 0.000000239 0.000001441 0.000000001 36 1 -0.000000743 0.000000539 -0.000000442 37 1 -0.000001022 -0.000000565 -0.000000484 38 1 -0.000001573 -0.000001663 -0.000000704 39 1 -0.000001829 -0.000002043 -0.000000788 40 1 -0.000001267 -0.000000939 -0.000000587 41 1 0.000000129 0.000000008 0.000000074 42 1 0.000001331 0.000001456 0.000000615 43 1 0.000001651 0.000001955 0.000000714 44 1 0.000001064 0.000000633 0.000000511 45 1 0.000000611 -0.000000120 0.000000343 46 1 -0.000000874 0.000000759 -0.000000534 47 1 -0.000000854 0.000001581 -0.000000594 48 1 -0.000000396 0.000001433 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000022 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -6.96D-11 DEPred=-4.98D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.39636551D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83546 0.16454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 -0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 -0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 -0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 0.00000 0.00000 2.08524 A47 2.20812 0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 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A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 -0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 -0.00000 0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 A85 3.14297 0.00000 -0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 -0.00000 0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 -0.00000 0.00000 1.20135 D6 -0.89672 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 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.134215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090867 6.694018 2 9 0 -1.723581 11.016834 3.033692 3 9 0 2.311102 9.211236 -0.086300 4 8 0 1.182474 8.320965 4.470139 5 7 0 1.081516 11.278834 4.989415 6 7 0 2.355135 11.067825 5.378265 7 7 0 2.183436 13.004720 4.225261 8 7 0 -0.474353 7.323285 6.509524 9 7 0 3.564410 4.010981 12.041770 10 6 0 2.971824 12.129549 4.897533 11 6 0 1.001208 12.430693 4.301009 12 6 0 0.044766 10.309826 5.235365 13 6 0 0.064245 9.133177 4.230341 14 6 0 -1.252287 8.309440 4.388233 15 6 0 -1.246113 7.079323 3.480132 16 6 0 -1.420540 7.885672 5.816484 17 6 0 -2.169496 7.369027 8.064582 18 6 0 -0.874051 7.026982 7.792592 19 6 0 2.813711 4.524041 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191034 6.312007 10.084739 22 6 0 0.701847 5.700224 10.942724 23 6 0 1.886965 5.155106 10.439298 24 6 0 2.162958 5.231829 9.071940 25 6 0 1.260651 5.843282 8.221565 26 6 0 0.183187 9.635531 2.803987 27 6 0 1.216702 9.193201 1.985006 28 6 0 1.305876 9.653692 0.684417 29 6 0 0.399084 10.549142 0.148833 30 6 0 -0.633366 11.001690 0.958250 31 6 0 -0.719158 10.539113 2.255736 32 1 0 4.028179 12.281083 5.043865 33 1 0 0.073624 12.798903 3.895168 34 1 0 1.028596 7.882527 5.322471 35 1 0 -2.084130 8.959712 4.117372 36 1 0 -2.727602 7.220894 8.972592 37 1 0 -1.093605 6.747532 10.489836 38 1 0 0.493936 5.647131 12.001436 39 1 0 3.079424 4.810858 8.684731 40 1 0 1.467111 5.898039 7.163134 41 1 0 1.944571 8.498218 2.371694 42 1 0 0.505976 10.884635 -0.871752 43 1 0 -1.366779 11.708182 0.598858 44 1 0 -0.910067 10.827569 5.197697 45 1 0 0.190120 9.913128 6.237514 46 1 0 -0.387997 6.452608 3.714433 47 1 0 -2.155289 6.497309 3.620379 48 1 0 -1.183240 7.378018 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378433 3.429587 5.616914 3.004801 0.000000 6 N 6.182087 4.704842 5.771510 3.121709 1.348271 7 N 7.489328 4.542720 5.744247 4.795773 2.185598 8 N 2.551627 5.223436 7.404594 2.810611 4.514181 9 N 9.329667 12.577372 13.255320 9.032119 10.426992 10 C 7.350229 5.172897 5.813062 4.229627 2.074952 11 C 6.307627 3.321079 5.597249 4.117199 1.344296 12 C 3.965820 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753695 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006187 5.942417 18 C 2.538971 6.267994 8.774571 4.116113 5.455299 19 C 8.173559 11.465572 12.345004 8.002626 9.420434 20 C 3.976234 7.543414 9.508919 4.793165 6.229245 21 C 4.690852 8.614021 10.868130 6.119328 7.228491 22 C 6.061819 9.833710 11.685730 6.999547 8.167431 23 C 6.750436 10.111326 11.288060 6.793367 8.237112 24 C 6.282526 9.221275 9.986541 5.628560 7.375825 25 C 4.970172 7.911088 9.025917 4.496468 6.326461 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068765 1.341734 4.015355 4.606999 29 C 7.731217 3.612043 2.345440 4.924648 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518311 1.357313 4.053500 3.666056 3.355982 32 H 8.263866 6.222689 6.220201 4.910166 3.112923 33 H 6.232679 2.673547 5.807731 4.648878 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555261 6.063905 6.844118 37 H 4.413467 8.614981 11.380532 6.625178 7.451072 38 H 6.757564 10.685107 12.732568 8.021465 9.012755 39 H 7.105232 9.670431 9.842999 5.803625 7.712439 40 H 4.909898 7.309916 8.015228 3.633705 5.816072 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902535 43 H 7.251836 2.556107 4.497887 5.740971 5.045342 44 H 3.700200 2.319600 6.396020 3.345315 2.052662 45 H 3.617007 3.891644 6.706850 2.577473 2.053652 46 H 4.227994 4.804098 5.416709 2.555040 5.203606 47 H 3.541532 4.577847 6.407302 3.897240 5.934151 48 H 4.647030 3.727068 4.682897 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675358 0.000000 9 N 9.780782 11.995509 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830624 0.000000 11 C 2.202501 1.316399 5.756774 11.720962 2.080831 12 C 2.435732 3.585620 3.288220 9.919198 3.463119 13 C 3.210728 4.413597 2.959809 9.975293 4.228168 14 C 4.647832 5.820343 2.465270 10.012689 5.718018 15 C 5.699127 6.886752 3.135657 10.288707 6.730884 16 C 4.957202 6.459511 1.300712 8.866630 6.176392 17 C 6.431927 8.090082 2.300827 7.744170 7.689339 18 C 5.708330 7.603119 1.376160 6.844831 7.014863 19 C 8.852891 11.076999 6.466732 1.158931 9.957809 20 C 6.183376 8.269090 2.455416 5.378751 7.478786 21 C 7.159028 9.206736 3.726273 4.819549 8.411574 22 C 7.906182 10.033697 4.865289 3.500815 9.112264 23 C 7.797018 10.015916 5.071484 2.586650 8.973903 24 C 6.909343 9.160161 4.230316 3.503487 8.102992 25 C 6.047983 8.252767 2.851619 4.822717 7.313990 26 C 3.660018 4.168027 4.416995 11.331586 4.287138 27 C 4.040353 4.525593 5.179528 11.554463 4.492817 28 C 5.013275 4.953491 6.521647 12.881406 5.162906 29 C 5.607328 5.082425 7.185223 13.935881 5.627329 30 C 5.335920 4.756034 6.661276 13.759933 5.457785 31 C 4.413728 4.287575 5.338182 12.519262 4.809566 32 H 2.093536 2.144024 6.855707 10.843447 1.077154 33 H 3.225135 2.145373 6.092415 12.481197 3.138843 34 H 3.450934 5.364176 1.995170 8.158933 4.689766 35 H 5.073565 5.880973 3.315368 10.917510 6.018238 36 H 7.317943 8.950312 3.339809 7.701481 8.554792 37 H 7.529070 9.441202 4.069133 5.620882 8.761716 38 H 8.758674 10.837777 5.823072 3.479429 9.931118 39 H 7.113857 9.371715 4.865506 3.484928 8.241219 40 H 5.540852 7.723285 2.495559 5.635667 6.799178 41 H 3.976294 4.878660 4.934906 10.782835 4.541109 42 H 6.520403 5.769590 8.253938 14.945239 6.396473 43 H 6.091422 5.237922 7.413482 14.645947 6.122061 44 H 3.279004 3.905813 3.767060 10.645569 4.105402 45 H 2.599793 4.192899 2.687528 8.939271 3.800782 46 H 5.620796 7.057151 2.928834 9.535596 6.701924 47 H 6.657605 7.844540 3.443100 10.479342 7.722728 48 H 5.898803 6.796931 4.135807 11.232167 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896583 2.549151 1.529011 0.000000 16 C 5.368310 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642813 4.775272 3.903996 4.685482 18 C 6.701332 4.261537 4.243358 3.657515 4.328796 19 C 10.729003 8.843309 8.894513 8.885683 9.193768 20 C 7.539332 5.241587 5.256565 4.914255 5.440698 21 C 8.503605 6.289243 6.503702 6.129125 6.732220 22 C 9.460509 7.365740 7.566227 7.320383 7.834969 23 C 9.560196 7.552864 7.595953 7.511332 7.870755 24 C 8.714075 6.707615 6.562484 6.562980 6.804654 25 C 7.670206 5.508700 5.308923 5.204923 5.503894 26 C 3.274624 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557026 3.573422 28 C 4.569934 4.767813 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404095 4.703224 31 C 3.274275 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707061 5.884519 34 H 4.661540 2.620552 1.920117 2.501496 3.035400 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929043 5.585194 5.825820 4.937392 5.690516 37 H 8.659570 6.449441 6.798029 6.300340 7.019208 38 H 10.274756 8.229349 8.528016 8.252153 8.814281 39 H 9.033156 7.165607 6.900387 7.033042 7.137510 40 H 7.147336 5.020281 4.586439 4.572751 4.724565 41 H 4.480687 3.884816 2.719075 3.784437 3.663654 42 H 5.421531 6.151423 5.412401 6.114782 6.040622 43 H 4.453684 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277353 6.743691 27 C 4.831656 7.194107 6.541544 10.561883 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717163 32 H 7.043090 8.465471 7.693695 10.053690 7.990194 33 H 5.483048 7.204106 7.028731 11.452383 8.019256 34 H 2.498465 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832546 6.940993 42 H 7.578769 9.968736 9.584196 13.946314 10.596232 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049301 4.665480 4.602090 9.545825 5.747075 45 H 2.623370 3.921532 3.446820 7.860643 4.308942 46 H 2.745621 4.789296 4.146990 8.477243 5.020534 47 H 2.700053 4.528910 4.396530 9.376472 5.559684 48 H 3.427317 5.715043 5.377686 10.154593 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015267 7.911973 6.700166 27 C 8.711410 9.628430 9.393110 8.173891 7.079446 28 C 10.088293 11.010342 10.757911 9.520400 8.445701 29 C 10.817753 11.836881 11.713372 10.535982 9.383838 30 C 10.270423 11.383236 11.420371 10.341310 9.107811 31 C 8.912947 10.044793 10.136572 9.106838 7.846119 32 H 8.879304 9.442919 9.191030 8.330451 7.694301 33 H 8.969986 10.022672 10.224552 9.403451 8.276919 34 H 5.160739 6.037918 5.861530 4.729852 3.552058 35 H 6.797325 8.060482 8.379223 7.515492 6.143623 36 H 2.914982 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296468 9.101411 8.733037 7.457230 6.460450 42 H 11.892831 12.903423 12.754391 11.557544 10.424643 43 H 10.976476 12.139619 12.262297 11.233669 9.970261 44 H 6.692569 7.867228 8.214293 7.467633 6.220845 45 H 5.283417 6.336358 6.570621 5.817270 4.652542 46 H 6.374900 7.348608 7.216839 6.058098 4.837722 47 H 6.758741 7.900336 8.039837 7.068821 5.767783 48 H 7.786843 8.873837 8.856164 7.736168 6.465988 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176868 5.176488 5.772253 6.334926 6.329226 33 H 3.348074 4.237503 4.660442 4.382052 3.515010 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235665 8.262801 9.533168 9.935398 9.105489 37 H 8.309212 9.146089 10.504738 11.118305 10.448005 38 H 10.029803 10.650157 12.032734 12.826648 12.324531 39 H 8.139337 8.219548 9.518589 10.628908 10.574012 40 H 5.883831 6.142785 7.490307 8.483741 8.304206 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359488 3.616190 4.721985 5.487677 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774541 0.000000 33 H 2.902222 4.150439 0.000000 34 H 4.417800 5.331267 5.207679 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310263 8.046197 5.279221 5.197183 37 H 9.072855 9.301154 9.026137 5.700317 6.817857 38 H 10.971861 10.242459 10.818321 7.063386 8.931857 39 H 9.411382 8.364228 9.786910 4.994581 8.045871 40 H 7.099429 7.196779 7.761658 2.741993 5.591227 41 H 3.357700 5.078581 4.931258 3.150423 4.414838 42 H 3.376613 7.024991 5.155082 6.903201 5.941829 43 H 2.128704 7.013692 3.759002 6.533451 4.522015 44 H 2.962227 5.150014 2.559372 3.528067 2.456504 45 H 4.131973 4.665051 3.718581 2.379851 3.252110 46 H 4.351665 7.432437 6.365628 2.576275 3.053653 47 H 4.501211 8.585664 6.689816 3.866920 2.513064 48 H 3.200021 7.616009 5.752995 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469164 0.000000 41 H 8.187345 8.843056 10.147165 7.398577 5.472366 42 H 10.990457 12.196719 13.897861 11.612053 9.505226 43 H 9.597240 11.068609 13.046738 11.520553 9.212948 44 H 5.528234 6.684843 8.665969 8.017247 5.814996 45 H 4.820984 5.454466 7.177314 6.353748 4.313748 46 H 5.806225 6.818427 8.372634 6.278711 3.955061 47 H 5.431142 6.955517 8.830816 7.476229 5.102158 48 H 6.719082 8.079682 9.865092 7.988500 5.618470 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440120 6.187559 4.648969 4.321500 47 H 4.729873 6.819839 6.074910 4.773851 4.900833 48 H 3.322964 5.107479 4.707068 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245028896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846758149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2363. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2410 1386. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 0.000001169 -0.000000240 2 9 0.000001227 0.000001527 0.000000536 3 9 0.000000529 0.000000457 0.000000258 4 8 -0.000000054 -0.000000144 -0.000000028 5 7 0.000001285 -0.000000198 0.000000724 6 7 0.000001197 -0.000000907 0.000000681 7 7 0.000002064 -0.000000514 0.000001207 8 7 -0.000000578 0.000000147 -0.000000326 9 7 -0.000002311 -0.000003081 -0.000000953 10 6 0.000001644 -0.000001121 0.000000987 11 6 0.000001834 -0.000000003 0.000000928 12 6 0.000000812 0.000000178 0.000000436 13 6 0.000000338 0.000000410 0.000000150 14 6 -0.000000063 0.000000977 -0.000000124 15 6 -0.000000570 0.000001200 -0.000000422 16 6 -0.000000280 0.000000707 -0.000000224 17 6 -0.000000652 0.000000501 -0.000000380 18 6 -0.000000779 -0.000000019 -0.000000444 19 6 -0.000002205 -0.000002461 -0.000001011 20 6 -0.000001109 -0.000000677 -0.000000540 21 6 -0.000001193 -0.000000914 -0.000000501 22 6 -0.000001406 -0.000001573 -0.000000706 23 6 -0.000001695 -0.000001947 -0.000000735 24 6 -0.000001647 -0.000001715 -0.000000592 25 6 -0.000001277 -0.000001114 -0.000000606 26 6 0.000000638 0.000000699 0.000000276 27 6 0.000000455 0.000000443 0.000000183 28 6 0.000000725 0.000000706 0.000000329 29 6 0.000001149 0.000001259 0.000000495 30 6 0.000001314 0.000001553 0.000000540 31 6 0.000001038 0.000001271 0.000000464 32 1 0.000001737 -0.000001579 0.000001069 33 1 0.000002000 0.000000499 0.000001036 34 1 -0.000000290 -0.000000277 -0.000000129 35 1 0.000000253 0.000001436 0.000000006 36 1 -0.000000746 0.000000533 -0.000000439 37 1 -0.000001036 -0.000000589 -0.000000498 38 1 -0.000001598 -0.000001673 -0.000000727 39 1 -0.000001846 -0.000002002 -0.000000795 40 1 -0.000001264 -0.000000913 -0.000000601 41 1 0.000000104 0.000000024 0.000000058 42 1 0.000001334 0.000001471 0.000000580 43 1 0.000001648 0.000001967 0.000000710 44 1 0.000001057 0.000000642 0.000000508 45 1 0.000000597 -0.000000125 0.000000335 46 1 -0.000000872 0.000000756 -0.000000535 47 1 -0.000000848 0.000001582 -0.000000597 48 1 -0.000000400 0.000001431 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003081 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000031 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 9.55D-12 DEPred=-2.13D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.31132323D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.744457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900806 8.090830 6.694006 2 9 0 -1.723567 11.016853 3.033709 3 9 0 2.311076 9.211222 -0.086315 4 8 0 1.182465 8.320943 4.470126 5 7 0 1.081541 11.278815 4.989411 6 7 0 2.355164 11.067787 5.378238 7 7 0 2.183468 13.004698 4.225262 8 7 0 -0.474356 7.323295 6.509528 9 7 0 3.564427 4.011039 12.041789 10 6 0 2.971858 12.129509 4.897508 11 6 0 1.001235 12.430684 4.301020 12 6 0 0.044785 10.309815 5.235368 13 6 0 0.064244 9.133169 4.230339 14 6 0 -1.252295 8.309447 4.388236 15 6 0 -1.246143 7.079335 3.480126 16 6 0 -1.420546 7.885671 5.816485 17 6 0 -2.169515 7.368990 8.064570 18 6 0 -0.874061 7.026972 7.792589 19 6 0 2.813724 4.524087 11.323216 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191074 6.311948 10.084731 22 6 0 0.701814 5.700179 10.942720 23 6 0 1.886972 5.155136 10.439308 24 6 0 2.162999 5.231919 9.071962 25 6 0 1.260686 5.843358 8.221582 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216688 9.193190 1.984998 28 6 0 1.305860 9.653686 0.684410 29 6 0 0.399075 10.549149 0.148835 30 6 0 -0.633364 11.001706 0.958261 31 6 0 -0.719154 10.539124 2.255745 32 1 0 4.028217 12.281029 5.043825 33 1 0 0.073649 12.798908 3.895200 34 1 0 1.028592 7.882514 5.322463 35 1 0 -2.084133 8.959730 4.117383 36 1 0 -2.727627 7.220843 8.972574 37 1 0 -1.093679 6.747411 10.489818 38 1 0 0.493874 5.647039 12.001424 39 1 0 3.079496 4.811006 8.684763 40 1 0 1.467173 5.898159 7.163159 41 1 0 1.944551 8.498196 2.371678 42 1 0 0.505965 10.884646 -0.871748 43 1 0 -1.366771 11.708209 0.598877 44 1 0 -0.910043 10.827568 5.197708 45 1 0 0.190143 9.913114 6.237514 46 1 0 -0.388030 6.452611 3.714415 47 1 0 -2.155323 6.497330 3.620378 48 1 0 -1.183277 7.378037 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831695 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378474 3.429581 5.616911 3.004804 0.000000 6 N 6.182131 4.704833 5.771491 3.121704 1.348271 7 N 7.489368 4.542713 5.744252 4.795781 2.185598 8 N 2.551627 5.223429 7.404596 2.810609 4.514167 9 N 9.329668 12.577353 13.255327 9.032115 10.426951 10 C 7.350273 5.172887 5.813048 4.229628 2.074951 11 C 6.307665 3.321075 5.597260 4.117208 1.344296 12 C 3.965858 2.911060 5.887554 2.415683 1.440250 13 C 3.993451 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436165 3.824310 15 C 3.753672 3.991399 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296268 17 C 1.712975 6.230195 9.481900 5.006197 5.942448 18 C 2.538971 6.267994 8.774576 4.116118 5.455305 19 C 8.173560 11.465555 12.345010 8.002623 9.420397 20 C 3.976234 7.543408 9.508925 4.793168 6.229237 21 C 4.690851 8.614034 10.868151 6.119352 7.228527 22 C 6.061819 9.833715 11.685750 6.999565 8.167451 23 C 6.750437 10.111311 11.288066 6.793365 8.237083 24 C 6.282528 9.221244 9.986531 5.628535 7.375752 25 C 4.970174 7.911058 9.025906 4.496440 6.326390 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659863 28 C 7.500253 4.068765 1.341734 4.015355 4.606995 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344409 3.600930 4.776706 4.389518 31 C 5.518325 1.357313 4.053500 3.666055 3.355976 32 H 8.263911 6.222678 6.220178 4.910164 3.112923 33 H 6.232712 2.673550 5.807756 4.648890 2.126929 34 H 4.167096 4.757820 5.715340 0.970761 3.413003 35 H 2.839177 2.352894 6.087051 3.347109 4.019960 36 H 2.445146 7.119547 10.555264 6.063917 6.844157 37 H 4.413465 8.615013 11.380567 6.625219 7.451153 38 H 6.757562 10.685123 12.732598 8.021494 9.012800 39 H 7.105235 9.670385 9.842976 5.803581 7.712328 40 H 4.909903 7.309870 8.015199 3.633644 5.815956 41 H 6.505840 4.498556 2.585435 2.239571 3.915247 42 H 8.755121 4.498987 2.583733 5.963711 5.902529 43 H 7.251848 2.556107 4.497887 5.740970 5.045335 44 H 3.700241 2.319599 6.396021 3.345315 2.052662 45 H 3.617052 3.891643 6.706849 2.577474 2.053653 46 H 4.227974 4.804095 5.416702 2.555039 5.203605 47 H 3.541493 4.577847 6.407301 3.897239 5.934151 48 H 4.647008 3.727064 4.682898 3.259814 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675345 0.000000 9 N 9.780742 11.995459 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830579 0.000000 11 C 2.202501 1.316399 5.756760 11.720916 2.080831 12 C 2.435731 3.585620 3.288205 9.919165 3.463119 13 C 3.210721 4.413600 2.959804 9.975282 4.228165 14 C 4.647828 5.820344 2.465272 10.012692 5.718015 15 C 5.699122 6.886754 3.135673 10.288736 6.730881 16 C 4.957208 6.459516 1.300712 8.866631 6.176398 17 C 6.431967 8.090114 2.300827 7.744172 7.689377 18 C 5.708343 7.603125 1.376160 6.844832 7.014875 19 C 8.852856 11.076955 6.466732 1.158931 9.957769 20 C 6.183374 8.269082 2.455417 5.378752 7.478783 21 C 7.159079 9.206776 3.726278 4.819548 8.411625 22 C 7.906216 10.033721 4.865292 3.500814 9.112298 23 C 7.796992 10.015883 5.071485 2.586650 8.973873 24 C 6.909260 9.160077 4.230314 3.503487 8.102904 25 C 6.047905 8.252690 2.851616 4.822716 7.313909 26 C 3.660004 4.168029 4.416992 11.331579 4.287129 27 C 4.040336 4.525598 5.179528 11.554463 4.492806 28 C 5.013256 4.953494 6.521648 12.881407 5.162891 29 C 5.607309 5.082423 7.185223 13.935877 5.627312 30 C 5.335904 4.756029 6.661273 13.759923 5.457769 31 C 4.413715 4.287571 5.338178 12.519249 4.809554 32 H 2.093536 2.144024 6.855697 10.843401 1.077154 33 H 3.225135 2.145373 6.092401 12.481149 3.138843 34 H 3.450923 5.364174 1.995169 8.158928 4.689759 35 H 5.073561 5.880971 3.315367 10.917508 6.018234 36 H 7.317992 8.950352 3.339809 7.701484 8.554840 37 H 7.529171 9.441292 4.069141 5.620881 8.761820 38 H 8.758739 10.837830 5.823076 3.479428 9.931185 39 H 7.113724 9.371585 4.865502 3.484929 8.241078 40 H 5.540715 7.723160 2.495552 5.635666 6.799041 41 H 3.976280 4.878669 4.934907 10.782839 4.541103 42 H 6.520384 5.769588 8.253938 14.945237 6.396455 43 H 6.091407 5.237914 7.413479 14.645934 6.122044 44 H 3.279005 3.905811 3.767044 10.645534 4.105402 45 H 2.599797 4.192898 2.687510 8.939233 3.800784 46 H 5.620790 7.057153 2.928857 9.535635 6.701920 47 H 6.657601 7.844541 3.443118 10.479377 7.722725 48 H 5.898796 6.796933 4.135822 11.232198 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059653 4.642839 4.775283 3.903996 4.685471 18 C 6.701335 4.261540 4.243361 3.657517 4.328802 19 C 10.728962 8.843278 8.894503 8.885686 9.193795 20 C 7.539321 5.241577 5.256564 4.914258 5.440712 21 C 8.503637 6.289268 6.503721 6.129131 6.732225 22 C 9.460525 7.365752 7.566240 7.320389 7.834980 23 C 9.560162 7.552839 7.595946 7.511336 7.870779 24 C 8.713999 6.707556 6.562457 6.562980 6.804691 25 C 7.670136 5.508642 5.308894 5.204922 5.503929 26 C 3.274631 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631131 2.524537 3.557026 3.573420 28 C 4.569943 4.767812 3.792909 4.697814 4.577776 29 C 4.598196 5.104470 4.333103 5.071075 5.083685 30 C 3.985967 4.385458 3.832047 4.404096 4.703222 31 C 3.274277 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126779 6.639810 7.571106 33 H 1.077356 2.827095 3.681038 4.707066 5.884526 34 H 4.661539 2.620545 1.920115 2.501499 3.035410 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929077 5.585224 5.825833 4.937391 5.690501 37 H 8.659646 6.449502 6.798067 6.300351 7.019202 38 H 10.274797 8.229379 8.528039 8.252161 8.814286 39 H 9.033042 7.165522 6.900343 7.033040 7.137556 40 H 7.147224 5.020187 4.586386 4.572747 4.724615 41 H 4.480699 3.884816 2.719075 3.784436 3.663653 42 H 5.421537 6.151421 5.412401 6.114782 6.040620 43 H 4.453683 5.044308 4.676125 5.091554 5.453680 44 H 2.650851 1.086822 2.180831 2.667080 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206709 46 H 6.165348 4.168771 2.766970 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192424 5.727869 10.277346 6.743691 27 C 4.831656 7.194114 6.541548 10.561883 7.379021 28 C 6.074319 8.471412 7.885296 11.906748 8.755040 29 C 6.521303 8.908979 8.511967 12.922797 9.527379 30 C 5.825090 8.127485 7.909772 12.699380 9.051039 31 C 4.495734 6.774639 6.558647 11.440320 7.717161 32 H 7.043096 8.465513 7.693709 10.053651 7.990194 33 H 5.483051 7.204126 7.028730 11.452340 8.019241 34 H 2.498468 4.243906 3.233197 7.104559 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755350 4.025094 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284533 9.832550 6.940998 42 H 7.578770 9.968742 9.584199 13.946312 10.596234 43 H 6.468239 8.672358 8.596874 13.568331 9.808871 44 H 3.049304 4.665503 4.602090 9.545793 5.747062 45 H 2.623377 3.921566 3.446825 7.860608 4.308930 46 H 2.745623 4.789289 4.147002 8.477281 5.020557 47 H 2.700050 4.528889 4.396533 9.376504 5.559699 48 H 3.427317 5.715032 5.377692 10.154622 6.478370 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015262 7.911950 6.700142 27 C 8.711431 9.628448 9.393111 8.173875 7.079428 28 C 10.088313 11.010360 10.757913 9.520385 8.445686 29 C 10.817771 11.836896 11.713371 10.535964 9.383820 30 C 10.270438 11.383247 11.420365 10.341288 9.107789 31 C 8.912962 10.044803 10.136564 9.106812 7.846094 32 H 8.879363 9.442962 9.191003 8.330359 7.694218 33 H 8.970007 10.022679 10.224517 9.403380 8.276854 34 H 5.160761 6.037935 5.861528 4.729828 3.552030 35 H 6.797327 8.060483 8.379221 7.515487 6.143618 36 H 2.914976 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296491 9.101432 8.733043 7.457217 6.460435 42 H 11.892850 12.903438 12.754390 11.557528 10.424627 43 H 10.976490 12.139628 12.262288 11.233645 9.970238 44 H 6.692588 7.867233 8.214265 7.467577 6.220790 45 H 5.283446 6.336371 6.570591 5.817202 4.652473 46 H 6.374912 7.348626 7.216874 6.058147 4.837769 47 H 6.758735 7.900340 8.039866 7.068871 5.767831 48 H 7.786850 8.873850 8.856190 7.736204 6.466021 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176855 5.176472 5.772232 6.334903 6.329205 33 H 3.348091 4.237524 4.660465 4.382073 3.515027 34 H 3.182844 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235675 8.262808 9.533174 9.935404 9.105497 37 H 8.309248 9.146125 10.504773 11.118339 10.448038 38 H 10.029826 10.650185 12.032761 12.826672 12.324551 39 H 8.139298 8.219516 9.518560 10.628876 10.573974 40 H 5.883786 6.142745 7.490273 8.483706 8.304168 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125373 5.452863 46 H 3.359484 3.616183 4.721978 5.487670 5.324551 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042593 3.799993 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774526 0.000000 33 H 2.902236 4.150439 0.000000 34 H 4.417799 5.331260 5.207680 0.000000 35 H 2.797025 7.017845 4.409611 3.507373 0.000000 36 H 7.756336 9.310316 8.046222 5.279232 5.197181 37 H 9.072889 9.301268 9.026198 5.700355 6.817865 38 H 10.971881 10.242538 10.818349 7.063411 8.931861 39 H 9.411341 8.364075 9.786808 4.994540 8.045864 40 H 7.099386 7.196635 7.761559 2.741929 5.591220 41 H 3.357700 5.078569 4.931280 3.150426 4.414838 42 H 3.376614 7.024966 5.155103 6.903202 5.941830 43 H 2.128704 7.013671 3.759013 6.533450 4.522016 44 H 2.962226 5.150014 2.559367 3.528061 2.456503 45 H 4.131972 4.665054 3.718577 2.379843 3.252111 46 H 4.351661 7.432431 6.365636 2.576288 3.053653 47 H 4.501211 8.585659 6.689823 3.866929 2.513065 48 H 3.200018 7.616001 5.753004 3.671873 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187351 8.843093 10.147195 7.398548 5.472328 42 H 10.990462 12.196752 13.897886 11.612023 9.505193 43 H 9.597249 11.068641 13.046757 11.520514 9.212910 44 H 5.528263 6.684895 8.665991 8.017168 5.814914 45 H 4.821023 5.454536 7.177347 6.353652 4.313640 46 H 5.806215 6.818426 8.372647 6.278770 3.955127 47 H 5.431115 6.955490 8.830808 7.476297 5.102233 48 H 6.719068 8.079679 9.865100 7.988545 5.618515 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118870 1.768567 0.000000 46 H 3.380577 6.440114 6.187554 4.648968 4.321504 47 H 4.729872 6.819839 6.074911 4.773851 4.900836 48 H 3.322967 5.107477 4.707064 4.427742 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245729218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847458494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000004 -0.000018 0.000022 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2240 2108. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2410 1386. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 0.000001155 -0.000000249 2 9 0.000001248 0.000001524 0.000000517 3 9 0.000000500 0.000000467 0.000000266 4 8 0.000000035 -0.000000128 0.000000034 5 7 0.000001048 -0.000000225 0.000000774 6 7 0.000001267 -0.000000958 0.000000602 7 7 0.000002134 -0.000000719 0.000001010 8 7 -0.000000554 0.000000024 -0.000000381 9 7 -0.000002357 -0.000003033 -0.000001015 10 6 0.000001637 -0.000000805 0.000001131 11 6 0.000001869 -0.000000036 0.000001045 12 6 0.000000868 0.000000208 0.000000385 13 6 0.000000212 0.000000465 0.000000167 14 6 0.000000066 0.000001020 -0.000000110 15 6 -0.000000618 0.000001185 -0.000000390 16 6 -0.000000511 0.000000775 -0.000000190 17 6 -0.000000660 0.000000572 -0.000000380 18 6 -0.000000768 -0.000000024 -0.000000416 19 6 -0.000002013 -0.000002653 -0.000000807 20 6 -0.000001119 -0.000000665 -0.000000494 21 6 -0.000001200 -0.000000880 -0.000000537 22 6 -0.000001557 -0.000001454 -0.000000711 23 6 -0.000001696 -0.000001923 -0.000000716 24 6 -0.000001706 -0.000001690 -0.000000794 25 6 -0.000001268 -0.000001154 -0.000000642 26 6 0.000000696 0.000000659 0.000000195 27 6 0.000000440 0.000000411 0.000000264 28 6 0.000000752 0.000000730 0.000000233 29 6 0.000001167 0.000001250 0.000000489 30 6 0.000001273 0.000001536 0.000000633 31 6 0.000000982 0.000001345 0.000000416 32 1 0.000001740 -0.000001594 0.000001074 33 1 0.000002036 0.000000523 0.000001035 34 1 -0.000000290 -0.000000312 -0.000000156 35 1 0.000000239 0.000001418 0.000000005 36 1 -0.000000723 0.000000514 -0.000000437 37 1 -0.000001005 -0.000000550 -0.000000495 38 1 -0.000001575 -0.000001661 -0.000000666 39 1 -0.000001802 -0.000002060 -0.000000798 40 1 -0.000001276 -0.000000941 -0.000000604 41 1 0.000000108 0.000000043 0.000000087 42 1 0.000001348 0.000001468 0.000000572 43 1 0.000001645 0.000001961 0.000000709 44 1 0.000001060 0.000000624 0.000000509 45 1 0.000000613 -0.000000163 0.000000333 46 1 -0.000000866 0.000000755 -0.000000543 47 1 -0.000000838 0.000001585 -0.000000596 48 1 -0.000000371 0.000001409 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001037 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 0.000000039 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.64D-11 DEPred=-1.74D-11 R=-9.38D-01 Trust test=-9.38D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.64093208D-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= 1.67554876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 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2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 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0.00000 0.00000 0.00000 -1.01508 D48 0.07562 0.00000 0.00000 0.00000 0.00000 0.07562 D49 -3.07067 0.00000 0.00000 0.00000 0.00000 -3.07067 D50 2.16634 0.00000 0.00000 0.00000 0.00000 2.16634 D51 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D52 -2.01397 -0.00000 0.00000 0.00000 0.00000 -2.01397 D53 1.12293 -0.00000 0.00000 -0.00000 -0.00000 1.12293 D54 1.01670 0.00000 0.00000 0.00000 0.00000 1.01671 D55 3.11232 -0.00000 0.00000 0.00000 0.00000 3.11233 D56 -1.07349 0.00000 0.00000 0.00000 0.00000 -1.07348 D57 -1.10933 0.00000 0.00000 0.00001 0.00001 -1.10932 D58 0.98629 -0.00000 0.00000 0.00001 0.00001 0.98630 D59 3.08367 0.00000 0.00000 0.00001 0.00001 3.08367 D60 3.09220 -0.00000 0.00000 0.00001 0.00001 3.09220 D61 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 0.00001 0.00001 1.00201 D63 2.29732 -0.00000 0.00000 -0.00005 -0.00005 2.29727 D64 -0.85193 -0.00000 0.00000 -0.00004 -0.00004 -0.85197 D65 -1.84656 -0.00000 0.00000 -0.00005 -0.00005 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-0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.671157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900780 8.090884 6.694024 2 9 0 -1.723584 11.016829 3.033686 3 9 0 2.311108 9.211235 -0.086295 4 8 0 1.182478 8.320974 4.470144 5 7 0 1.081508 11.278843 4.989415 6 7 0 2.355126 11.067841 5.378273 7 7 0 2.183427 13.004727 4.225255 8 7 0 -0.474353 7.323283 6.509524 9 7 0 3.564404 4.010958 12.041761 10 6 0 2.971814 12.129563 4.897538 11 6 0 1.001200 12.430697 4.301000 12 6 0 0.044760 10.309832 5.235364 13 6 0 0.064245 9.133181 4.230342 14 6 0 -1.252284 8.309440 4.388234 15 6 0 -1.246104 7.079319 3.480137 16 6 0 -1.420538 7.885675 5.816486 17 6 0 -2.169489 7.369043 8.064588 18 6 0 -0.874049 7.026987 7.792594 19 6 0 2.813707 4.524022 11.323194 20 6 0 0.071484 6.388576 8.713487 21 6 0 -0.191027 6.312015 10.084741 22 6 0 0.701853 5.700226 10.942724 23 6 0 1.886963 5.155093 10.439293 24 6 0 2.162950 5.231808 9.071934 25 6 0 1.260645 5.843268 8.221561 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216706 9.193202 1.985010 28 6 0 1.305880 9.653690 0.684419 29 6 0 0.399086 10.549135 0.148831 30 6 0 -0.633367 11.001683 0.958246 31 6 0 -0.719159 10.539109 2.255733 32 1 0 4.028168 12.281102 5.043875 33 1 0 0.073618 12.798901 3.895152 34 1 0 1.028597 7.882532 5.322474 35 1 0 -2.084128 8.959708 4.117369 36 1 0 -2.727594 7.220915 8.972601 37 1 0 -1.093591 6.747551 10.489840 38 1 0 0.493947 5.647140 12.001437 39 1 0 3.079409 4.810826 8.684722 40 1 0 1.467099 5.898017 7.163129 41 1 0 1.944576 8.498222 2.371701 42 1 0 0.505979 10.884626 -0.871754 43 1 0 -1.366781 11.708172 0.598851 44 1 0 -0.910074 10.827572 5.197693 45 1 0 0.190114 9.913137 6.237514 46 1 0 -0.387987 6.452608 3.714444 47 1 0 -2.155279 6.497304 3.620383 48 1 0 -1.183227 7.378011 2.435294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831669 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655274 4.216188 4.777815 0.000000 5 N 5.378419 3.429587 5.616917 3.004800 0.000000 6 N 6.182073 4.704845 5.771519 3.121711 1.348271 7 N 7.489315 4.542720 5.744245 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810613 4.514187 9 N 9.329667 12.577380 13.255315 9.032120 10.427009 10 C 7.350215 5.172899 5.813069 4.229627 2.074952 11 C 6.307614 3.321078 5.597245 4.117195 1.344296 12 C 3.965808 2.911061 5.887555 2.415681 1.440250 13 C 3.993431 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790717 2.436166 3.824311 15 C 3.753703 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230181 9.481894 5.006184 5.942408 18 C 2.538971 6.267995 8.774569 4.116111 5.455299 19 C 8.173559 11.465579 12.345000 8.002627 9.420450 20 C 3.976234 7.543417 9.508916 4.793165 6.229251 21 C 4.690852 8.614023 10.868124 6.119324 7.228490 22 C 6.061820 9.833713 11.685724 6.999543 8.167435 23 C 6.750436 10.111332 11.288056 6.793367 8.237126 24 C 6.282525 9.221283 9.986539 5.628565 7.375846 25 C 4.970171 7.911095 9.025916 4.496473 6.326479 26 C 5.198960 2.365698 3.614112 2.345787 2.878115 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500247 4.068766 1.341734 4.015355 4.607001 29 C 7.731214 3.612043 2.345440 4.924648 4.942613 30 C 6.820050 2.344409 3.600930 4.776706 4.389526 31 C 5.518307 1.357313 4.053500 3.666056 3.355984 32 H 8.263852 6.222692 6.220211 4.910166 3.112924 33 H 6.232668 2.673544 5.807722 4.648872 2.126930 34 H 4.167081 4.757823 5.715337 0.970761 3.413013 35 H 2.839177 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063901 6.844107 37 H 4.413467 8.614980 11.380526 6.625171 7.451063 38 H 6.757564 10.685110 12.732561 8.021460 9.012755 39 H 7.105231 9.670441 9.842999 5.803633 7.712467 40 H 4.909897 7.309925 8.015230 3.633716 5.816098 41 H 6.505835 4.498556 2.585436 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902538 43 H 7.251832 2.556107 4.497887 5.740971 5.045344 44 H 3.700187 2.319600 6.396021 3.345315 2.052662 45 H 3.616992 3.891644 6.706850 2.577472 2.053652 46 H 4.228000 4.804100 5.416710 2.555041 5.203606 47 H 3.541544 4.577847 6.407300 3.897241 5.934151 48 H 4.647038 3.727071 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827773 6.675363 0.000000 9 N 9.780799 11.995530 7.608462 0.000000 10 C 1.318584 1.356256 6.129836 10.830644 0.000000 11 C 2.202501 1.316399 5.756780 11.720982 2.080831 12 C 2.435732 3.585620 3.288227 9.919211 3.463119 13 C 3.210730 4.413595 2.959812 9.975297 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135650 10.288694 6.730886 16 C 4.957201 6.459509 1.300712 8.866630 6.176391 17 C 6.431916 8.090073 2.300827 7.744170 7.689328 18 C 5.708329 7.603120 1.376160 6.844831 7.014863 19 C 8.852906 11.077018 6.466731 1.158931 9.957826 20 C 6.183380 8.269097 2.455416 5.378751 7.478791 21 C 7.159023 9.206736 3.726273 4.819549 8.411570 22 C 7.906182 10.033702 4.865289 3.500815 9.112265 23 C 7.797031 10.015933 5.071484 2.586650 8.973917 24 C 6.909366 9.160184 4.230316 3.503487 8.103016 25 C 6.048003 8.252786 2.851619 4.822716 7.314010 26 C 3.660023 4.168025 4.416996 11.331589 4.287141 27 C 4.040360 4.525590 5.179528 11.554462 4.492821 28 C 5.013283 4.953489 6.521646 12.881405 5.162912 29 C 5.607335 5.082424 7.185223 13.935881 5.627335 30 C 5.335926 4.756034 6.661276 13.759936 5.457790 31 C 4.413733 4.287574 5.338184 12.519266 4.809570 32 H 2.093536 2.144024 6.855712 10.843467 1.077154 33 H 3.225135 2.145373 6.092422 12.481217 3.138842 34 H 3.450940 5.364177 1.995170 8.158935 4.689770 35 H 5.073567 5.880973 3.315369 10.917510 6.018239 36 H 7.317928 8.950301 3.339809 7.701481 8.554777 37 H 7.529056 9.441193 4.069133 5.620882 8.761702 38 H 8.758669 10.837778 5.823072 3.479429 9.931114 39 H 7.113890 9.371746 4.865506 3.484927 8.241253 40 H 5.540882 7.723311 2.495559 5.635666 6.799208 41 H 3.976300 4.878657 4.934904 10.782831 4.541113 42 H 6.520410 5.769590 8.253938 14.945239 6.396479 43 H 6.091428 5.237923 7.413484 14.645951 6.122066 44 H 3.279004 3.905814 3.767067 10.645583 4.105402 45 H 2.599791 4.192900 2.687535 8.939286 3.800781 46 H 5.620798 7.057149 2.928824 9.535579 6.701925 47 H 6.657607 7.844538 3.443093 10.479327 7.722729 48 H 5.898806 6.796929 4.135801 11.232153 6.775269 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368308 2.891597 2.505335 1.499263 2.477733 17 C 7.059618 4.642806 4.775269 3.903996 4.685485 18 C 6.701334 4.261538 4.243358 3.657514 4.328792 19 C 10.729021 8.843321 8.894517 8.885681 9.193756 20 C 7.539339 5.241593 5.256567 4.914254 5.440691 21 C 8.503607 6.289244 6.503701 6.129124 6.732216 22 C 9.460515 7.365745 7.566227 7.320381 7.834962 23 C 9.560211 7.552875 7.595956 7.511331 7.870744 24 C 8.714096 6.707631 6.562490 6.562978 6.804641 25 C 7.670224 5.508715 5.308929 5.204922 5.503882 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986430 3.631132 2.524537 3.557026 3.573421 28 C 4.569930 4.767814 3.792909 4.697814 4.577777 29 C 4.598187 5.104472 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274272 3.084533 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126785 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707059 5.884515 34 H 4.661541 2.620555 1.920117 2.501494 3.035395 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929035 5.585185 5.825817 4.937392 5.690520 37 H 8.659564 6.449435 6.798024 6.300339 7.019207 38 H 10.274759 8.229350 8.528014 8.252152 8.814275 39 H 9.033183 7.165628 6.900396 7.033041 7.137494 40 H 7.147359 5.020302 4.586449 4.572750 4.724550 41 H 4.480682 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151423 5.412401 6.114782 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165342 4.168771 2.766973 2.156114 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727866 10.277355 6.743692 27 C 4.831655 7.194105 6.541542 10.561882 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909770 12.699392 9.051041 31 C 4.495732 6.774628 6.558645 11.440335 7.717165 32 H 7.043088 8.465459 7.693693 10.053708 7.990198 33 H 5.483047 7.204102 7.028735 11.452402 8.019265 34 H 2.498463 4.243891 3.233188 7.104565 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284525 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946314 10.596231 43 H 6.468237 8.672348 8.596873 13.568347 9.808875 44 H 3.049300 4.665473 4.602092 9.545839 5.747082 45 H 2.623368 3.921523 3.446821 7.860657 4.308949 46 H 2.745620 4.789296 4.146984 8.477226 5.020523 47 H 2.700053 4.528916 4.396527 9.376457 5.559677 48 H 3.427317 5.715045 5.377683 10.154580 6.478348 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012188 9.055091 9.015269 7.911977 6.700170 27 C 8.711406 9.628427 9.393108 8.173893 7.079447 28 C 10.088289 11.010338 10.757909 9.520400 8.445702 29 C 10.817750 11.836879 11.713372 10.535984 9.383840 30 C 10.270422 11.383236 11.420374 10.341314 9.107815 31 C 8.912947 10.044794 10.136576 9.106843 7.846124 32 H 8.879298 9.442919 9.191045 8.330477 7.694322 33 H 8.969991 10.022681 10.224568 9.403471 8.276937 34 H 5.160735 6.037916 5.861531 4.729856 3.552063 35 H 6.797326 8.060483 8.379224 7.515492 6.143623 36 H 2.914983 4.237333 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296462 9.101406 8.733034 7.457230 6.460450 42 H 11.892829 12.903421 12.754390 11.557545 10.424645 43 H 10.976476 12.139620 12.262300 11.233674 9.970265 44 H 6.692572 7.867234 8.214305 7.467649 6.220859 45 H 5.283418 6.336363 6.570634 5.817289 4.652560 46 H 6.374892 7.348596 7.216824 6.058080 4.837705 47 H 6.758737 7.900329 8.039825 7.068804 5.767767 48 H 7.786838 8.873830 8.856152 7.736154 6.465975 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176872 5.176495 5.772261 6.334934 6.329232 33 H 3.348067 4.237494 4.660432 4.382042 3.515002 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235662 8.262799 9.533166 9.935396 9.105486 37 H 8.309207 9.146083 10.504732 11.118301 10.448002 38 H 10.029801 10.650153 12.032729 12.826645 12.324530 39 H 8.139343 8.219552 9.518592 10.628912 10.574018 40 H 5.883838 6.142789 7.490310 8.483745 8.304212 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324559 47 H 3.997925 4.616556 5.528316 5.915555 5.449094 48 H 2.664475 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902214 4.150439 0.000000 34 H 4.417800 5.331272 5.207679 0.000000 35 H 2.797024 7.017851 4.409609 3.507370 0.000000 36 H 7.756323 9.310247 8.046191 5.279217 5.197184 37 H 9.072852 9.301137 9.026136 5.700310 6.817858 38 H 10.971861 10.242453 10.818328 7.063382 8.931859 39 H 9.411389 8.364265 9.786935 4.994589 8.045872 40 H 7.099436 7.196810 7.761678 2.742005 5.591227 41 H 3.357700 5.078587 4.931249 3.150422 4.414837 42 H 3.376614 7.025000 5.155073 6.903200 5.941828 43 H 2.128704 7.013698 3.758995 6.533451 4.522014 44 H 2.962227 5.150014 2.559375 3.528069 2.456505 45 H 4.131973 4.665050 3.718584 2.379854 3.252110 46 H 4.351667 7.432439 6.365624 2.576268 3.053654 47 H 4.501211 8.585666 6.689813 3.866915 2.513064 48 H 3.200023 7.616012 5.752990 3.671855 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279486 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843048 10.147158 7.398579 5.472370 42 H 10.990455 12.196715 13.897858 11.612056 9.505228 43 H 9.597238 11.068608 13.046739 11.520560 9.212954 44 H 5.528226 6.684839 8.665972 8.017267 5.815015 45 H 4.820972 5.454458 7.177315 6.353773 4.313773 46 H 5.806227 6.818422 8.372624 6.278690 3.955040 47 H 5.431150 6.955519 8.830811 7.476208 5.102138 48 H 6.719087 8.079680 9.865085 7.988483 5.618454 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321498 47 H 4.729872 6.819838 6.074910 4.773852 4.900831 48 H 3.322961 5.107479 4.707071 4.427746 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244553597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846282821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000007 0.000023 -0.000027 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3453 3304. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 0.000001164 -0.000000206 2 9 0.000001244 0.000001521 0.000000511 3 9 0.000000561 0.000000452 0.000000243 4 8 -0.000000135 -0.000000147 -0.000000063 5 7 0.000001525 -0.000000277 0.000000697 6 7 0.000001021 -0.000000833 0.000000774 7 7 0.000002097 -0.000000363 0.000001378 8 7 -0.000000561 0.000000214 -0.000000363 9 7 -0.000002305 -0.000003100 -0.000000933 10 6 0.000001657 -0.000001305 0.000000795 11 6 0.000001840 0.000000013 0.000000909 12 6 0.000000847 0.000000205 0.000000441 13 6 0.000000423 0.000000295 0.000000080 14 6 -0.000000197 0.000000969 -0.000000121 15 6 -0.000000560 0.000001239 -0.000000425 16 6 -0.000000141 0.000000639 -0.000000264 17 6 -0.000000752 0.000000466 -0.000000392 18 6 -0.000000790 0.000000008 -0.000000432 19 6 -0.000002162 -0.000002432 -0.000000991 20 6 -0.000001088 -0.000000700 -0.000000497 21 6 -0.000001231 -0.000000899 -0.000000524 22 6 -0.000001407 -0.000001592 -0.000000671 23 6 -0.000001732 -0.000001957 -0.000000766 24 6 -0.000001569 -0.000001758 -0.000000551 25 6 -0.000001347 -0.000001044 -0.000000649 26 6 0.000000571 0.000000769 0.000000319 27 6 0.000000453 0.000000481 0.000000135 28 6 0.000000739 0.000000664 0.000000407 29 6 0.000001094 0.000001305 0.000000497 30 6 0.000001333 0.000001561 0.000000492 31 6 0.000001052 0.000001213 0.000000519 32 1 0.000001700 -0.000001571 0.000001063 33 1 0.000001933 0.000000495 0.000001025 34 1 -0.000000281 -0.000000260 -0.000000088 35 1 0.000000286 0.000001430 0.000000009 36 1 -0.000000738 0.000000553 -0.000000451 37 1 -0.000001021 -0.000000607 -0.000000505 38 1 -0.000001595 -0.000001674 -0.000000725 39 1 -0.000001849 -0.000002000 -0.000000802 40 1 -0.000001263 -0.000000907 -0.000000607 41 1 0.000000115 0.000000000 0.000000034 42 1 0.000001328 0.000001472 0.000000578 43 1 0.000001662 0.000001960 0.000000704 44 1 0.000001012 0.000000651 0.000000510 45 1 0.000000584 -0.000000097 0.000000364 46 1 -0.000000862 0.000000743 -0.000000526 47 1 -0.000000840 0.000001590 -0.000000602 48 1 -0.000000420 0.000001452 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000051 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.05D-11 DEPred=-2.67D-11 R= 3.92D-01 Trust test= 3.92D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.61421657D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41883 0.58117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 -0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 -0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A73 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 0.00000 2.13874 A75 2.06380 -0.00000 -0.00000 0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A77 2.12196 -0.00000 -0.00000 0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A79 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13458 -0.00000 -0.00001 0.00000 -0.00001 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 -0.00000 -0.00000 -0.00000 -3.11531 D5 1.20136 0.00000 -0.00001 0.00000 -0.00001 1.20135 D6 -0.89671 -0.00000 -0.00001 0.00000 -0.00001 -0.89672 D7 -2.97701 -0.00000 -0.00001 -0.00000 -0.00001 -2.97703 D8 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D12 -3.07260 -0.00000 -0.00000 0.00000 -0.00000 -3.07261 D13 0.07971 0.00000 -0.00000 0.00000 -0.00000 0.07971 D14 -1.37887 0.00000 0.00001 0.00000 0.00001 -1.37886 D15 2.76643 0.00000 0.00001 0.00000 0.00001 2.76644 D16 0.71754 0.00000 0.00001 0.00000 0.00001 0.71755 D17 1.67708 0.00000 0.00001 0.00000 0.00001 1.67709 D18 -0.46081 0.00000 0.00001 0.00000 0.00001 -0.46080 D19 -2.50970 0.00000 0.00001 0.00000 0.00001 -2.50968 D20 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D21 3.13090 -0.00000 -0.00000 0.00000 0.00000 3.13090 D22 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00231 D23 -3.13556 -0.00000 -0.00000 -0.00000 -0.00000 -3.13556 D24 0.00631 0.00000 0.00000 -0.00000 0.00000 0.00631 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0.00000 -0.00807 D80 3.11661 0.00000 0.00000 -0.00000 0.00000 3.11661 D81 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D82 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D83 0.00505 -0.00000 -0.00000 0.00000 -0.00000 0.00505 D84 3.13941 0.00000 -0.00000 0.00000 -0.00000 3.13941 D85 0.00540 0.00000 -0.00000 0.00000 -0.00000 0.00540 D86 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D87 -3.11947 0.00000 -0.00000 0.00000 -0.00000 -3.11947 D88 0.01369 -0.00000 -0.00000 0.00000 -0.00000 0.01369 D89 3.13958 -0.00000 -0.00000 -0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 -0.00000 -0.00000 -0.00000 0.00637 D92 -3.13285 -0.00000 -0.00000 0.00000 -0.00000 -3.13285 D93 3.14063 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D95 -0.00334 -0.00000 0.00000 0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 -0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.354683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090851 6.694013 2 9 0 -1.723573 11.016843 3.033700 3 9 0 2.311089 9.211229 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081527 11.278826 4.989413 6 7 0 2.355149 11.067808 5.378250 7 7 0 2.183449 13.004710 4.225260 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564418 4.011009 12.041778 10 6 0 2.971840 12.129531 4.897519 11 6 0 1.001219 12.430689 4.301014 12 6 0 0.044775 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309443 4.388235 15 6 0 -1.246127 7.079328 3.480130 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169505 7.369011 8.064577 18 6 0 -0.874056 7.026977 7.792591 19 6 0 2.813717 4.524062 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191054 6.311977 10.084735 22 6 0 0.701831 5.700201 10.942722 23 6 0 1.886969 5.155119 10.439302 24 6 0 2.162978 5.231872 9.071950 25 6 0 1.260668 5.843318 8.221573 26 6 0 0.183186 9.635529 2.803987 27 6 0 1.216696 9.193195 1.985003 28 6 0 1.305868 9.653689 0.684414 29 6 0 0.399081 10.549145 0.148835 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719155 10.539118 2.255741 32 1 0 4.028197 12.281059 5.043842 33 1 0 0.073634 12.798905 3.895184 34 1 0 1.028594 7.882519 5.322467 35 1 0 -2.084131 8.959721 4.117377 36 1 0 -2.727614 7.220872 8.972585 37 1 0 -1.093641 6.747473 10.489827 38 1 0 0.493906 5.647085 12.001430 39 1 0 3.079458 4.810929 8.684746 40 1 0 1.467141 5.898097 7.163145 41 1 0 1.944561 8.498207 2.371687 42 1 0 0.505972 10.884641 -0.871750 43 1 0 -1.366774 11.708196 0.598867 44 1 0 -0.910056 10.827568 5.197703 45 1 0 0.190132 9.913121 6.237514 46 1 0 -0.388013 6.452608 3.714426 47 1 0 -2.155305 6.497319 3.620379 48 1 0 -1.183256 7.378026 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378451 3.429583 5.616913 3.004803 0.000000 6 N 6.182108 4.704836 5.771500 3.121707 1.348271 7 N 7.489346 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577362 13.255322 9.032116 10.426973 10 C 7.350250 5.172890 5.813054 4.229628 2.074951 11 C 6.307643 3.321075 5.597255 4.117204 1.344296 12 C 3.965837 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006192 5.942431 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465563 12.345006 8.002624 9.420417 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614027 10.868140 6.119339 7.228509 22 C 6.061819 9.833712 11.685739 6.999555 8.167442 23 C 6.750437 10.111319 11.288062 6.793366 8.237099 24 C 6.282527 9.221260 9.986535 5.628548 7.375791 25 C 4.970173 7.911073 9.025911 4.496454 6.326427 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924648 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389520 31 C 5.518317 1.357313 4.053500 3.666055 3.355978 32 H 8.263888 6.222682 6.220188 4.910165 3.112923 33 H 6.232692 2.673547 5.807745 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063911 6.844136 37 H 4.413466 8.614997 11.380549 6.625198 7.451112 38 H 6.757563 10.685115 12.732582 8.021479 9.012778 39 H 7.105233 9.670408 9.842987 5.803603 7.712386 40 H 4.909901 7.309893 8.015213 3.633675 5.816017 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251841 2.556107 4.497887 5.740971 5.045338 44 H 3.700217 2.319600 6.396021 3.345315 2.052662 45 H 3.617028 3.891644 6.706849 2.577473 2.053653 46 H 4.227985 4.804097 5.416707 2.555040 5.203606 47 H 3.541515 4.577847 6.407301 3.897240 5.934151 48 H 4.647021 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780765 11.995487 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830604 0.000000 11 C 2.202501 1.316399 5.756768 11.720940 2.080831 12 C 2.435732 3.585620 3.288213 9.919181 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718017 15 C 5.699124 6.886752 3.135664 10.288719 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176396 17 C 6.431947 8.090097 2.300827 7.744171 7.689358 18 C 5.708338 7.603123 1.376160 6.844832 7.014870 19 C 8.852876 11.076980 6.466732 1.158931 9.957792 20 C 6.183377 8.269088 2.455417 5.378752 7.478786 21 C 7.159055 9.206757 3.726276 4.819548 8.411601 22 C 7.906201 10.033710 4.865291 3.500815 9.112283 23 C 7.797008 10.015902 5.071484 2.586650 8.973891 24 C 6.909305 9.160122 4.230315 3.503487 8.102952 25 C 6.047947 8.252731 2.851618 4.822716 7.313953 26 C 3.660010 4.168027 4.416993 11.331582 4.287133 27 C 4.040344 4.525595 5.179528 11.554462 4.492811 28 C 5.013264 4.953492 6.521647 12.881406 5.162897 29 C 5.607317 5.082422 7.185223 13.935878 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287571 5.338181 12.519255 4.809558 32 H 2.093536 2.144024 6.855704 10.843428 1.077154 33 H 3.225135 2.145373 6.092409 12.481174 3.138843 34 H 3.450931 5.364177 1.995169 8.158930 4.689765 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317967 8.950330 3.339809 7.701483 8.554815 37 H 7.529122 9.441247 4.069138 5.620881 8.761769 38 H 8.758708 10.837805 5.823074 3.479428 9.931153 39 H 7.113794 9.371654 4.865504 3.484928 8.241153 40 H 5.540787 7.723226 2.495556 5.635666 6.799114 41 H 3.976287 4.878665 4.934906 10.782836 4.541106 42 H 6.520391 5.769587 8.253938 14.945237 6.396461 43 H 6.091412 5.237915 7.413481 14.645940 6.122050 44 H 3.279005 3.905812 3.767052 10.645551 4.105402 45 H 2.599795 4.192899 2.687520 8.939252 3.800783 46 H 5.620793 7.057153 2.928843 9.535613 6.701922 47 H 6.657603 7.844540 3.443108 10.479358 7.722727 48 H 5.898799 6.796931 4.135813 11.232180 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059637 4.642825 4.775277 3.903996 4.685477 18 C 6.701333 4.261538 4.243359 3.657516 4.328798 19 C 10.728984 8.843294 8.894508 8.885684 9.193779 20 C 7.539327 5.241582 5.256565 4.914256 5.440704 21 C 8.503621 6.289256 6.503711 6.129128 6.732222 22 C 9.460517 7.365746 7.566233 7.320385 7.834973 23 C 9.560181 7.552852 7.595949 7.511333 7.870765 24 C 8.714039 6.707587 6.562470 6.562979 6.804671 25 C 7.670173 5.508672 5.308909 5.204922 5.503910 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929058 5.585207 5.825826 4.937391 5.690509 37 H 8.659607 6.449471 6.798047 6.300346 7.019205 38 H 10.274777 8.229363 8.528027 8.252157 8.814282 39 H 9.033102 7.165565 6.900365 7.033041 7.137531 40 H 7.147282 5.020235 4.586413 4.572749 4.724588 41 H 4.480694 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530682 1.466167 4.219824 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727868 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909771 12.699384 9.051039 31 C 4.495734 6.774634 6.558646 11.440325 7.717162 32 H 7.043093 8.465492 7.693703 10.053675 7.990196 33 H 5.483049 7.204114 7.028730 11.452363 8.019249 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871968 4.619209 2.667281 3.396724 40 H 3.755352 4.025091 2.674280 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672353 8.596873 13.568336 9.808872 44 H 3.049302 4.665489 4.602089 9.545809 5.747068 45 H 2.623374 3.921548 3.446823 7.860626 4.308936 46 H 2.745622 4.789292 4.146994 8.477259 5.020543 47 H 2.700052 4.528901 4.396531 9.376486 5.559691 48 H 3.427317 5.715038 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015264 7.911961 6.700154 27 C 8.711420 9.628439 9.393110 8.173883 7.079436 28 C 10.088302 11.010350 10.757911 9.520392 8.445693 29 C 10.817762 11.836888 11.713371 10.535973 9.383829 30 C 10.270430 11.383241 11.420368 10.341299 9.107800 31 C 8.912955 10.044798 10.136568 9.106825 7.846107 32 H 8.879336 9.442943 9.191020 8.330410 7.694263 33 H 8.969996 10.022676 10.224536 9.403417 8.276888 34 H 5.160749 6.037926 5.861529 4.729840 3.552044 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237331 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101421 8.733039 7.457223 6.460442 42 H 11.892840 12.903430 12.754390 11.557536 10.424635 43 H 10.976483 12.139623 12.262292 11.233657 9.970250 44 H 6.692578 7.867230 8.214279 7.467606 6.220818 45 H 5.283431 6.336364 6.570606 5.817237 4.652508 46 H 6.374904 7.348614 7.216854 6.058120 4.837743 47 H 6.758738 7.900337 8.039850 7.068844 5.767805 48 H 7.786845 8.873842 8.856175 7.736184 6.466002 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348083 4.237515 4.660454 4.382063 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309229 9.146106 10.504755 11.118321 10.448021 38 H 10.029814 10.650170 12.032747 12.826659 12.324541 39 H 8.139317 8.219532 9.518574 10.628891 10.573993 40 H 5.883808 6.142765 7.490290 8.483723 8.304187 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310289 8.046207 5.279226 5.197183 37 H 9.072872 9.301212 9.026167 5.700335 6.817862 38 H 10.971871 10.242501 10.818335 7.063398 8.931859 39 H 9.411361 8.364157 9.786861 4.994560 8.045868 40 H 7.099408 7.196711 7.761610 2.741961 5.591223 41 H 3.357700 5.078575 4.931270 3.150424 4.414838 42 H 3.376614 7.024975 5.155093 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365633 2.576279 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513065 48 H 3.200021 7.616004 5.753000 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279473 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843074 10.147179 7.398562 5.472347 42 H 10.990459 12.196735 13.897873 11.612037 9.505209 43 H 9.597244 11.068625 13.046747 11.520534 9.212929 44 H 5.528246 6.684868 8.665979 8.017208 5.814956 45 H 4.821002 5.454500 7.177330 6.353701 4.313695 46 H 5.806220 6.818425 8.372638 6.278737 3.955090 47 H 5.431130 6.955504 8.830811 7.476261 5.102193 48 H 6.719076 8.079680 9.865094 7.988519 5.618490 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245876270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847605514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000007 -0.000014 0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3469 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3096 1663. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001191 -0.000000259 2 9 0.000001231 0.000001528 0.000000528 3 9 0.000000541 0.000000454 0.000000251 4 8 -0.000000060 -0.000000157 -0.000000012 5 7 0.000001205 -0.000000173 0.000000672 6 7 0.000001207 -0.000000914 0.000000749 7 7 0.000002017 -0.000000534 0.000001142 8 7 -0.000000607 0.000000081 -0.000000244 9 7 -0.000002295 -0.000003109 -0.000000940 10 6 0.000001699 -0.000001086 0.000001005 11 6 0.000001822 -0.000000017 0.000000957 12 6 0.000000794 0.000000167 0.000000434 13 6 0.000000339 0.000000473 0.000000149 14 6 -0.000000038 0.000000975 -0.000000127 15 6 -0.000000565 0.000001187 -0.000000433 16 6 -0.000000320 0.000000735 -0.000000234 17 6 -0.000000529 0.000000491 -0.000000385 18 6 -0.000000767 -0.000000036 -0.000000404 19 6 -0.000002067 -0.000002547 -0.000000877 20 6 -0.000001116 -0.000000657 -0.000000590 21 6 -0.000001181 -0.000000878 -0.000000596 22 6 -0.000001531 -0.000001487 -0.000000649 23 6 -0.000001754 -0.000001915 -0.000000766 24 6 -0.000001671 -0.000001702 -0.000000796 25 6 -0.000001363 -0.000001098 -0.000000585 26 6 0.000000601 0.000000718 0.000000262 27 6 0.000000432 0.000000459 0.000000208 28 6 0.000000688 0.000000754 0.000000288 29 6 0.000001141 0.000001254 0.000000517 30 6 0.000001327 0.000001524 0.000000571 31 6 0.000001086 0.000001239 0.000000430 32 1 0.000001741 -0.000001577 0.000001074 33 1 0.000002052 0.000000484 0.000001050 34 1 -0.000000284 -0.000000281 -0.000000135 35 1 0.000000249 0.000001428 0.000000009 36 1 -0.000000742 0.000000535 -0.000000444 37 1 -0.000001015 -0.000000567 -0.000000486 38 1 -0.000001573 -0.000001663 -0.000000697 39 1 -0.000001826 -0.000002050 -0.000000790 40 1 -0.000001269 -0.000000944 -0.000000575 41 1 0.000000123 0.000000017 0.000000066 42 1 0.000001334 0.000001463 0.000000594 43 1 0.000001647 0.000001960 0.000000704 44 1 0.000001093 0.000000623 0.000000517 45 1 0.000000599 -0.000000115 0.000000314 46 1 -0.000000878 0.000000760 -0.000000536 47 1 -0.000000852 0.000001582 -0.000000595 48 1 -0.000000396 0.000001427 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 4.46D-11 DEPred=-3.35D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.05635476D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71815 0.28185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 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Maximum Force 0.000000 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=-4.180188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900792 8.090859 6.694015 2 9 0 -1.723576 11.016839 3.033697 3 9 0 2.311095 9.211232 -0.086304 4 8 0 1.182472 8.320960 4.470136 5 7 0 1.081522 11.278830 4.989414 6 7 0 2.355143 11.067816 5.378256 7 7 0 2.183443 13.004715 4.225260 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564414 4.010995 12.041774 10 6 0 2.971832 12.129539 4.897524 11 6 0 1.001214 12.430691 4.301011 12 6 0 0.044771 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246121 7.079326 3.480132 16 6 0 -1.420541 7.885672 5.816485 17 6 0 -2.169501 7.369019 8.064579 18 6 0 -0.874054 7.026980 7.792591 19 6 0 2.813714 4.524052 11.323204 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191045 6.311990 10.084737 22 6 0 0.701838 5.700210 10.942723 23 6 0 1.886967 5.155113 10.439300 24 6 0 2.162969 5.231853 9.071946 25 6 0 1.260661 5.843303 8.221570 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216699 9.193198 1.985004 28 6 0 1.305872 9.653690 0.684415 29 6 0 0.399082 10.549143 0.148834 30 6 0 -0.633365 11.001694 0.958253 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028189 12.281070 5.043850 33 1 0 0.073629 12.798904 3.895177 34 1 0 1.028595 7.882523 5.322469 35 1 0 -2.084130 8.959717 4.117375 36 1 0 -2.727608 7.220882 8.972588 37 1 0 -1.093626 6.747498 10.489831 38 1 0 0.493919 5.647105 12.001432 39 1 0 3.079443 4.810897 8.684740 40 1 0 1.467128 5.898071 7.163140 41 1 0 1.944566 8.498211 2.371690 42 1 0 0.505974 10.884638 -0.871751 43 1 0 -1.366776 11.708190 0.598863 44 1 0 -0.910060 10.827568 5.197701 45 1 0 0.190127 9.913125 6.237514 46 1 0 -0.388005 6.452608 3.714430 47 1 0 -2.155298 6.497315 3.620379 48 1 0 -1.183248 7.378022 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831680 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378443 3.429584 5.616914 3.004802 0.000000 6 N 6.182099 4.704839 5.771504 3.121708 1.348271 7 N 7.489337 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810611 4.514178 9 N 9.329667 12.577367 13.255321 9.032118 10.426982 10 C 7.350241 5.172893 5.813057 4.229628 2.074952 11 C 6.307635 3.321076 5.597253 4.117202 1.344296 12 C 3.965829 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230186 9.481897 5.006190 5.942425 18 C 2.538971 6.267994 8.774572 4.116114 5.455301 19 C 8.173560 11.465567 12.345005 8.002625 9.420425 20 C 3.976234 7.543412 9.508921 4.793166 6.229244 21 C 4.690852 8.614025 10.868136 6.119334 7.228502 22 C 6.061819 9.833711 11.685735 6.999552 8.167438 23 C 6.750437 10.111322 11.288061 6.793366 8.237106 24 C 6.282527 9.221267 9.986538 5.628553 7.375807 25 C 4.970172 7.911080 9.025914 4.496460 6.326443 26 C 5.198966 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942609 30 C 6.820055 2.344409 3.600930 4.776706 4.389522 31 C 5.518314 1.357313 4.053500 3.666055 3.355980 32 H 8.263878 6.222684 6.220193 4.910165 3.112923 33 H 6.232685 2.673547 5.807740 4.648882 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119537 10.555261 6.063908 6.844128 37 H 4.413466 8.614990 11.380542 6.625190 7.451095 38 H 6.757563 10.685112 12.732576 8.021473 9.012769 39 H 7.105233 9.670418 9.842992 5.803613 7.712410 40 H 4.909899 7.309903 8.015220 3.633688 5.816042 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902533 43 H 7.251839 2.556107 4.497887 5.740971 5.045339 44 H 3.700209 2.319600 6.396021 3.345315 2.052662 45 H 3.617019 3.891644 6.706849 2.577473 2.053653 46 H 4.227989 4.804098 5.416708 2.555040 5.203606 47 H 3.541522 4.577847 6.407301 3.897240 5.934151 48 H 4.647025 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780774 11.995498 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830615 0.000000 11 C 2.202501 1.316399 5.756771 11.720951 2.080831 12 C 2.435732 3.585620 3.288217 9.919189 3.463119 13 C 3.210726 4.413598 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465271 10.012689 5.718017 15 C 5.699125 6.886752 3.135661 10.288713 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176394 17 C 6.431939 8.090090 2.300827 7.744171 7.689350 18 C 5.708335 7.603122 1.376160 6.844831 7.014868 19 C 8.852884 11.076990 6.466732 1.158931 9.957801 20 C 6.183378 8.269090 2.455416 5.378751 7.478787 21 C 7.159045 9.206749 3.726275 4.819549 8.411590 22 C 7.906194 10.033706 4.865290 3.500815 9.112276 23 C 7.797014 10.015910 5.071484 2.586650 8.973898 24 C 6.909323 9.160140 4.230316 3.503487 8.102971 25 C 6.047964 8.252748 2.851618 4.822716 7.313970 26 C 3.660013 4.168026 4.416994 11.331584 4.287135 27 C 4.040347 4.525594 5.179528 11.554463 4.492813 28 C 5.013268 4.953491 6.521647 12.881406 5.162900 29 C 5.607321 5.082423 7.185223 13.935880 5.627322 30 C 5.335914 4.756031 6.661275 13.759930 5.457778 31 C 4.413723 4.287572 5.338181 12.519258 4.809561 32 H 2.093536 2.144024 6.855706 10.843439 1.077154 33 H 3.225135 2.145373 6.092412 12.481185 3.138843 34 H 3.450933 5.364177 1.995170 8.158932 4.689766 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317957 8.950322 3.339809 7.701482 8.554805 37 H 7.529101 9.441228 4.069136 5.620882 8.761747 38 H 8.758695 10.837794 5.823073 3.479429 9.931139 39 H 7.113823 9.371682 4.865504 3.484928 8.241183 40 H 5.540816 7.723253 2.495557 5.635666 6.799143 41 H 3.976289 4.878663 4.934906 10.782836 4.541107 42 H 6.520395 5.769588 8.253938 14.945238 6.396465 43 H 6.091416 5.237918 7.413481 14.645943 6.122054 44 H 3.279005 3.905812 3.767056 10.645559 4.105402 45 H 2.599794 4.192899 2.687524 8.939261 3.800783 46 H 5.620794 7.057152 2.928839 9.535604 6.701923 47 H 6.657604 7.844540 3.443104 10.479350 7.722727 48 H 5.898800 6.796931 4.135810 11.232173 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059632 4.642820 4.775275 3.903996 4.685479 18 C 6.701333 4.261537 4.243359 3.657515 4.328797 19 C 10.728994 8.843301 8.894510 8.885683 9.193774 20 C 7.539330 5.241585 5.256565 4.914255 5.440701 21 C 8.503615 6.289251 6.503707 6.129127 6.732221 22 C 9.460515 7.365744 7.566231 7.320384 7.834971 23 C 9.560188 7.552857 7.595951 7.511333 7.870760 24 C 8.714056 6.707599 6.562477 6.562979 6.804663 25 C 7.670188 5.508685 5.308915 5.204923 5.503902 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569936 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404095 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571109 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929052 5.585201 5.825824 4.937391 5.690512 37 H 8.659592 6.449458 6.798039 6.300344 7.019206 38 H 10.274769 8.229358 8.528023 8.252155 8.814281 39 H 9.033126 7.165584 6.900375 7.033041 7.137521 40 H 7.147306 5.020255 4.586424 4.572749 4.724577 41 H 4.480691 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699387 9.051040 31 C 4.495733 6.774632 6.558645 11.440328 7.717163 32 H 7.043092 8.465483 7.693700 10.053684 7.990197 33 H 5.483048 7.204110 7.028731 11.452373 8.019253 34 H 2.498465 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055453 4.635703 2.665087 3.396883 39 H 6.158813 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568339 9.808873 44 H 3.049301 4.665485 4.602089 9.545816 5.747071 45 H 2.623372 3.921541 3.446822 7.860634 4.308939 46 H 2.745621 4.789293 4.146992 8.477251 5.020538 47 H 2.700052 4.528905 4.396531 9.376479 5.559687 48 H 3.427317 5.715040 5.377687 10.154599 6.478358 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055096 9.015265 7.911967 6.700160 27 C 8.711416 9.628435 9.393110 8.173887 7.079441 28 C 10.088298 11.010347 10.757911 9.520396 8.445697 29 C 10.817758 11.836885 11.713371 10.535977 9.383833 30 C 10.270427 11.383239 11.420370 10.341304 9.107805 31 C 8.912951 10.044796 10.136570 9.106831 7.846112 32 H 8.879324 9.442935 9.191027 8.330430 7.694281 33 H 8.969992 10.022675 10.224544 9.403433 8.276902 34 H 5.160745 6.037923 5.861530 4.729845 3.552050 35 H 6.797326 8.060483 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101417 8.733038 7.457226 6.460446 42 H 11.892836 12.903427 12.754390 11.557539 10.424639 43 H 10.976480 12.139621 12.262294 11.233662 9.970255 44 H 6.692574 7.867229 8.214285 7.467618 6.220829 45 H 5.283426 6.336362 6.570613 5.817252 4.652523 46 H 6.374902 7.348610 7.216846 6.058109 4.837733 47 H 6.758739 7.900336 8.039844 7.068833 5.767795 48 H 7.786844 8.873839 8.856169 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176863 5.176483 5.772245 6.334917 6.329217 33 H 3.348079 4.237510 4.660449 4.382058 3.515015 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235668 8.262803 9.533170 9.935399 9.105491 37 H 8.309222 9.146099 10.504747 11.118314 10.448014 38 H 10.029810 10.650165 12.032741 12.826654 12.324536 39 H 8.139326 8.219539 9.518581 10.628899 10.574001 40 H 5.883818 6.142773 7.490297 8.483731 8.304195 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902225 4.150439 0.000000 34 H 4.417800 5.331267 5.207680 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756328 9.310278 8.046202 5.279224 5.197183 37 H 9.072864 9.301188 9.026154 5.700327 6.817860 38 H 10.971867 10.242485 10.818329 7.063393 8.931858 39 H 9.411370 8.364190 9.786883 4.994569 8.045869 40 H 7.099417 7.196742 7.761631 2.741975 5.591225 41 H 3.357700 5.078577 4.931265 3.150424 4.414838 42 H 3.376614 7.024981 5.155089 6.903201 5.941829 43 H 2.128704 7.013683 3.759004 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665052 3.718580 2.379849 3.252111 46 H 4.351665 7.432436 6.365631 2.576277 3.053653 47 H 4.501211 8.585663 6.689818 3.866922 2.513064 48 H 3.200021 7.616006 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279478 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941991 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843066 10.147173 7.398569 5.472355 42 H 10.990458 12.196728 13.897868 11.612044 9.505216 43 H 9.597242 11.068618 13.046743 11.520542 9.212937 44 H 5.528240 6.684857 8.665975 8.017225 5.814973 45 H 4.820994 5.454486 7.177323 6.353722 4.313719 46 H 5.806222 6.818425 8.372636 6.278725 3.955077 47 H 5.431135 6.955509 8.830813 7.476246 5.102178 48 H 6.719079 8.079681 9.865093 7.988510 5.618480 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245678008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847407247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2410 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 495. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001168 -0.000000232 2 9 0.000001222 0.000001539 0.000000534 3 9 0.000000528 0.000000457 0.000000258 4 8 -0.000000056 -0.000000146 -0.000000020 5 7 0.000001314 -0.000000254 0.000000713 6 7 0.000001161 -0.000000883 0.000000692 7 7 0.000002107 -0.000000518 0.000001169 8 7 -0.000000597 0.000000123 -0.000000295 9 7 -0.000002357 -0.000003050 -0.000000998 10 6 0.000001643 -0.000001107 0.000000991 11 6 0.000001819 0.000000004 0.000000990 12 6 0.000000818 0.000000187 0.000000425 13 6 0.000000340 0.000000411 0.000000152 14 6 -0.000000052 0.000000981 -0.000000129 15 6 -0.000000566 0.000001201 -0.000000416 16 6 -0.000000264 0.000000695 -0.000000211 17 6 -0.000000624 0.000000490 -0.000000380 18 6 -0.000000771 -0.000000012 -0.000000454 19 6 -0.000001901 -0.000002670 -0.000000722 20 6 -0.000001119 -0.000000672 -0.000000527 21 6 -0.000001212 -0.000000888 -0.000000593 22 6 -0.000001614 -0.000001467 -0.000000645 23 6 -0.000001783 -0.000001889 -0.000000803 24 6 -0.000001620 -0.000001696 -0.000000829 25 6 -0.000001364 -0.000001067 -0.000000629 26 6 0.000000629 0.000000703 0.000000283 27 6 0.000000466 0.000000441 0.000000174 28 6 0.000000715 0.000000718 0.000000316 29 6 0.000001149 0.000001260 0.000000501 30 6 0.000001322 0.000001549 0.000000537 31 6 0.000001033 0.000001275 0.000000447 32 1 0.000001727 -0.000001579 0.000001063 33 1 0.000001992 0.000000509 0.000001030 34 1 -0.000000291 -0.000000276 -0.000000128 35 1 0.000000245 0.000001439 0.000000002 36 1 -0.000000740 0.000000537 -0.000000450 37 1 -0.000001015 -0.000000598 -0.000000492 38 1 -0.000001578 -0.000001689 -0.000000672 39 1 -0.000001791 -0.000002035 -0.000000788 40 1 -0.000001255 -0.000000922 -0.000000585 41 1 0.000000109 0.000000019 0.000000059 42 1 0.000001334 0.000001468 0.000000586 43 1 0.000001649 0.000001965 0.000000710 44 1 0.000001054 0.000000632 0.000000510 45 1 0.000000599 -0.000000124 0.000000333 46 1 -0.000000873 0.000000758 -0.000000534 47 1 -0.000000854 0.000001580 -0.000000595 48 1 -0.000000399 0.000001434 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000028 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 7.73D-12 DEPred=-4.18D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.75174670D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 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0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 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0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.315378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900809 8.090824 6.694004 2 9 0 -1.723563 11.016856 3.033713 3 9 0 2.311072 9.211220 -0.086317 4 8 0 1.182465 8.320940 4.470124 5 7 0 1.081545 11.278812 4.989411 6 7 0 2.355169 11.067781 5.378230 7 7 0 2.183470 13.004696 4.225260 8 7 0 -0.474357 7.323296 6.509529 9 7 0 3.564430 4.011048 12.041793 10 6 0 2.971862 12.129504 4.897501 11 6 0 1.001237 12.430683 4.301024 12 6 0 0.044788 10.309813 5.235369 13 6 0 0.064244 9.133168 4.230339 14 6 0 -1.252296 8.309448 4.388236 15 6 0 -1.246146 7.079337 3.480126 16 6 0 -1.420547 7.885670 5.816485 17 6 0 -2.169517 7.368985 8.064568 18 6 0 -0.874062 7.026970 7.792589 19 6 0 2.813726 4.524094 11.323219 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191080 6.311940 10.084730 22 6 0 0.701808 5.700173 10.942720 23 6 0 1.886973 5.155140 10.439310 24 6 0 2.163004 5.231931 9.071965 25 6 0 1.260690 5.843367 8.221584 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216687 9.193188 1.984996 28 6 0 1.305858 9.653686 0.684409 29 6 0 0.399075 10.549151 0.148837 30 6 0 -0.633363 11.001709 0.958263 31 6 0 -0.719152 10.539126 2.255747 32 1 0 4.028222 12.281023 5.043812 33 1 0 0.073649 12.798910 3.895209 34 1 0 1.028591 7.882510 5.322462 35 1 0 -2.084133 8.959732 4.117385 36 1 0 -2.727631 7.220836 8.972572 37 1 0 -1.093689 6.747396 10.489816 38 1 0 0.493865 5.647027 12.001422 39 1 0 3.079505 4.811026 8.684768 40 1 0 1.467181 5.898175 7.163162 41 1 0 1.944548 8.498192 2.371675 42 1 0 0.505965 10.884649 -0.871747 43 1 0 -1.366768 11.708214 0.598881 44 1 0 -0.910039 10.827566 5.197712 45 1 0 0.190148 9.913110 6.237514 46 1 0 -0.388035 6.452610 3.714413 47 1 0 -2.155328 6.497333 3.620377 48 1 0 -1.183280 7.378039 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831698 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378480 3.429578 5.616911 3.004805 0.000000 6 N 6.182139 4.704829 5.771485 3.121704 1.348271 7 N 7.489374 4.542709 5.744253 4.795784 2.185598 8 N 2.551627 5.223428 7.404597 2.810609 4.514166 9 N 9.329669 12.577350 13.255329 9.032114 10.426946 10 C 7.350280 5.172882 5.813043 4.229628 2.074951 11 C 6.307669 3.321072 5.597264 4.117211 1.344296 12 C 3.965863 2.911059 5.887554 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790718 2.436164 3.824310 15 C 3.753669 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942453 18 C 2.538971 6.267994 8.774576 4.116119 5.455306 19 C 8.173561 11.465552 12.345012 8.002622 9.420393 20 C 3.976234 7.543406 9.508927 4.793168 6.229236 21 C 4.690851 8.614034 10.868155 6.119355 7.228531 22 C 6.061819 9.833714 11.685754 6.999567 8.167454 23 C 6.750438 10.111309 11.288068 6.793365 8.237079 24 C 6.282529 9.221239 9.986531 5.628532 7.375742 25 C 4.970175 7.911054 9.025905 4.496436 6.326381 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351671 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068765 1.341734 4.015355 4.606994 29 C 7.731224 3.612043 2.345440 4.924647 4.942604 30 C 6.820065 2.344409 3.600930 4.776706 4.389515 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263919 6.222672 6.220170 4.910164 3.112923 33 H 6.232714 2.673549 5.807764 4.648894 2.126930 34 H 4.167098 4.757820 5.715341 0.970761 3.413004 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119548 10.555265 6.063919 6.844163 37 H 4.413464 8.615016 11.380572 6.625225 7.451163 38 H 6.757562 10.685124 12.732602 8.021498 9.012806 39 H 7.105235 9.670379 9.842974 5.803575 7.712313 40 H 4.909904 7.309864 8.015196 3.633636 5.815941 41 H 6.505841 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902527 43 H 7.251850 2.556107 4.497887 5.740971 5.045332 44 H 3.700244 2.319600 6.396022 3.345315 2.052662 45 H 3.617060 3.891644 6.706848 2.577473 2.053653 46 H 4.227971 4.804096 5.416702 2.555039 5.203605 47 H 3.541488 4.577848 6.407300 3.897239 5.934151 48 H 4.647006 3.727065 4.682897 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675345 0.000000 9 N 9.780739 11.995454 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830575 0.000000 11 C 2.202501 1.316399 5.756759 11.720909 2.080831 12 C 2.435731 3.585620 3.288203 9.919159 3.463119 13 C 3.210720 4.413601 2.959803 9.975280 4.228164 14 C 4.647828 5.820344 2.465273 10.012693 5.718015 15 C 5.699120 6.886754 3.135675 10.288740 6.730879 16 C 4.957210 6.459516 1.300712 8.866631 6.176400 17 C 6.431975 8.090118 2.300827 7.744172 7.689385 18 C 5.708347 7.603127 1.376160 6.844832 7.014878 19 C 8.852853 11.076951 6.466733 1.158931 9.957767 20 C 6.183376 8.269082 2.455417 5.378752 7.478785 21 C 7.159089 9.206783 3.726278 4.819549 8.411634 22 C 7.906223 10.033725 4.865293 3.500815 9.112305 23 C 7.796991 10.015880 5.071485 2.586650 8.973872 24 C 6.909251 9.160067 4.230314 3.503488 8.102895 25 C 6.047896 8.252682 2.851616 4.822717 7.313901 26 C 3.660000 4.168028 4.416992 11.331577 4.287125 27 C 4.040332 4.525599 5.179529 11.554463 4.492802 28 C 5.013250 4.953494 6.521648 12.881408 5.162886 29 C 5.607303 5.082420 7.185223 13.935877 5.627305 30 C 5.335897 4.756025 6.661273 13.759921 5.457762 31 C 4.413710 4.287567 5.338178 12.519247 4.809548 32 H 2.093536 2.144024 6.855698 10.843399 1.077154 33 H 3.225135 2.145373 6.092399 12.481141 3.138843 34 H 3.450924 5.364176 1.995169 8.158928 4.689760 35 H 5.073560 5.880969 3.315367 10.917508 6.018232 36 H 7.318001 8.950358 3.339809 7.701485 8.554849 37 H 7.529187 9.441304 4.069142 5.620881 8.761836 38 H 8.758750 10.837838 5.823077 3.479429 9.931197 39 H 7.113708 9.371570 4.865501 3.484929 8.241062 40 H 5.540699 7.723146 2.495551 5.635666 6.799026 41 H 3.976276 4.878672 4.934908 10.782841 4.541101 42 H 6.520377 5.769584 8.253938 14.945237 6.396447 43 H 6.091400 5.237908 7.413479 14.645932 6.122037 44 H 3.279006 3.905810 3.767040 10.645526 4.105402 45 H 2.599798 4.192898 2.687507 8.939226 3.800785 46 H 5.620789 7.057154 2.928859 9.535641 6.701920 47 H 6.657600 7.844541 3.443120 10.479383 7.722724 48 H 5.898793 6.796932 4.135823 11.232202 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059655 4.642842 4.775285 3.903996 4.685469 18 C 6.701335 4.261539 4.243361 3.657517 4.328802 19 C 10.728956 8.843273 8.894502 8.885687 9.193799 20 C 7.539319 5.241575 5.256563 4.914258 5.440714 21 C 8.503640 6.289271 6.503723 6.129132 6.732225 22 C 9.460526 7.365752 7.566241 7.320389 7.834981 23 C 9.560158 7.552834 7.595944 7.511336 7.870783 24 C 8.713989 6.707547 6.562453 6.562980 6.804696 25 C 7.670127 5.508633 5.308890 5.204922 5.503933 26 C 3.274633 2.526941 1.516902 2.515737 3.005705 27 C 3.986449 3.631132 2.524537 3.557026 3.573419 28 C 4.569946 4.767812 3.792909 4.697814 4.577775 29 C 4.598197 5.104470 4.333103 5.071075 5.083685 30 C 3.985966 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639809 7.571104 33 H 1.077356 2.827095 3.681041 4.707066 5.884528 34 H 4.661541 2.620544 1.920115 2.501499 3.035411 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585228 5.825835 4.937390 5.690499 37 H 8.659655 6.449508 6.798071 6.300352 7.019201 38 H 10.274802 8.229381 8.528041 8.252162 8.814287 39 H 9.033028 7.165509 6.900337 7.033040 7.137562 40 H 7.147210 5.020173 4.586378 4.572747 4.724621 41 H 4.480704 3.884816 2.719075 3.784436 3.663652 42 H 5.421537 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676125 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277345 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908980 8.511967 12.922797 9.527379 30 C 5.825090 8.127485 7.909772 12.699379 9.051039 31 C 4.495735 6.774640 6.558647 11.440318 7.717160 32 H 7.043098 8.465521 7.693714 10.053651 7.990197 33 H 5.483051 7.204126 7.028728 11.452333 8.019238 34 H 2.498468 4.243907 3.233198 7.104559 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.940999 42 H 7.578771 9.968742 9.584199 13.946312 10.596234 43 H 6.468240 8.672359 8.596874 13.568329 9.808871 44 H 3.049303 4.665504 4.602088 9.545786 5.747058 45 H 2.623379 3.921571 3.446826 7.860601 4.308928 46 H 2.745623 4.789287 4.147002 8.477285 5.020559 47 H 2.700050 4.528886 4.396533 9.376510 5.559701 48 H 3.427317 5.715031 5.377692 10.154626 6.478372 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055107 9.015261 7.911947 6.700139 27 C 8.711434 9.628451 9.393111 8.173873 7.079426 28 C 10.088316 11.010362 10.757913 9.520384 8.445684 29 C 10.817773 11.836898 11.713370 10.535962 9.383818 30 C 10.270440 11.383248 11.420364 10.341284 9.107786 31 C 8.912964 10.044804 10.136562 9.106809 7.846091 32 H 8.879375 9.442972 9.191003 8.330350 7.694210 33 H 8.970007 10.022677 10.224511 9.403370 8.276845 34 H 5.160764 6.037937 5.861528 4.729824 3.552026 35 H 6.797328 8.060484 8.379221 7.515487 6.143617 36 H 2.914974 4.237328 5.264312 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733044 7.457216 6.460433 42 H 11.892852 12.903440 12.754390 11.557526 10.424625 43 H 10.976491 12.139628 12.262286 11.233641 9.970235 44 H 6.692587 7.867231 8.214259 7.467567 6.220781 45 H 5.283449 6.336371 6.570585 5.817191 4.652462 46 H 6.374912 7.348628 7.216878 6.058153 4.837775 47 H 6.758735 7.900341 8.039871 7.068878 5.767838 48 H 7.786850 8.873852 8.856193 7.736208 6.466025 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176850 5.176467 5.772223 6.334893 6.329197 33 H 3.348096 4.237532 4.660473 4.382079 3.515031 34 H 3.182844 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235676 8.262809 9.533175 9.935405 9.105498 37 H 8.309252 9.146130 10.504777 11.118343 10.448042 38 H 10.029829 10.650188 12.032765 12.826675 12.324554 39 H 8.139293 8.219512 9.518557 10.628872 10.573969 40 H 5.883780 6.142740 7.490269 8.483702 8.304163 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616183 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774519 0.000000 33 H 2.902239 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756337 9.310327 8.046222 5.279234 5.197181 37 H 9.072892 9.301288 9.026203 5.700360 6.817866 38 H 10.971883 10.242554 10.818350 7.063415 8.931861 39 H 9.411336 8.364059 9.786794 4.994534 8.045863 40 H 7.099380 7.196619 7.761546 2.741920 5.591219 41 H 3.357700 5.078565 4.931287 3.150426 4.414838 42 H 3.376614 7.024955 5.155110 6.903202 5.941830 43 H 2.128704 7.013661 3.759015 6.533450 4.522017 44 H 2.962227 5.150014 2.559366 3.528060 2.456503 45 H 4.131972 4.665056 3.718576 2.379841 3.252112 46 H 4.351662 7.432430 6.365639 2.576288 3.053653 47 H 4.501212 8.585658 6.689824 3.866930 2.513065 48 H 3.200019 7.615998 5.753007 3.671874 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843098 10.147199 7.398545 5.472323 42 H 10.990463 12.196756 13.897889 11.612019 9.505190 43 H 9.597250 11.068644 13.046758 11.520509 9.212905 44 H 5.528265 6.684900 8.665991 8.017156 5.814901 45 H 4.821028 5.454544 7.177349 6.353637 4.313623 46 H 5.806213 6.818425 8.372648 6.278778 3.955135 47 H 5.431111 6.955486 8.830807 7.476307 5.102243 48 H 6.719066 8.079679 9.865100 7.988550 5.618520 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380576 6.440115 6.187555 4.648968 4.321504 47 H 4.729871 6.819839 6.074912 4.773851 4.900837 48 H 3.322965 5.107477 4.707066 4.427743 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246041071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847770336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000016 0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2542 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2410 1386. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 0.000001162 -0.000000252 2 9 0.000001246 0.000001517 0.000000523 3 9 0.000000527 0.000000456 0.000000251 4 8 0.000000021 -0.000000132 0.000000031 5 7 0.000001041 -0.000000197 0.000000798 6 7 0.000001228 -0.000000963 0.000000588 7 7 0.000002142 -0.000000686 0.000001077 8 7 -0.000000569 0.000000054 -0.000000391 9 7 -0.000002340 -0.000003051 -0.000000996 10 6 0.000001672 -0.000000810 0.000001098 11 6 0.000001855 -0.000000105 0.000000988 12 6 0.000000875 0.000000223 0.000000397 13 6 0.000000229 0.000000483 0.000000147 14 6 0.000000042 0.000001019 -0.000000105 15 6 -0.000000615 0.000001187 -0.000000401 16 6 -0.000000485 0.000000771 -0.000000220 17 6 -0.000000650 0.000000565 -0.000000373 18 6 -0.000000773 -0.000000038 -0.000000389 19 6 -0.000002082 -0.000002596 -0.000000876 20 6 -0.000001097 -0.000000676 -0.000000502 21 6 -0.000001175 -0.000000889 -0.000000553 22 6 -0.000001513 -0.000001480 -0.000000709 23 6 -0.000001714 -0.000001917 -0.000000728 24 6 -0.000001706 -0.000001696 -0.000000755 25 6 -0.000001289 -0.000001147 -0.000000607 26 6 0.000000647 0.000000693 0.000000206 27 6 0.000000417 0.000000424 0.000000284 28 6 0.000000726 0.000000750 0.000000232 29 6 0.000001150 0.000001257 0.000000498 30 6 0.000001278 0.000001522 0.000000654 31 6 0.000001050 0.000001299 0.000000401 32 1 0.000001734 -0.000001593 0.000001079 33 1 0.000002041 0.000000519 0.000001033 34 1 -0.000000283 -0.000000309 -0.000000156 35 1 0.000000246 0.000001410 0.000000011 36 1 -0.000000727 0.000000516 -0.000000436 37 1 -0.000001010 -0.000000549 -0.000000487 38 1 -0.000001568 -0.000001661 -0.000000681 39 1 -0.000001813 -0.000002058 -0.000000790 40 1 -0.000001271 -0.000000945 -0.000000602 41 1 0.000000120 0.000000034 0.000000084 42 1 0.000001347 0.000001465 0.000000575 43 1 0.000001648 0.000001959 0.000000707 44 1 0.000001072 0.000000624 0.000000512 45 1 0.000000606 -0.000000157 0.000000326 46 1 -0.000000868 0.000000754 -0.000000543 47 1 -0.000000836 0.000001586 -0.000000597 48 1 -0.000000376 0.000001408 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000039 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -4.05D-11 DEPred=-1.32D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.76314225D-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= 1.67554875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94021 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00001 -0.00001 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00001 0.00001 -3.11531 D5 1.20134 0.00000 0.00000 0.00002 0.00002 1.20136 D6 -0.89673 0.00000 0.00000 0.00002 0.00002 -0.89671 D7 -2.97704 0.00000 0.00000 0.00002 0.00002 -2.97701 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37885 -0.00000 0.00000 -0.00002 -0.00002 -1.37887 D15 2.76645 -0.00000 0.00000 -0.00002 -0.00002 2.76643 D16 0.71756 -0.00000 0.00000 -0.00002 -0.00002 0.71754 D17 1.67710 -0.00000 0.00000 -0.00002 -0.00002 1.67707 D18 -0.46079 -0.00000 0.00000 -0.00002 -0.00002 -0.46081 D19 -2.50967 -0.00000 0.00000 -0.00003 -0.00003 -2.50970 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 -0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 0.00000 0.00000 -0.00000 -0.00000 -3.13556 D24 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D25 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 -3.14092 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.943477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090882 6.694024 2 9 0 -1.723584 11.016831 3.033686 3 9 0 2.311106 9.211233 -0.086296 4 8 0 1.182477 8.320974 4.470144 5 7 0 1.081509 11.278842 4.989415 6 7 0 2.355128 11.067839 5.378272 7 7 0 2.183429 13.004725 4.225254 8 7 0 -0.474353 7.323284 6.509525 9 7 0 3.564405 4.010960 12.041762 10 6 0 2.971817 12.129561 4.897537 11 6 0 1.001203 12.430696 4.300999 12 6 0 0.044761 10.309832 5.235364 13 6 0 0.064245 9.133181 4.230343 14 6 0 -1.252284 8.309441 4.388235 15 6 0 -1.246106 7.079320 3.480138 16 6 0 -1.420538 7.885676 5.816487 17 6 0 -2.169490 7.369041 8.064588 18 6 0 -0.874049 7.026986 7.792594 19 6 0 2.813708 4.524024 11.323195 20 6 0 0.071484 6.388577 8.713488 21 6 0 -0.191030 6.312009 10.084740 22 6 0 0.701850 5.700220 10.942723 23 6 0 1.886963 5.155095 10.439294 24 6 0 2.162953 5.231816 9.071936 25 6 0 1.260648 5.843274 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193201 1.985009 28 6 0 1.305878 9.653689 0.684418 29 6 0 0.399085 10.549135 0.148831 30 6 0 -0.633367 11.001683 0.958246 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028170 12.281099 5.043873 33 1 0 0.073621 12.798901 3.895152 34 1 0 1.028597 7.882532 5.322474 35 1 0 -2.084129 8.959710 4.117370 36 1 0 -2.727595 7.220912 8.972600 37 1 0 -1.093597 6.747540 10.489839 38 1 0 0.493941 5.647130 12.001435 39 1 0 3.079415 4.810838 8.684724 40 1 0 1.467104 5.898028 7.163131 41 1 0 1.944575 8.498221 2.371700 42 1 0 0.505977 10.884626 -0.871755 43 1 0 -1.366781 11.708173 0.598851 44 1 0 -0.910072 10.827573 5.197693 45 1 0 0.190115 9.913137 6.237514 46 1 0 -0.387989 6.452608 3.714444 47 1 0 -2.155281 6.497306 3.620384 48 1 0 -1.183229 7.378012 2.435294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378422 3.429587 5.616917 3.004800 0.000000 6 N 6.182075 4.704845 5.771519 3.121710 1.348271 7 N 7.489317 4.542720 5.744245 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514187 9 N 9.329667 12.577379 13.255315 9.032120 10.427007 10 C 7.350218 5.172899 5.813069 4.229626 2.074952 11 C 6.307617 3.321078 5.597245 4.117194 1.344296 12 C 3.965810 2.911061 5.887555 2.415681 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790717 2.436166 3.824311 15 C 3.753701 3.991402 5.469758 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230182 9.481894 5.006185 5.942410 18 C 2.538971 6.267995 8.774569 4.116112 5.455300 19 C 8.173560 11.465578 12.345000 8.002627 9.420448 20 C 3.976234 7.543417 9.508917 4.793165 6.229251 21 C 4.690852 8.614025 10.868126 6.119326 7.228494 22 C 6.061820 9.833714 11.685726 6.999545 8.167438 23 C 6.750436 10.111331 11.288056 6.793367 8.237125 24 C 6.282526 9.221281 9.986537 5.628563 7.375841 25 C 4.970172 7.911092 9.025914 4.496470 6.326474 26 C 5.198961 2.365698 3.614112 2.345787 2.878115 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500247 4.068766 1.341734 4.015355 4.607001 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820050 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263854 6.222692 6.220211 4.910165 3.112924 33 H 6.232671 2.673544 5.807721 4.648872 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413013 35 H 2.839178 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063902 6.844110 37 H 4.413467 8.614983 11.380529 6.625175 7.451071 38 H 6.757564 10.685112 12.732564 8.021463 9.012761 39 H 7.105232 9.670437 9.842996 5.803629 7.712458 40 H 4.909898 7.309920 8.015226 3.633711 5.816088 41 H 6.505835 4.498556 2.585436 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902538 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700190 2.319600 6.396021 3.345315 2.052662 45 H 3.616995 3.891644 6.706851 2.577472 2.053652 46 H 4.227998 4.804100 5.416710 2.555041 5.203606 47 H 3.541542 4.577847 6.407300 3.897241 5.934151 48 H 4.647037 3.727071 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827772 6.675363 0.000000 9 N 9.780797 11.995528 7.608463 0.000000 10 C 1.318584 1.356256 6.129836 10.830641 0.000000 11 C 2.202500 1.316399 5.756779 11.720980 2.080831 12 C 2.435732 3.585620 3.288226 9.919210 3.463119 13 C 3.210730 4.413595 2.959812 9.975296 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135650 10.288695 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431918 8.090076 2.300827 7.744171 7.689330 18 C 5.708329 7.603121 1.376160 6.844831 7.014863 19 C 8.852904 11.077016 6.466732 1.158931 9.957824 20 C 6.183380 8.269097 2.455416 5.378751 7.478791 21 C 7.159028 9.206741 3.726274 4.819549 8.411575 22 C 7.906186 10.033706 4.865289 3.500815 9.112269 23 C 7.797030 10.015931 5.071484 2.586650 8.973916 24 C 6.909360 9.160178 4.230316 3.503487 8.103009 25 C 6.047997 8.252780 2.851619 4.822716 7.314004 26 C 3.660022 4.168025 4.416996 11.331588 4.287141 27 C 4.040359 4.525590 5.179527 11.554462 4.492821 28 C 5.013283 4.953489 6.521646 12.881404 5.162912 29 C 5.607335 5.082424 7.185223 13.935881 5.627335 30 C 5.335926 4.756034 6.661276 13.759935 5.457790 31 C 4.413733 4.287574 5.338184 12.519266 4.809570 32 H 2.093536 2.144024 6.855711 10.843464 1.077154 33 H 3.225135 2.145373 6.092421 12.481215 3.138842 34 H 3.450939 5.364177 1.995170 8.158935 4.689769 35 H 5.073567 5.880973 3.315369 10.917511 6.018239 36 H 7.317931 8.950304 3.339809 7.701481 8.554780 37 H 7.529064 9.441202 4.069134 5.620882 8.761712 38 H 8.758676 10.837784 5.823072 3.479429 9.931121 39 H 7.113879 9.371736 4.865505 3.484928 8.241242 40 H 5.540871 7.723301 2.495558 5.635667 6.799197 41 H 3.976300 4.878657 4.934904 10.782831 4.541113 42 H 6.520410 5.769590 8.253937 14.945239 6.396479 43 H 6.091428 5.237923 7.413483 14.645951 6.122066 44 H 3.279004 3.905814 3.767067 10.645582 4.105402 45 H 2.599791 4.192900 2.687535 8.939285 3.800782 46 H 5.620798 7.057149 2.928825 9.535580 6.701925 47 H 6.657607 7.844538 3.443093 10.479328 7.722729 48 H 5.898805 6.796929 4.135801 11.232154 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697931 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059621 4.642808 4.775270 3.903996 4.685484 18 C 6.701334 4.261539 4.243358 3.657514 4.328792 19 C 10.729020 8.843320 8.894516 8.885681 9.193757 20 C 7.539340 5.241593 5.256567 4.914254 5.440691 21 C 8.503612 6.289247 6.503703 6.129124 6.732215 22 C 9.460519 7.365747 7.566228 7.320382 7.834962 23 C 9.560210 7.552874 7.595956 7.511331 7.870744 24 C 8.714091 6.707627 6.562488 6.562978 6.804642 25 C 7.670219 5.508711 5.308927 5.204921 5.503883 26 C 3.274620 2.526942 1.516902 2.515737 3.005707 27 C 3.986430 3.631133 2.524537 3.557026 3.573421 28 C 4.569929 4.767814 3.792909 4.697814 4.577777 29 C 4.598187 5.104472 4.333103 5.071074 5.083687 30 C 3.985962 4.385460 3.832046 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126785 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707059 5.884515 34 H 4.661541 2.620555 1.920117 2.501494 3.035395 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585187 5.825817 4.937392 5.690518 37 H 8.659572 6.449441 6.798028 6.300341 7.019206 38 H 10.274765 8.229354 8.528017 8.252153 8.814275 39 H 9.033175 7.165622 6.900392 7.033040 7.137496 40 H 7.147350 5.020294 4.586444 4.572749 4.724552 41 H 4.480681 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151423 5.412401 6.114781 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453682 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727866 10.277355 6.743692 27 C 4.831655 7.194105 6.541543 10.561882 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909770 12.699392 9.051041 31 C 4.495732 6.774628 6.558645 11.440335 7.717165 32 H 7.043088 8.465461 7.693693 10.053706 7.990197 33 H 5.483048 7.204104 7.028736 11.452401 8.019266 34 H 2.498463 4.243892 3.233189 7.104565 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755352 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468237 8.672348 8.596873 13.568346 9.808875 44 H 3.049301 4.665475 4.602093 9.545838 5.747082 45 H 2.623369 3.921525 3.446822 7.860657 4.308949 46 H 2.745620 4.789295 4.146984 8.477227 5.020523 47 H 2.700053 4.528915 4.396527 9.376459 5.559677 48 H 3.427317 5.715044 5.377682 10.154581 6.478348 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015268 7.911975 6.700168 27 C 8.711408 9.628428 9.393108 8.173891 7.079445 28 C 10.088291 11.010340 10.757909 9.520399 8.445700 29 C 10.817752 11.836881 11.713372 10.535982 9.383838 30 C 10.270424 11.383238 11.420374 10.341312 9.107812 31 C 8.912949 10.044795 10.136575 9.106841 7.846122 32 H 8.879303 9.442923 9.191043 8.330469 7.694315 33 H 8.969995 10.022684 10.224568 9.403466 8.276932 34 H 5.160737 6.037917 5.861531 4.729854 3.552060 35 H 6.797326 8.060483 8.379224 7.515492 6.143622 36 H 2.914983 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733034 7.457228 6.460448 42 H 11.892831 12.903422 12.754390 11.557543 10.424643 43 H 10.976478 12.139622 12.262300 11.233672 9.970263 44 H 6.692575 7.867236 8.214304 7.467646 6.220856 45 H 5.283421 6.336366 6.570633 5.817285 4.652555 46 H 6.374891 7.348596 7.216825 6.058082 4.837707 47 H 6.758736 7.900329 8.039826 7.068806 5.767770 48 H 7.786837 8.873830 8.856153 7.736155 6.465976 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176872 5.176495 5.772261 6.334935 6.329232 33 H 3.348066 4.237494 4.660432 4.382042 3.515002 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874311 4.943878 4.031679 36 H 7.235663 8.262799 9.533166 9.935396 9.105487 37 H 8.309211 9.146086 10.504735 11.118304 10.448006 38 H 10.029803 10.650155 12.032732 12.826647 12.324532 39 H 8.139340 8.219549 9.518589 10.628908 10.574014 40 H 5.883833 6.142785 7.490307 8.483741 8.304208 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487678 5.324559 47 H 3.997924 4.616556 5.528315 5.915555 5.449093 48 H 2.664475 3.042590 3.799991 4.217541 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902214 4.150439 0.000000 34 H 4.417800 5.331271 5.207678 0.000000 35 H 2.797023 7.017851 4.409609 3.507370 0.000000 36 H 7.756323 9.310250 8.046194 5.279217 5.197184 37 H 9.072856 9.301146 9.026144 5.700313 6.817860 38 H 10.971864 10.242460 10.818333 7.063384 8.931859 39 H 9.411386 8.364253 9.786927 4.994585 8.045871 40 H 7.099432 7.196798 7.761670 2.741999 5.591226 41 H 3.357700 5.078587 4.931249 3.150422 4.414837 42 H 3.376613 7.025000 5.155073 6.903200 5.941828 43 H 2.128704 7.013698 3.758994 6.533451 4.522014 44 H 2.962227 5.150014 2.559375 3.528069 2.456505 45 H 4.131973 4.665050 3.718584 2.379854 3.252109 46 H 4.351667 7.432439 6.365624 2.576268 3.053654 47 H 4.501211 8.585665 6.689813 3.866916 2.513064 48 H 3.200023 7.616011 5.752990 3.671855 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843051 10.147160 7.398576 5.472366 42 H 10.990455 12.196718 13.897861 11.612053 9.505225 43 H 9.597239 11.068611 13.046741 11.520557 9.212950 44 H 5.528228 6.684845 8.665976 8.017262 5.815008 45 H 4.820975 5.454465 7.177319 6.353766 4.313765 46 H 5.806226 6.818420 8.372623 6.278693 3.955044 47 H 5.431148 6.955516 8.830809 7.476212 5.102143 48 H 6.719086 8.079679 9.865085 7.988484 5.618456 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648970 4.321498 47 H 4.729872 6.819838 6.074910 4.773852 4.900831 48 H 3.322961 5.107478 4.707070 4.427746 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244577671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846306891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 0.000025 -0.000028 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2354. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2260 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2354. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1272 226. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 0.000001155 -0.000000211 2 9 0.000001253 0.000001528 0.000000497 3 9 0.000000571 0.000000450 0.000000235 4 8 -0.000000149 -0.000000141 -0.000000071 5 7 0.000001582 -0.000000275 0.000000600 6 7 0.000001021 -0.000000828 0.000000849 7 7 0.000002053 -0.000000388 0.000001321 8 7 -0.000000566 0.000000209 -0.000000372 9 7 -0.000002327 -0.000003086 -0.000000953 10 6 0.000001657 -0.000001327 0.000000800 11 6 0.000001820 0.000000078 0.000000991 12 6 0.000000829 0.000000177 0.000000432 13 6 0.000000431 0.000000285 0.000000074 14 6 -0.000000208 0.000000966 -0.000000104 15 6 -0.000000556 0.000001244 -0.000000425 16 6 -0.000000144 0.000000645 -0.000000270 17 6 -0.000000751 0.000000463 -0.000000404 18 6 -0.000000795 0.000000006 -0.000000399 19 6 -0.000002017 -0.000002529 -0.000000855 20 6 -0.000001095 -0.000000695 -0.000000497 21 6 -0.000001246 -0.000000886 -0.000000557 22 6 -0.000001507 -0.000001543 -0.000000633 23 6 -0.000001771 -0.000001932 -0.000000804 24 6 -0.000001539 -0.000001760 -0.000000659 25 6 -0.000001378 -0.000001025 -0.000000659 26 6 0.000000576 0.000000773 0.000000315 27 6 0.000000460 0.000000481 0.000000132 28 6 0.000000746 0.000000643 0.000000442 29 6 0.000001097 0.000001314 0.000000475 30 6 0.000001318 0.000001573 0.000000493 31 6 0.000001033 0.000001210 0.000000543 32 1 0.000001709 -0.000001570 0.000001060 33 1 0.000001948 0.000000486 0.000001031 34 1 -0.000000283 -0.000000258 -0.000000080 35 1 0.000000293 0.000001427 0.000000009 36 1 -0.000000737 0.000000559 -0.000000452 37 1 -0.000001012 -0.000000610 -0.000000504 38 1 -0.000001585 -0.000001679 -0.000000704 39 1 -0.000001833 -0.000002012 -0.000000797 40 1 -0.000001259 -0.000000911 -0.000000610 41 1 0.000000111 0.000000006 0.000000023 42 1 0.000001328 0.000001475 0.000000571 43 1 0.000001661 0.000001961 0.000000703 44 1 0.000001014 0.000000645 0.000000509 45 1 0.000000591 -0.000000088 0.000000367 46 1 -0.000000862 0.000000743 -0.000000525 47 1 -0.000000840 0.000001588 -0.000000603 48 1 -0.000000422 0.000001453 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000050 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.64D-11 DEPred=-2.94D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.21514501D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43891 0.56109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.275212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090848 6.694012 2 9 0 -1.723572 11.016845 3.033702 3 9 0 2.311087 9.211227 -0.086308 4 8 0 1.182470 8.320953 4.470132 5 7 0 1.081529 11.278824 4.989413 6 7 0 2.355152 11.067805 5.378247 7 7 0 2.183452 13.004708 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564420 4.011013 12.041780 10 6 0 2.971842 12.129528 4.897516 11 6 0 1.001221 12.430688 4.301015 12 6 0 0.044777 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246129 7.079329 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169506 7.369009 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813719 4.524066 11.323209 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191057 6.311972 10.084734 22 6 0 0.701828 5.700197 10.942722 23 6 0 1.886969 5.155122 10.439303 24 6 0 2.162981 5.231880 9.071952 25 6 0 1.260671 5.843325 8.221575 26 6 0 0.183186 9.635529 2.803987 27 6 0 1.216695 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684413 29 6 0 0.399080 10.549146 0.148835 30 6 0 -0.633364 11.001699 0.958257 31 6 0 -0.719155 10.539119 2.255742 32 1 0 4.028200 12.281055 5.043838 33 1 0 0.073636 12.798906 3.895187 34 1 0 1.028593 7.882518 5.322467 35 1 0 -2.084131 8.959722 4.117378 36 1 0 -2.727616 7.220868 8.972583 37 1 0 -1.093648 6.747462 10.489826 38 1 0 0.493900 5.647077 12.001428 39 1 0 3.079464 4.810942 8.684749 40 1 0 1.467146 5.898108 7.163148 41 1 0 1.944560 8.498205 2.371686 42 1 0 0.505971 10.884641 -0.871749 43 1 0 -1.366773 11.708198 0.598869 44 1 0 -0.910054 10.827568 5.197704 45 1 0 0.190134 9.913120 6.237514 46 1 0 -0.388015 6.452608 3.714426 47 1 0 -2.155308 6.497321 3.620379 48 1 0 -1.183258 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777815 0.000000 5 N 5.378455 3.429582 5.616913 3.004803 0.000000 6 N 6.182112 4.704835 5.771498 3.121706 1.348271 7 N 7.489349 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514175 9 N 9.329668 12.577361 13.255323 9.032116 10.426970 10 C 7.350253 5.172889 5.813053 4.229628 2.074952 11 C 6.307646 3.321074 5.597256 4.117205 1.344296 12 C 3.965840 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199994 7.108103 2.962738 4.296266 17 C 1.712975 6.230189 9.481898 5.006193 5.942434 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173560 11.465562 12.345007 8.002624 9.420415 20 C 3.976234 7.543410 9.508922 4.793166 6.229241 21 C 4.690851 8.614028 10.868142 6.119341 7.228513 22 C 6.061819 9.833713 11.685741 6.999557 8.167444 23 C 6.750437 10.111317 11.288063 6.793365 8.237097 24 C 6.282527 9.221257 9.986534 5.628545 7.375785 25 C 4.970173 7.911071 9.025910 4.496452 6.326422 26 C 5.198969 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606996 29 C 7.731220 3.612043 2.345440 4.924647 4.942607 30 C 6.820058 2.344409 3.600930 4.776706 4.389519 31 C 5.518318 1.357313 4.053500 3.666055 3.355978 32 H 8.263891 6.222680 6.220186 4.910165 3.112923 33 H 6.232695 2.673547 5.807747 4.648885 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555263 6.063911 6.844139 37 H 4.413466 8.615000 11.380552 6.625202 7.451119 38 H 6.757563 10.685116 12.732585 8.021482 9.012783 39 H 7.105234 9.670404 9.842985 5.803599 7.712377 40 H 4.909901 7.309889 8.015211 3.633669 5.816007 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251842 2.556107 4.497887 5.740971 5.045337 44 H 3.700220 2.319600 6.396022 3.345315 2.052662 45 H 3.617032 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416706 2.555040 5.203606 47 H 3.541512 4.577847 6.407301 3.897240 5.934151 48 H 4.647019 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675352 0.000000 9 N 9.780762 11.995483 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830602 0.000000 11 C 2.202501 1.316399 5.756767 11.720937 2.080831 12 C 2.435732 3.585620 3.288212 9.919179 3.463119 13 C 3.210724 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288722 6.730882 16 C 4.957207 6.459513 1.300712 8.866631 6.176396 17 C 6.431950 8.090099 2.300827 7.744172 7.689361 18 C 5.708339 7.603124 1.376160 6.844832 7.014872 19 C 8.852874 11.076977 6.466732 1.158931 9.957790 20 C 6.183377 8.269087 2.455417 5.378752 7.478787 21 C 7.159060 9.206761 3.726276 4.819549 8.411606 22 C 7.906205 10.033713 4.865291 3.500815 9.112287 23 C 7.797006 10.015900 5.071484 2.586650 8.973890 24 C 6.909299 9.160115 4.230315 3.503487 8.102945 25 C 6.047941 8.252725 2.851617 4.822717 7.313947 26 C 3.660009 4.168026 4.416993 11.331581 4.287132 27 C 4.040342 4.525595 5.179528 11.554462 4.492810 28 C 5.013263 4.953492 6.521648 12.881406 5.162896 29 C 5.607315 5.082421 7.185223 13.935878 5.627316 30 C 5.335908 4.756028 6.661274 13.759926 5.457772 31 C 4.413719 4.287570 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855704 10.843425 1.077154 33 H 3.225135 2.145373 6.092408 12.481171 3.138843 34 H 3.450930 5.364177 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317971 8.950334 3.339809 7.701483 8.554819 37 H 7.529131 9.441256 4.069138 5.620881 8.761779 38 H 8.758714 10.837810 5.823075 3.479429 9.931160 39 H 7.113784 9.371643 4.865503 3.484928 8.241141 40 H 5.540776 7.723215 2.495555 5.635666 6.799102 41 H 3.976285 4.878665 4.934906 10.782836 4.541105 42 H 6.520389 5.769586 8.253938 14.945237 6.396459 43 H 6.091411 5.237914 7.413481 14.645939 6.122048 44 H 3.279005 3.905812 3.767051 10.645548 4.105402 45 H 2.599796 4.192899 2.687519 8.939249 3.800784 46 H 5.620792 7.057153 2.928844 9.535615 6.701922 47 H 6.657603 7.844540 3.443109 10.479361 7.722726 48 H 5.898798 6.796931 4.135814 11.232182 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059639 4.642827 4.775278 3.903996 4.685476 18 C 6.701334 4.261538 4.243359 3.657516 4.328798 19 C 10.728981 8.843292 8.894507 8.885685 9.193782 20 C 7.539326 5.241582 5.256564 4.914256 5.440705 21 C 8.503625 6.289258 6.503713 6.129129 6.732222 22 C 9.460519 7.365748 7.566234 7.320386 7.834974 23 C 9.560178 7.552850 7.595949 7.511334 7.870767 24 C 8.714033 6.707582 6.562468 6.562979 6.804673 25 C 7.670167 5.508667 5.308906 5.204922 5.503912 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577777 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385459 3.832046 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929061 5.585210 5.825827 4.937391 5.690508 37 H 8.659614 6.449476 6.798051 6.300347 7.019204 38 H 10.274782 8.229367 8.528029 8.252157 8.814282 39 H 9.033092 7.165558 6.900361 7.033040 7.137534 40 H 7.147273 5.020227 4.586408 4.572748 4.724591 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044308 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140598 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051039 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043094 8.465495 7.693705 10.053673 7.990197 33 H 5.483049 7.204115 7.028730 11.452360 8.019248 34 H 2.498466 4.243901 3.233194 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568336 9.808872 44 H 3.049302 4.665491 4.602089 9.545806 5.747067 45 H 2.623375 3.921551 3.446823 7.860623 4.308936 46 H 2.745622 4.789291 4.146995 8.477261 5.020544 47 H 2.700052 4.528899 4.396531 9.376489 5.559692 48 H 3.427317 5.715037 5.377688 10.154607 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055099 9.015264 7.911959 6.700152 27 C 8.711422 9.628440 9.393110 8.173881 7.079435 28 C 10.088304 11.010352 10.757911 9.520391 8.445692 29 C 10.817763 11.836890 11.713371 10.535971 9.383827 30 C 10.270432 11.383242 11.420368 10.341297 9.107798 31 C 8.912956 10.044799 10.136567 9.106823 7.846104 32 H 8.879342 9.442948 9.191019 8.330403 7.694257 33 H 8.969998 10.022677 10.224533 9.403412 8.276883 34 H 5.160751 6.037928 5.861529 4.729837 3.552041 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264311 5.280520 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101422 8.733039 7.457222 6.460440 42 H 11.892842 12.903432 12.754390 11.557534 10.424633 43 H 10.976484 12.139624 12.262291 11.233655 9.970247 44 H 6.692579 7.867231 8.214277 7.467601 6.220813 45 H 5.283434 6.336366 6.570604 5.817231 4.652502 46 H 6.374904 7.348615 7.216856 6.058123 4.837746 47 H 6.758737 7.900337 8.039853 7.068848 5.767809 48 H 7.786845 8.873843 8.856176 7.736186 6.466004 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176859 5.176478 5.772238 6.334909 6.329210 33 H 3.348084 4.237517 4.660456 4.382064 3.515019 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309233 9.146109 10.504758 11.118324 10.448024 38 H 10.029816 10.650173 12.032749 12.826662 12.324543 39 H 8.139314 8.219529 9.518572 10.628889 10.573990 40 H 5.883804 6.142761 7.490287 8.483720 8.304184 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310294 8.046209 5.279227 5.197183 37 H 9.072875 9.301223 9.026173 5.700339 6.817862 38 H 10.971873 10.242509 10.818338 7.063401 8.931860 39 H 9.411358 8.364145 9.786853 4.994557 8.045867 40 H 7.099404 7.196699 7.761602 2.741956 5.591222 41 H 3.357700 5.078573 4.931272 3.150424 4.414837 42 H 3.376614 7.024972 5.155095 6.903201 5.941829 43 H 2.128704 7.013676 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365634 2.576280 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200021 7.616003 5.753001 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843077 10.147181 7.398560 5.472343 42 H 10.990460 12.196738 13.897875 11.612035 9.505206 43 H 9.597245 11.068628 13.046749 11.520530 9.212926 44 H 5.528248 6.684872 8.665981 8.017201 5.814948 45 H 4.821005 5.454507 7.177333 6.353693 4.313686 46 H 5.806219 6.818424 8.372638 6.278742 3.955095 47 H 5.431128 6.955501 8.830810 7.476266 5.102199 48 H 6.719075 8.079680 9.865094 7.988522 5.618492 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322963 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245914708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847643949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000008 -0.000014 0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1215 316. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 0.000001201 -0.000000251 2 9 0.000001210 0.000001539 0.000000540 3 9 0.000000535 0.000000457 0.000000259 4 8 -0.000000060 -0.000000159 -0.000000013 5 7 0.000001242 -0.000000212 0.000000684 6 7 0.000001199 -0.000000893 0.000000745 7 7 0.000002054 -0.000000523 0.000001145 8 7 -0.000000615 0.000000070 -0.000000210 9 7 -0.000002292 -0.000003113 -0.000000937 10 6 0.000001680 -0.000001101 0.000001007 11 6 0.000001807 -0.000000010 0.000000956 12 6 0.000000788 0.000000165 0.000000437 13 6 0.000000357 0.000000466 0.000000166 14 6 -0.000000036 0.000000968 -0.000000138 15 6 -0.000000558 0.000001185 -0.000000434 16 6 -0.000000282 0.000000717 -0.000000211 17 6 -0.000000512 0.000000481 -0.000000383 18 6 -0.000000763 -0.000000022 -0.000000445 19 6 -0.000002111 -0.000002516 -0.000000919 20 6 -0.000001114 -0.000000657 -0.000000593 21 6 -0.000001174 -0.000000883 -0.000000594 22 6 -0.000001493 -0.000001504 -0.000000658 23 6 -0.000001748 -0.000001918 -0.000000759 24 6 -0.000001676 -0.000001708 -0.000000756 25 6 -0.000001363 -0.000001099 -0.000000580 26 6 0.000000598 0.000000711 0.000000281 27 6 0.000000457 0.000000453 0.000000179 28 6 0.000000672 0.000000766 0.000000289 29 6 0.000001153 0.000001244 0.000000522 30 6 0.000001342 0.000001523 0.000000544 31 6 0.000001083 0.000001248 0.000000415 32 1 0.000001734 -0.000001576 0.000001072 33 1 0.000002035 0.000000489 0.000001039 34 1 -0.000000290 -0.000000275 -0.000000137 35 1 0.000000238 0.000001439 0.000000004 36 1 -0.000000744 0.000000539 -0.000000446 37 1 -0.000001016 -0.000000565 -0.000000485 38 1 -0.000001573 -0.000001660 -0.000000707 39 1 -0.000001835 -0.000002046 -0.000000789 40 1 -0.000001271 -0.000000945 -0.000000572 41 1 0.000000121 0.000000018 0.000000066 42 1 0.000001331 0.000001461 0.000000603 43 1 0.000001644 0.000001960 0.000000707 44 1 0.000001082 0.000000625 0.000000515 45 1 0.000000599 -0.000000114 0.000000312 46 1 -0.000000879 0.000000763 -0.000000534 47 1 -0.000000857 0.000001580 -0.000000594 48 1 -0.000000398 0.000001431 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003113 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.05D-11 DEPred=-3.28D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.30364724D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69181 0.30819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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D97 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 -0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.189079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090857 6.694015 2 9 0 -1.723576 11.016840 3.033698 3 9 0 2.311093 9.211231 -0.086304 4 8 0 1.182472 8.320959 4.470135 5 7 0 1.081523 11.278829 4.989414 6 7 0 2.355144 11.067814 5.378254 7 7 0 2.183445 13.004713 4.225259 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564415 4.010998 12.041775 10 6 0 2.971834 12.129537 4.897522 11 6 0 1.001215 12.430691 4.301012 12 6 0 0.044772 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252289 8.309443 4.388234 15 6 0 -1.246122 7.079326 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169502 7.369017 8.064579 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813715 4.524055 11.323205 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191048 6.311986 10.084736 22 6 0 0.701836 5.700207 10.942723 23 6 0 1.886967 5.155114 10.439301 24 6 0 2.162972 5.231858 9.071947 25 6 0 1.260663 5.843307 8.221571 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985004 28 6 0 1.305871 9.653690 0.684415 29 6 0 0.399082 10.549144 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028191 12.281067 5.043848 33 1 0 0.073630 12.798905 3.895179 34 1 0 1.028595 7.882522 5.322469 35 1 0 -2.084130 8.959718 4.117375 36 1 0 -2.727610 7.220879 8.972587 37 1 0 -1.093630 6.747491 10.489830 38 1 0 0.493915 5.647099 12.001431 39 1 0 3.079447 4.810906 8.684741 40 1 0 1.467131 5.898079 7.163142 41 1 0 1.944564 8.498210 2.371689 42 1 0 0.505973 10.884638 -0.871750 43 1 0 -1.366776 11.708191 0.598864 44 1 0 -0.910059 10.827568 5.197701 45 1 0 0.190128 9.913124 6.237514 46 1 0 -0.388007 6.452608 3.714430 47 1 0 -2.155300 6.497316 3.620379 48 1 0 -1.183249 7.378023 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378445 3.429584 5.616914 3.004802 0.000000 6 N 6.182101 4.704838 5.771503 3.121707 1.348271 7 N 7.489340 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810611 4.514178 9 N 9.329668 12.577366 13.255322 9.032118 10.426980 10 C 7.350243 5.172892 5.813056 4.229627 2.074952 11 C 6.307638 3.321076 5.597253 4.117202 1.344296 12 C 3.965831 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753688 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481897 5.006191 5.942427 18 C 2.538971 6.267994 8.774572 4.116114 5.455302 19 C 8.173560 11.465567 12.345006 8.002625 9.420424 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614026 10.868137 6.119336 7.228504 22 C 6.061819 9.833712 11.685736 6.999553 8.167439 23 C 6.750437 10.111321 11.288061 6.793366 8.237104 24 C 6.282527 9.221265 9.986537 5.628552 7.375803 25 C 4.970173 7.911078 9.025913 4.496459 6.326439 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942609 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518315 1.357313 4.053500 3.666055 3.355980 32 H 8.263881 6.222684 6.220191 4.910165 3.112923 33 H 6.232688 2.673547 5.807741 4.648882 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063909 6.844131 37 H 4.413466 8.614992 11.380544 6.625192 7.451100 38 H 6.757563 10.685113 12.732578 8.021475 9.012772 39 H 7.105233 9.670416 9.842991 5.803610 7.712404 40 H 4.909900 7.309900 8.015218 3.633685 5.816035 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902533 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700211 2.319600 6.396021 3.345315 2.052662 45 H 3.617021 3.891644 6.706849 2.577473 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541520 4.577847 6.407301 3.897240 5.934151 48 H 4.647024 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780772 11.995496 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830613 0.000000 11 C 2.202501 1.316399 5.756770 11.720949 2.080831 12 C 2.435732 3.585620 3.288216 9.919187 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431941 8.090092 2.300827 7.744171 7.689352 18 C 5.708336 7.603122 1.376160 6.844832 7.014869 19 C 8.852882 11.076988 6.466732 1.158931 9.957799 20 C 6.183378 8.269089 2.455416 5.378752 7.478787 21 C 7.159048 9.206752 3.726275 4.819549 8.411594 22 C 7.906196 10.033708 4.865290 3.500815 9.112279 23 C 7.797012 10.015908 5.071484 2.586650 8.973897 24 C 6.909318 9.160135 4.230316 3.503487 8.102966 25 C 6.047959 8.252743 2.851618 4.822717 7.313966 26 C 3.660012 4.168026 4.416994 11.331584 4.287134 27 C 4.040346 4.525594 5.179528 11.554463 4.492812 28 C 5.013268 4.953491 6.521647 12.881406 5.162899 29 C 5.607320 5.082422 7.185223 13.935880 5.627321 30 C 5.335913 4.756030 6.661275 13.759929 5.457777 31 C 4.413722 4.287571 5.338181 12.519258 4.809560 32 H 2.093536 2.144024 6.855705 10.843436 1.077154 33 H 3.225135 2.145373 6.092411 12.481182 3.138843 34 H 3.450932 5.364177 1.995170 8.158932 4.689765 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317959 8.950325 3.339809 7.701482 8.554808 37 H 7.529107 9.441234 4.069136 5.620882 8.761754 38 H 8.758699 10.837798 5.823074 3.479429 9.931144 39 H 7.113815 9.371674 4.865504 3.484928 8.241175 40 H 5.540808 7.723245 2.495557 5.635666 6.799135 41 H 3.976289 4.878663 4.934906 10.782836 4.541107 42 H 6.520395 5.769587 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645558 4.105402 45 H 2.599795 4.192899 2.687523 8.939259 3.800783 46 H 5.620794 7.057152 2.928839 9.535606 6.701923 47 H 6.657604 7.844540 3.443105 10.479352 7.722727 48 H 5.898800 6.796931 4.135811 11.232175 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059634 4.642821 4.775276 3.903996 4.685478 18 C 6.701333 4.261538 4.243359 3.657515 4.328797 19 C 10.728992 8.843299 8.894510 8.885684 9.193775 20 C 7.539329 5.241584 5.256565 4.914256 5.440701 21 C 8.503617 6.289252 6.503709 6.129127 6.732221 22 C 9.460516 7.365745 7.566231 7.320384 7.834971 23 C 9.560187 7.552856 7.595951 7.511333 7.870761 24 C 8.714052 6.707596 6.562475 6.562979 6.804665 25 C 7.670184 5.508681 5.308913 5.204922 5.503904 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929054 5.585203 5.825824 4.937391 5.690511 37 H 8.659597 6.449462 6.798042 6.300344 7.019205 38 H 10.274772 8.229360 8.528024 8.252156 8.814281 39 H 9.033120 7.165579 6.900372 7.033041 7.137524 40 H 7.147299 5.020250 4.586421 4.572749 4.724580 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774633 6.558646 11.440327 7.717163 32 H 7.043092 8.465485 7.693701 10.053682 7.990197 33 H 5.483049 7.204111 7.028731 11.452371 8.019252 34 H 2.498466 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284529 9.832547 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568339 9.808873 44 H 3.049301 4.665486 4.602090 9.545815 5.747070 45 H 2.623373 3.921543 3.446822 7.860632 4.308939 46 H 2.745621 4.789292 4.146992 8.477253 5.020539 47 H 2.700052 4.528904 4.396531 9.376481 5.559688 48 H 3.427317 5.715039 5.377687 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055096 9.015265 7.911965 6.700158 27 C 8.711417 9.628436 9.393110 8.173885 7.079439 28 C 10.088299 11.010348 10.757911 9.520394 8.445696 29 C 10.817759 11.836886 11.713371 10.535976 9.383832 30 C 10.270428 11.383240 11.420369 10.341302 9.107803 31 C 8.912952 10.044797 10.136569 9.106829 7.846111 32 H 8.879327 9.442938 9.191026 8.330424 7.694276 33 H 8.969994 10.022675 10.224542 9.403429 8.276899 34 H 5.160746 6.037924 5.861530 4.729843 3.552048 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296475 9.101418 8.733039 7.457225 6.460444 42 H 11.892837 12.903428 12.754390 11.557538 10.424637 43 H 10.976481 12.139622 12.262294 11.233661 9.970253 44 H 6.692576 7.867230 8.214284 7.467615 6.220826 45 H 5.283428 6.336363 6.570611 5.817248 4.652519 46 H 6.374902 7.348611 7.216848 6.058112 4.837735 47 H 6.758738 7.900336 8.039846 7.068836 5.767798 48 H 7.786844 8.873840 8.856171 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235668 8.262803 9.533170 9.935400 9.105491 37 H 8.309224 9.146101 10.504749 11.118316 10.448016 38 H 10.029811 10.650167 12.032743 12.826656 12.324538 39 H 8.139323 8.219537 9.518579 10.628897 10.573999 40 H 5.883815 6.142771 7.490295 8.483729 8.304193 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331267 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310281 8.046204 5.279224 5.197183 37 H 9.072867 9.301195 9.026158 5.700330 6.817860 38 H 10.971868 10.242490 10.818332 7.063395 8.931859 39 H 9.411368 8.364181 9.786877 4.994567 8.045869 40 H 7.099414 7.196733 7.761625 2.741972 5.591224 41 H 3.357700 5.078576 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155090 6.903201 5.941829 43 H 2.128704 7.013682 3.759005 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252111 46 H 4.351665 7.432435 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279476 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941992 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843068 10.147175 7.398567 5.472353 42 H 10.990458 12.196730 13.897870 11.612042 9.505214 43 H 9.597243 11.068620 13.046745 11.520540 9.212935 44 H 5.528242 6.684860 8.665977 8.017221 5.814969 45 H 4.820996 5.454490 7.177326 6.353716 4.313712 46 H 5.806221 6.818424 8.372636 6.278728 3.955080 47 H 5.431134 6.955508 8.830812 7.476250 5.102182 48 H 6.719078 8.079680 9.865093 7.988512 5.618482 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380581 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245570885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847300126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2246 263. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 0.000001161 -0.000000234 2 9 0.000001232 0.000001533 0.000000531 3 9 0.000000533 0.000000456 0.000000254 4 8 -0.000000055 -0.000000145 -0.000000023 5 7 0.000001319 -0.000000237 0.000000729 6 7 0.000001155 -0.000000890 0.000000672 7 7 0.000002105 -0.000000507 0.000001195 8 7 -0.000000588 0.000000148 -0.000000360 9 7 -0.000002319 -0.000003078 -0.000000960 10 6 0.000001648 -0.000001108 0.000000987 11 6 0.000001819 -0.000000018 0.000000963 12 6 0.000000804 0.000000190 0.000000431 13 6 0.000000337 0.000000413 0.000000147 14 6 -0.000000061 0.000000978 -0.000000116 15 6 -0.000000565 0.000001204 -0.000000415 16 6 -0.000000279 0.000000702 -0.000000226 17 6 -0.000000673 0.000000506 -0.000000383 18 6 -0.000000796 -0.000000011 -0.000000431 19 6 -0.000002201 -0.000002463 -0.000001011 20 6 -0.000001102 -0.000000681 -0.000000521 21 6 -0.000001185 -0.000000921 -0.000000486 22 6 -0.000001399 -0.000001570 -0.000000717 23 6 -0.000001702 -0.000001943 -0.000000724 24 6 -0.000001647 -0.000001722 -0.000000580 25 6 -0.000001269 -0.000001118 -0.000000614 26 6 0.000000628 0.000000708 0.000000277 27 6 0.000000460 0.000000444 0.000000179 28 6 0.000000716 0.000000711 0.000000329 29 6 0.000001150 0.000001263 0.000000493 30 6 0.000001319 0.000001550 0.000000541 31 6 0.000001031 0.000001270 0.000000463 32 1 0.000001726 -0.000001577 0.000001063 33 1 0.000001997 0.000000505 0.000001031 34 1 -0.000000286 -0.000000278 -0.000000125 35 1 0.000000251 0.000001436 0.000000005 36 1 -0.000000742 0.000000535 -0.000000439 37 1 -0.000001034 -0.000000587 -0.000000500 38 1 -0.000001594 -0.000001672 -0.000000733 39 1 -0.000001847 -0.000002004 -0.000000797 40 1 -0.000001264 -0.000000914 -0.000000609 41 1 0.000000108 0.000000021 0.000000056 42 1 0.000001333 0.000001470 0.000000583 43 1 0.000001649 0.000001965 0.000000710 44 1 0.000001059 0.000000631 0.000000509 45 1 0.000000599 -0.000000124 0.000000334 46 1 -0.000000874 0.000000758 -0.000000536 47 1 -0.000000851 0.000001580 -0.000000596 48 1 -0.000000400 0.000001433 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000030 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.32D-11 DEPred=-5.19D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.85986699D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 -0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 0.00000 0.00000 -0.00000 -0.00000 -3.11532 D5 1.20135 0.00000 0.00000 -0.00001 -0.00001 1.20134 D6 -0.89672 -0.00000 0.00000 -0.00001 -0.00001 -0.89673 D7 -2.97702 0.00000 0.00000 -0.00001 -0.00001 -2.97704 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.387735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090823 6.694004 2 9 0 -1.723562 11.016858 3.033714 3 9 0 2.311070 9.211219 -0.086318 4 8 0 1.182464 8.320938 4.470123 5 7 0 1.081547 11.278811 4.989410 6 7 0 2.355172 11.067779 5.378228 7 7 0 2.183472 13.004694 4.225260 8 7 0 -0.474357 7.323297 6.509529 9 7 0 3.564431 4.011052 12.041793 10 6 0 2.971865 12.129501 4.897499 11 6 0 1.001239 12.430682 4.301024 12 6 0 0.044789 10.309812 5.235369 13 6 0 0.064244 9.133167 4.230339 14 6 0 -1.252297 8.309448 4.388236 15 6 0 -1.246149 7.079337 3.480125 16 6 0 -1.420548 7.885671 5.816485 17 6 0 -2.169519 7.368983 8.064567 18 6 0 -0.874063 7.026970 7.792589 19 6 0 2.813727 4.524097 11.323220 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191083 6.311934 10.084729 22 6 0 0.701806 5.700169 10.942719 23 6 0 1.886973 5.155142 10.439311 24 6 0 2.163008 5.231939 9.071966 25 6 0 1.260693 5.843374 8.221586 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193187 1.984996 28 6 0 1.305856 9.653685 0.684409 29 6 0 0.399074 10.549152 0.148837 30 6 0 -0.633363 11.001710 0.958264 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028225 12.281019 5.043810 33 1 0 0.073651 12.798910 3.895210 34 1 0 1.028590 7.882509 5.322461 35 1 0 -2.084133 8.959734 4.117385 36 1 0 -2.727632 7.220833 8.972571 37 1 0 -1.093695 6.747385 10.489814 38 1 0 0.493860 5.647019 12.001421 39 1 0 3.079511 4.811038 8.684770 40 1 0 1.467187 5.898185 7.163164 41 1 0 1.944547 8.498191 2.371674 42 1 0 0.505964 10.884650 -0.871747 43 1 0 -1.366768 11.708216 0.598882 44 1 0 -0.910038 10.827566 5.197712 45 1 0 0.190150 9.913110 6.237514 46 1 0 -0.388037 6.452610 3.714413 47 1 0 -2.155330 6.497334 3.620377 48 1 0 -1.183282 7.378040 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378482 3.429578 5.616911 3.004805 0.000000 6 N 6.182142 4.704828 5.771484 3.121703 1.348271 7 N 7.489376 4.542708 5.744253 4.795784 2.185598 8 N 2.551627 5.223428 7.404597 2.810608 4.514165 9 N 9.329669 12.577348 13.255328 9.032113 10.426943 10 C 7.350283 5.172882 5.813042 4.229628 2.074951 11 C 6.307671 3.321071 5.597265 4.117212 1.344296 12 C 3.965865 2.911059 5.887554 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790717 2.436164 3.824310 15 C 3.753668 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230197 9.481901 5.006200 5.942455 18 C 2.538971 6.267994 8.774577 4.116119 5.455307 19 C 8.173561 11.465550 12.345012 8.002621 9.420390 20 C 3.976234 7.543406 9.508927 4.793168 6.229235 21 C 4.690851 8.614036 10.868156 6.119357 7.228535 22 C 6.061819 9.833715 11.685755 6.999569 8.167456 23 C 6.750438 10.111308 11.288068 6.793364 8.237077 24 C 6.282529 9.221237 9.986529 5.628530 7.375736 25 C 4.970175 7.911051 9.025904 4.496434 6.326376 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068765 1.341734 4.015355 4.606994 29 C 7.731224 3.612043 2.345440 4.924647 4.942603 30 C 6.820066 2.344410 3.600930 4.776706 4.389515 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263922 6.222672 6.220169 4.910164 3.112923 33 H 6.232716 2.673549 5.807766 4.648895 2.126930 34 H 4.167098 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119549 10.555265 6.063919 6.844165 37 H 4.413464 8.615020 11.380575 6.625228 7.451170 38 H 6.757562 10.685125 12.732604 8.021500 9.012810 39 H 7.105236 9.670375 9.842971 5.803571 7.712304 40 H 4.909905 7.309859 8.015193 3.633630 5.815931 41 H 6.505841 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902527 43 H 7.251850 2.556108 4.497887 5.740971 5.045332 44 H 3.700247 2.319600 6.396022 3.345315 2.052662 45 H 3.617063 3.891644 6.706848 2.577473 2.053653 46 H 4.227970 4.804095 5.416702 2.555039 5.203605 47 H 3.541486 4.577848 6.407300 3.897239 5.934150 48 H 4.647004 3.727065 4.682897 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675344 0.000000 9 N 9.780736 11.995450 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830572 0.000000 11 C 2.202501 1.316399 5.756758 11.720906 2.080831 12 C 2.435731 3.585620 3.288202 9.919157 3.463119 13 C 3.210719 4.413601 2.959803 9.975279 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699120 6.886754 3.135676 10.288742 6.730879 16 C 4.957211 6.459517 1.300712 8.866631 6.176400 17 C 6.431977 8.090121 2.300827 7.744172 7.689387 18 C 5.708348 7.603127 1.376160 6.844832 7.014879 19 C 8.852851 11.076948 6.466733 1.158931 9.957764 20 C 6.183376 8.269081 2.455417 5.378752 7.478785 21 C 7.159093 9.206787 3.726279 4.819548 8.411639 22 C 7.906226 10.033727 4.865293 3.500814 9.112309 23 C 7.796989 10.015877 5.071485 2.586650 8.973870 24 C 6.909244 9.160060 4.230314 3.503487 8.102888 25 C 6.047890 8.252675 2.851615 4.822716 7.313895 26 C 3.659999 4.168028 4.416991 11.331576 4.287125 27 C 4.040330 4.525599 5.179529 11.554463 4.492802 28 C 5.013249 4.953494 6.521648 12.881407 5.162885 29 C 5.607301 5.082420 7.185223 13.935876 5.627304 30 C 5.335896 4.756024 6.661273 13.759920 5.457761 31 C 4.413709 4.287567 5.338178 12.519246 4.809547 32 H 2.093536 2.144024 6.855697 10.843395 1.077154 33 H 3.225135 2.145373 6.092398 12.481138 3.138843 34 H 3.450923 5.364176 1.995169 8.158927 4.689760 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318004 8.950361 3.339809 7.701485 8.554852 37 H 7.529196 9.441313 4.069143 5.620880 8.761846 38 H 8.758756 10.837844 5.823077 3.479428 9.931203 39 H 7.113697 9.371559 4.865501 3.484929 8.241050 40 H 5.540687 7.723135 2.495551 5.635666 6.799014 41 H 3.976275 4.878672 4.934908 10.782840 4.541100 42 H 6.520375 5.769584 8.253938 14.945236 6.396446 43 H 6.091399 5.237908 7.413478 14.645930 6.122036 44 H 3.279006 3.905810 3.767039 10.645524 4.105402 45 H 2.599799 4.192898 2.687506 8.939223 3.800785 46 H 5.620788 7.057155 2.928860 9.535643 6.701919 47 H 6.657599 7.844541 3.443121 10.479385 7.722724 48 H 5.898792 6.796932 4.135824 11.232204 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059657 4.642844 4.775286 3.903996 4.685468 18 C 6.701335 4.261540 4.243361 3.657517 4.328802 19 C 10.728953 8.843271 8.894501 8.885687 9.193800 20 C 7.539318 5.241575 5.256563 4.914258 5.440715 21 C 8.503643 6.289273 6.503725 6.129133 6.732225 22 C 9.460528 7.365754 7.566242 7.320390 7.834982 23 C 9.560155 7.552832 7.595944 7.511336 7.870784 24 C 8.713984 6.707543 6.562450 6.562980 6.804698 25 C 7.670121 5.508629 5.308888 5.204922 5.503936 26 C 3.274633 2.526941 1.516902 2.515737 3.005705 27 C 3.986449 3.631131 2.524537 3.557026 3.573419 28 C 4.569946 4.767812 3.792909 4.697814 4.577775 29 C 4.598197 5.104470 4.333103 5.071075 5.083685 30 C 3.985966 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571104 33 H 1.077356 2.827095 3.681042 4.707067 5.884529 34 H 4.661540 2.620544 1.920115 2.501499 3.035411 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929083 5.585230 5.825836 4.937390 5.690498 37 H 8.659662 6.449514 6.798075 6.300354 7.019200 38 H 10.274806 8.229385 8.528043 8.252162 8.814286 39 H 9.033019 7.165502 6.900333 7.033039 7.137565 40 H 7.147200 5.020166 4.586374 4.572746 4.724625 41 H 4.480704 3.884816 2.719075 3.784436 3.663652 42 H 5.421538 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044307 4.676125 5.091555 5.453680 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709326 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727870 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511968 12.922796 9.527380 30 C 5.825090 8.127486 7.909772 12.699378 9.051039 31 C 4.495735 6.774641 6.558647 11.440317 7.717160 32 H 7.043098 8.465524 7.693715 10.053647 7.990197 33 H 5.483051 7.204128 7.028728 11.452330 8.019237 34 H 2.498469 4.243908 3.233198 7.104558 3.827136 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724996 2.720557 4.572255 2.154460 38 H 6.850544 5.055449 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674282 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568328 9.808870 44 H 3.049303 4.665506 4.602088 9.545783 5.747057 45 H 2.623380 3.921573 3.446826 7.860599 4.308927 46 H 2.745623 4.789286 4.147003 8.477287 5.020560 47 H 2.700050 4.528885 4.396534 9.376512 5.559702 48 H 3.427316 5.715030 5.377692 10.154628 6.478372 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012213 9.055108 9.015261 7.911945 6.700137 27 C 8.711435 9.628452 9.393111 8.173871 7.079424 28 C 10.088317 11.010363 10.757913 9.520382 8.445682 29 C 10.817775 11.836899 11.713370 10.535960 9.383816 30 C 10.270442 11.383249 11.420363 10.341282 9.107784 31 C 8.912966 10.044805 10.136561 9.106806 7.846089 32 H 8.879380 9.442975 9.191001 8.330343 7.694203 33 H 8.970010 10.022679 10.224509 9.403365 8.276840 34 H 5.160766 6.037938 5.861527 4.729822 3.552023 35 H 6.797328 8.060484 8.379221 7.515486 6.143617 36 H 2.914974 4.237328 5.264313 5.280524 4.285804 37 H 1.080935 2.127348 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296496 9.101437 8.733044 7.457214 6.460432 42 H 11.892853 12.903442 12.754390 11.557524 10.424624 43 H 10.976492 12.139629 12.262286 11.233639 9.970233 44 H 6.692590 7.867233 8.214257 7.467563 6.220776 45 H 5.283452 6.336373 6.570583 5.817186 4.652457 46 H 6.374913 7.348629 7.216880 6.058156 4.837778 47 H 6.758734 7.900341 8.039873 7.068882 5.767842 48 H 7.786851 8.873852 8.856195 7.736211 6.466027 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176850 5.176466 5.772222 6.334892 6.329195 33 H 3.348097 4.237533 4.660474 4.382080 3.515032 34 H 3.182844 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235677 8.262810 9.533175 9.935406 9.105499 37 H 8.309256 9.146133 10.504780 11.118346 10.448045 38 H 10.029831 10.650191 12.032767 12.826677 12.324556 39 H 8.139289 8.219509 9.518554 10.628869 10.573966 40 H 5.883776 6.142737 7.490265 8.483698 8.304159 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616183 4.721978 5.487671 5.324552 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774518 0.000000 33 H 2.902240 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756338 9.310330 8.046224 5.279235 5.197181 37 H 9.072896 9.301298 9.026209 5.700363 6.817867 38 H 10.971885 10.242561 10.818354 7.063417 8.931861 39 H 9.411332 8.364046 9.786786 4.994530 8.045862 40 H 7.099377 7.196607 7.761538 2.741915 5.591218 41 H 3.357700 5.078564 4.931288 3.150426 4.414838 42 H 3.376614 7.024954 5.155111 6.903202 5.941830 43 H 2.128704 7.013660 3.759016 6.533450 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456503 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432430 6.365639 2.576289 3.053653 47 H 4.501212 8.585658 6.689824 3.866930 2.513065 48 H 3.200019 7.615997 5.753008 3.671874 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279459 0.000000 38 H 4.693489 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756034 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843101 10.147202 7.398542 5.472319 42 H 10.990463 12.196759 13.897891 11.612016 9.505186 43 H 9.597251 11.068648 13.046760 11.520506 9.212902 44 H 5.528267 6.684905 8.665994 8.017149 5.814894 45 H 4.821031 5.454551 7.177353 6.353629 4.313615 46 H 5.806212 6.818425 8.372648 6.278782 3.955139 47 H 5.431110 6.955484 8.830806 7.476312 5.102249 48 H 6.719065 8.079678 9.865101 7.988553 5.618523 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380576 6.440114 6.187555 4.648968 4.321504 47 H 4.729871 6.819839 6.074912 4.773850 4.900837 48 H 3.322965 5.107477 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246418274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848147534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000002 -0.000016 0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2066 292. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 0.000001169 -0.000000255 2 9 0.000001240 0.000001522 0.000000523 3 9 0.000000529 0.000000454 0.000000250 4 8 0.000000022 -0.000000135 0.000000031 5 7 0.000001040 -0.000000201 0.000000757 6 7 0.000001235 -0.000000958 0.000000620 7 7 0.000002133 -0.000000702 0.000001038 8 7 -0.000000573 0.000000027 -0.000000334 9 7 -0.000002324 -0.000003061 -0.000000983 10 6 0.000001673 -0.000000806 0.000001107 11 6 0.000001848 -0.000000081 0.000001033 12 6 0.000000873 0.000000207 0.000000394 13 6 0.000000226 0.000000491 0.000000153 14 6 0.000000053 0.000001018 -0.000000114 15 6 -0.000000618 0.000001184 -0.000000401 16 6 -0.000000481 0.000000770 -0.000000202 17 6 -0.000000597 0.000000550 -0.000000382 18 6 -0.000000757 -0.000000039 -0.000000390 19 6 -0.000002008 -0.000002648 -0.000000804 20 6 -0.000001111 -0.000000664 -0.000000528 21 6 -0.000001201 -0.000000865 -0.000000601 22 6 -0.000001607 -0.000001433 -0.000000679 23 6 -0.000001696 -0.000001929 -0.000000715 24 6 -0.000001705 -0.000001680 -0.000000872 25 6 -0.000001331 -0.000001125 -0.000000624 26 6 0.000000644 0.000000690 0.000000208 27 6 0.000000421 0.000000421 0.000000282 28 6 0.000000713 0.000000763 0.000000227 29 6 0.000001150 0.000001254 0.000000503 30 6 0.000001285 0.000001517 0.000000654 31 6 0.000001054 0.000001303 0.000000385 32 1 0.000001737 -0.000001593 0.000001078 33 1 0.000002050 0.000000517 0.000001035 34 1 -0.000000287 -0.000000308 -0.000000158 35 1 0.000000242 0.000001413 0.000000010 36 1 -0.000000725 0.000000519 -0.000000443 37 1 -0.000001000 -0.000000553 -0.000000488 38 1 -0.000001570 -0.000001662 -0.000000656 39 1 -0.000001794 -0.000002069 -0.000000795 40 1 -0.000001273 -0.000000949 -0.000000583 41 1 0.000000122 0.000000033 0.000000087 42 1 0.000001346 0.000001464 0.000000580 43 1 0.000001648 0.000001957 0.000000708 44 1 0.000001073 0.000000625 0.000000513 45 1 0.000000608 -0.000000156 0.000000324 46 1 -0.000000867 0.000000755 -0.000000542 47 1 -0.000000837 0.000001585 -0.000000596 48 1 -0.000000375 0.000001408 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000001037 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 0.000000042 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -3.73D-11 DEPred=-1.39D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.37737546D-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= 1.67554875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 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 0.000382 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.400740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090883 6.694025 2 9 0 -1.723584 11.016830 3.033686 3 9 0 2.311106 9.211233 -0.086296 4 8 0 1.182477 8.320974 4.470145 5 7 0 1.081509 11.278843 4.989415 6 7 0 2.355127 11.067840 5.378272 7 7 0 2.183429 13.004725 4.225253 8 7 0 -0.474353 7.323284 6.509525 9 7 0 3.564404 4.010958 12.041761 10 6 0 2.971816 12.129562 4.897537 11 6 0 1.001202 12.430697 4.300999 12 6 0 0.044761 10.309833 5.235364 13 6 0 0.064245 9.133181 4.230343 14 6 0 -1.252284 8.309441 4.388235 15 6 0 -1.246105 7.079320 3.480138 16 6 0 -1.420538 7.885676 5.816487 17 6 0 -2.169490 7.369042 8.064588 18 6 0 -0.874049 7.026987 7.792594 19 6 0 2.813707 4.524023 11.323194 20 6 0 0.071484 6.388577 8.713488 21 6 0 -0.191030 6.312009 10.084740 22 6 0 0.701850 5.700221 10.942723 23 6 0 1.886963 5.155094 10.439294 24 6 0 2.162952 5.231814 9.071935 25 6 0 1.260647 5.843273 8.221562 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193202 1.985009 28 6 0 1.305878 9.653689 0.684419 29 6 0 0.399085 10.549135 0.148831 30 6 0 -0.633367 11.001683 0.958245 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028169 12.281100 5.043874 33 1 0 0.073620 12.798901 3.895150 34 1 0 1.028597 7.882532 5.322475 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727595 7.220914 8.972601 37 1 0 -1.093596 6.747541 10.489839 38 1 0 0.493942 5.647130 12.001435 39 1 0 3.079414 4.810836 8.684724 40 1 0 1.467104 5.898027 7.163130 41 1 0 1.944575 8.498222 2.371701 42 1 0 0.505978 10.884625 -0.871755 43 1 0 -1.366781 11.708172 0.598851 44 1 0 -0.910073 10.827573 5.197693 45 1 0 0.190114 9.913137 6.237514 46 1 0 -0.387988 6.452608 3.714445 47 1 0 -2.155280 6.497305 3.620384 48 1 0 -1.183228 7.378011 2.435295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831670 0.000000 3 F 8.625062 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378421 3.429588 5.616918 3.004800 0.000000 6 N 6.182074 4.704845 5.771520 3.121710 1.348271 7 N 7.489316 4.542720 5.744244 4.795769 2.185598 8 N 2.551627 5.223439 7.404592 2.810613 4.514187 9 N 9.329667 12.577380 13.255315 9.032120 10.427008 10 C 7.350217 5.172900 5.813069 4.229626 2.074952 11 C 6.307616 3.321078 5.597245 4.117194 1.344296 12 C 3.965809 2.911061 5.887556 2.415681 1.440249 13 C 3.993431 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790717 2.436166 3.824311 15 C 3.753702 3.991402 5.469758 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230182 9.481894 5.006185 5.942409 18 C 2.538971 6.267996 8.774568 4.116112 5.455300 19 C 8.173559 11.465579 12.344999 8.002627 9.420449 20 C 3.976234 7.543418 9.508916 4.793165 6.229252 21 C 4.690852 8.614025 10.868126 6.119325 7.228494 22 C 6.061820 9.833714 11.685725 6.999545 8.167438 23 C 6.750436 10.111332 11.288056 6.793367 8.237126 24 C 6.282526 9.221281 9.986537 5.628563 7.375843 25 C 4.970172 7.911093 9.025914 4.496471 6.326475 26 C 5.198960 2.365698 3.614112 2.345787 2.878115 27 C 6.351663 3.615334 2.342722 2.633980 3.659868 28 C 7.500247 4.068766 1.341734 4.015355 4.607001 29 C 7.731214 3.612043 2.345440 4.924648 4.942614 30 C 6.820050 2.344409 3.600930 4.776706 4.389527 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263853 6.222692 6.220212 4.910165 3.112924 33 H 6.232671 2.673544 5.807721 4.648871 2.126930 34 H 4.167081 4.757823 5.715337 0.970761 3.413013 35 H 2.839178 2.352894 6.087048 3.347110 4.019963 36 H 2.445148 7.119531 10.555258 6.063902 6.844109 37 H 4.413467 8.614983 11.380528 6.625174 7.451070 38 H 6.757564 10.685112 12.732563 8.021463 9.012761 39 H 7.105232 9.670438 9.842996 5.803629 7.712460 40 H 4.909897 7.309921 8.015226 3.633711 5.816090 41 H 6.505834 4.498556 2.585436 2.239571 3.915248 42 H 8.755114 4.498988 2.583733 5.963711 5.902538 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700189 2.319600 6.396021 3.345315 2.052662 45 H 3.616994 3.891644 6.706851 2.577472 2.053652 46 H 4.227999 4.804100 5.416710 2.555041 5.203606 47 H 3.541543 4.577847 6.407299 3.897241 5.934151 48 H 4.647037 3.727071 4.682893 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827773 6.675363 0.000000 9 N 9.780798 11.995529 7.608462 0.000000 10 C 1.318584 1.356256 6.129836 10.830643 0.000000 11 C 2.202500 1.316399 5.756780 11.720981 2.080831 12 C 2.435732 3.585620 3.288227 9.919211 3.463119 13 C 3.210730 4.413595 2.959812 9.975296 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886750 3.135650 10.288694 6.730885 16 C 4.957201 6.459509 1.300712 8.866630 6.176391 17 C 6.431917 8.090075 2.300827 7.744170 7.689330 18 C 5.708329 7.603121 1.376160 6.844831 7.014863 19 C 8.852906 11.077018 6.466731 1.158931 9.957826 20 C 6.183381 8.269098 2.455416 5.378751 7.478791 21 C 7.159028 9.206741 3.726273 4.819549 8.411575 22 C 7.906186 10.033706 4.865289 3.500815 9.112269 23 C 7.797031 10.015932 5.071484 2.586650 8.973917 24 C 6.909362 9.160180 4.230316 3.503487 8.103011 25 C 6.047999 8.252782 2.851619 4.822716 7.314006 26 C 3.660023 4.168024 4.416996 11.331589 4.287141 27 C 4.040360 4.525590 5.179527 11.554462 4.492821 28 C 5.013284 4.953489 6.521646 12.881404 5.162912 29 C 5.607336 5.082424 7.185223 13.935881 5.627335 30 C 5.335926 4.756034 6.661276 13.759936 5.457790 31 C 4.413733 4.287574 5.338184 12.519266 4.809570 32 H 2.093536 2.144024 6.855711 10.843466 1.077154 33 H 3.225135 2.145373 6.092422 12.481217 3.138842 34 H 3.450940 5.364177 1.995170 8.158935 4.689770 35 H 5.073567 5.880973 3.315369 10.917510 6.018239 36 H 7.317930 8.950303 3.339809 7.701481 8.554779 37 H 7.529063 9.441201 4.069134 5.620882 8.761711 38 H 8.758675 10.837785 5.823072 3.479429 9.931120 39 H 7.113882 9.371739 4.865505 3.484928 8.241245 40 H 5.540873 7.723303 2.495558 5.635666 6.799199 41 H 3.976301 4.878656 4.934904 10.782831 4.541113 42 H 6.520411 5.769589 8.253937 14.945239 6.396480 43 H 6.091428 5.237923 7.413484 14.645951 6.122066 44 H 3.279004 3.905814 3.767067 10.645583 4.105402 45 H 2.599791 4.192900 2.687535 8.939286 3.800782 46 H 5.620798 7.057149 2.928824 9.535578 6.701925 47 H 6.657607 7.844538 3.443093 10.479327 7.722729 48 H 5.898806 6.796929 4.135801 11.232152 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428773 1.547565 0.000000 14 C 4.697931 2.530123 1.561002 0.000000 15 C 5.861862 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059620 4.642808 4.775269 3.903996 4.685484 18 C 6.701335 4.261539 4.243358 3.657514 4.328792 19 C 10.729021 8.843321 8.894516 8.885681 9.193755 20 C 7.539340 5.241594 5.256567 4.914254 5.440690 21 C 8.503612 6.289247 6.503702 6.129124 6.732214 22 C 9.460519 7.365747 7.566228 7.320382 7.834961 23 C 9.560211 7.552875 7.595956 7.511331 7.870743 24 C 8.714093 6.707629 6.562489 6.562977 6.804641 25 C 7.670221 5.508712 5.308927 5.204921 5.503882 26 C 3.274620 2.526942 1.516902 2.515737 3.005707 27 C 3.986430 3.631133 2.524537 3.557026 3.573421 28 C 4.569929 4.767814 3.792909 4.697814 4.577777 29 C 4.598186 5.104472 4.333103 5.071074 5.083687 30 C 3.985962 4.385460 3.832046 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126785 6.639814 7.571113 33 H 1.077356 2.827095 3.681024 4.707059 5.884514 34 H 4.661541 2.620555 1.920117 2.501494 3.035394 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929037 5.585187 5.825817 4.937392 5.690519 37 H 8.659572 6.449441 6.798027 6.300340 7.019205 38 H 10.274766 8.229354 8.528017 8.252152 8.814274 39 H 9.033177 7.165623 6.900393 7.033040 7.137495 40 H 7.147352 5.020296 4.586445 4.572748 4.724551 41 H 4.480681 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151424 5.412401 6.114781 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755127 4.688678 3.499455 2.165371 1.088581 48 H 5.812247 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727866 10.277355 6.743692 27 C 4.831655 7.194105 6.541542 10.561881 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909770 12.699392 9.051041 31 C 4.495733 6.774628 6.558645 11.440335 7.717165 32 H 7.043088 8.465460 7.693693 10.053707 7.990198 33 H 5.483048 7.204104 7.028736 11.452402 8.019266 34 H 2.498463 4.243892 3.233188 7.104565 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755352 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114038 6.284525 9.832542 6.940989 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468237 8.672348 8.596873 13.568346 9.808875 44 H 3.049301 4.665475 4.602093 9.545839 5.747082 45 H 2.623368 3.921524 3.446822 7.860658 4.308950 46 H 2.745620 4.789295 4.146983 8.477226 5.020522 47 H 2.700053 4.528915 4.396527 9.376457 5.559676 48 H 3.427317 5.715045 5.377682 10.154580 6.478348 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015268 7.911976 6.700168 27 C 8.711407 9.628428 9.393108 8.173891 7.079445 28 C 10.088290 11.010339 10.757909 9.520399 8.445700 29 C 10.817752 11.836881 11.713372 10.535982 9.383838 30 C 10.270424 11.383238 11.420374 10.341313 9.107813 31 C 8.912949 10.044795 10.136576 9.106842 7.846122 32 H 8.879303 9.442923 9.191044 8.330471 7.694316 33 H 8.969995 10.022685 10.224569 9.403468 8.276934 34 H 5.160737 6.037917 5.861531 4.729855 3.552061 35 H 6.797326 8.060483 8.379224 7.515492 6.143622 36 H 2.914983 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733034 7.457228 6.460448 42 H 11.892830 12.903422 12.754390 11.557543 10.424643 43 H 10.976478 12.139622 12.262300 11.233672 9.970264 44 H 6.692575 7.867237 8.214305 7.467647 6.220857 45 H 5.283422 6.336366 6.570634 5.817286 4.652557 46 H 6.374890 7.348595 7.216823 6.058080 4.837706 47 H 6.758736 7.900328 8.039825 7.068805 5.767768 48 H 7.786837 8.873829 8.856152 7.736154 6.465975 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385289 1.380148 32 H 5.176872 5.176495 5.772262 6.334935 6.329233 33 H 3.348066 4.237493 4.660431 4.382041 3.515001 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874311 4.943878 4.031679 36 H 7.235663 8.262799 9.533166 9.935396 9.105487 37 H 8.309211 9.146086 10.504735 11.118303 10.448005 38 H 10.029803 10.650155 12.032731 12.826647 12.324532 39 H 8.139340 8.219549 9.518589 10.628908 10.574015 40 H 5.883834 6.142785 7.490307 8.483741 8.304208 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433508 5.670019 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324559 47 H 3.997924 4.616556 5.528315 5.915555 5.449093 48 H 2.664475 3.042589 3.799990 4.217541 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774547 0.000000 33 H 2.902214 4.150439 0.000000 34 H 4.417800 5.331272 5.207678 0.000000 35 H 2.797023 7.017851 4.409609 3.507370 0.000000 36 H 7.756323 9.310249 8.046194 5.279217 5.197184 37 H 9.072856 9.301145 9.026144 5.700313 6.817860 38 H 10.971864 10.242460 10.818334 7.063384 8.931859 39 H 9.411386 8.364256 9.786929 4.994586 8.045871 40 H 7.099433 7.196800 7.761672 2.742000 5.591226 41 H 3.357700 5.078587 4.931249 3.150422 4.414837 42 H 3.376613 7.025001 5.155072 6.903200 5.941828 43 H 2.128704 7.013699 3.758994 6.533451 4.522014 44 H 2.962227 5.150014 2.559375 3.528070 2.456506 45 H 4.131973 4.665050 3.718584 2.379854 3.252110 46 H 4.351668 7.432439 6.365624 2.576267 3.053654 47 H 4.501211 8.585665 6.689813 3.866915 2.513064 48 H 3.200023 7.616011 5.752989 3.671854 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843051 10.147160 7.398576 5.472366 42 H 10.990455 12.196718 13.897860 11.612053 9.505225 43 H 9.597239 11.068611 13.046741 11.520557 9.212951 44 H 5.528228 6.684845 8.665977 8.017263 5.815010 45 H 4.820974 5.454465 7.177320 6.353768 4.313766 46 H 5.806226 6.818419 8.372622 6.278691 3.955042 47 H 5.431148 6.955516 8.830809 7.476211 5.102141 48 H 6.719086 8.079679 9.865084 7.988483 5.618455 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187562 4.648970 4.321498 47 H 4.729872 6.819837 6.074910 4.773852 4.900831 48 H 3.322960 5.107478 4.707071 4.427746 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244582136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846311354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000009 0.000027 -0.000031 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 438. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000206 0.000001157 -0.000000210 2 9 0.000001260 0.000001521 0.000000495 3 9 0.000000579 0.000000448 0.000000230 4 8 -0.000000151 -0.000000141 -0.000000073 5 7 0.000001581 -0.000000253 0.000000626 6 7 0.000001015 -0.000000840 0.000000828 7 7 0.000002044 -0.000000358 0.000001376 8 7 -0.000000568 0.000000233 -0.000000406 9 7 -0.000002319 -0.000003095 -0.000000943 10 6 0.000001663 -0.000001339 0.000000777 11 6 0.000001839 0.000000048 0.000000940 12 6 0.000000822 0.000000183 0.000000442 13 6 0.000000439 0.000000282 0.000000063 14 6 -0.000000226 0.000000966 -0.000000102 15 6 -0.000000551 0.000001247 -0.000000428 16 6 -0.000000129 0.000000638 -0.000000291 17 6 -0.000000784 0.000000464 -0.000000396 18 6 -0.000000802 0.000000009 -0.000000394 19 6 -0.000002162 -0.000002424 -0.000000996 20 6 -0.000001086 -0.000000701 -0.000000489 21 6 -0.000001225 -0.000000907 -0.000000502 22 6 -0.000001377 -0.000001606 -0.000000680 23 6 -0.000001746 -0.000001951 -0.000000781 24 6 -0.000001555 -0.000001776 -0.000000503 25 6 -0.000001333 -0.000001048 -0.000000643 26 6 0.000000569 0.000000785 0.000000313 27 6 0.000000453 0.000000486 0.000000135 28 6 0.000000751 0.000000633 0.000000456 29 6 0.000001092 0.000001321 0.000000469 30 6 0.000001313 0.000001576 0.000000496 31 6 0.000001036 0.000001199 0.000000561 32 1 0.000001705 -0.000001569 0.000001062 33 1 0.000001945 0.000000482 0.000001030 34 1 -0.000000278 -0.000000258 -0.000000074 35 1 0.000000297 0.000001427 0.000000010 36 1 -0.000000742 0.000000559 -0.000000445 37 1 -0.000001022 -0.000000606 -0.000000505 38 1 -0.000001593 -0.000001671 -0.000000734 39 1 -0.000001860 -0.000001996 -0.000000802 40 1 -0.000001260 -0.000000906 -0.000000625 41 1 0.000000111 0.000000005 0.000000019 42 1 0.000001328 0.000001476 0.000000566 43 1 0.000001662 0.000001961 0.000000702 44 1 0.000001013 0.000000644 0.000000508 45 1 0.000000589 -0.000000087 0.000000370 46 1 -0.000000863 0.000000743 -0.000000525 47 1 -0.000000840 0.000001589 -0.000000603 48 1 -0.000000425 0.000001454 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000056 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 7.50D-11 DEPred=-3.40D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.14387112D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44330 0.55670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.676512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900798 8.090848 6.694012 2 9 0 -1.723571 11.016846 3.033702 3 9 0 2.311087 9.211227 -0.086308 4 8 0 1.182470 8.320953 4.470132 5 7 0 1.081530 11.278824 4.989413 6 7 0 2.355152 11.067804 5.378247 7 7 0 2.183453 13.004707 4.225259 8 7 0 -0.474355 7.323290 6.509526 9 7 0 3.564420 4.011014 12.041780 10 6 0 2.971843 12.129527 4.897516 11 6 0 1.001222 12.430688 4.301015 12 6 0 0.044777 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246130 7.079329 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169507 7.369008 8.064576 18 6 0 -0.874057 7.026976 7.792591 19 6 0 2.813719 4.524067 11.323209 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191059 6.311970 10.084734 22 6 0 0.701827 5.700195 10.942721 23 6 0 1.886969 5.155122 10.439304 24 6 0 2.162982 5.231882 9.071953 25 6 0 1.260672 5.843327 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684413 29 6 0 0.399080 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539119 2.255742 32 1 0 4.028201 12.281053 5.043837 33 1 0 0.073636 12.798906 3.895187 34 1 0 1.028593 7.882518 5.322466 35 1 0 -2.084131 8.959722 4.117378 36 1 0 -2.727616 7.220867 8.972583 37 1 0 -1.093650 6.747458 10.489825 38 1 0 0.493898 5.647074 12.001428 39 1 0 3.079466 4.810946 8.684750 40 1 0 1.467148 5.898111 7.163148 41 1 0 1.944559 8.498204 2.371685 42 1 0 0.505971 10.884641 -0.871749 43 1 0 -1.366773 11.708198 0.598870 44 1 0 -0.910053 10.827568 5.197705 45 1 0 0.190135 9.913120 6.237514 46 1 0 -0.388016 6.452608 3.714426 47 1 0 -2.155309 6.497321 3.620379 48 1 0 -1.183259 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831686 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777815 0.000000 5 N 5.378456 3.429582 5.616913 3.004803 0.000000 6 N 6.182113 4.704835 5.771498 3.121706 1.348271 7 N 7.489350 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514174 9 N 9.329668 12.577360 13.255323 9.032116 10.426969 10 C 7.350254 5.172889 5.813052 4.229628 2.074952 11 C 6.307647 3.321074 5.597257 4.117205 1.344296 12 C 3.965841 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199994 7.108103 2.962738 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942435 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173560 11.465561 12.345007 8.002623 9.420413 20 C 3.976234 7.543410 9.508922 4.793166 6.229241 21 C 4.690851 8.614029 10.868142 6.119342 7.228514 22 C 6.061819 9.833713 11.685742 6.999557 8.167445 23 C 6.750437 10.111317 11.288063 6.793365 8.237096 24 C 6.282528 9.221256 9.986534 5.628545 7.375783 25 C 4.970174 7.911070 9.025910 4.496451 6.326420 26 C 5.198969 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606996 29 C 7.731220 3.612043 2.345440 4.924647 4.942607 30 C 6.820059 2.344409 3.600930 4.776706 4.389519 31 C 5.518319 1.357313 4.053500 3.666055 3.355978 32 H 8.263892 6.222680 6.220185 4.910165 3.112923 33 H 6.232695 2.673547 5.807748 4.648886 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555263 6.063912 6.844140 37 H 4.413465 8.615001 11.380553 6.625203 7.451122 38 H 6.757563 10.685117 12.732585 8.021482 9.012784 39 H 7.105234 9.670403 9.842984 5.803598 7.712373 40 H 4.909901 7.309888 8.015210 3.633668 5.816003 41 H 6.505838 4.498556 2.585435 2.239571 3.915248 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251843 2.556107 4.497887 5.740971 5.045337 44 H 3.700221 2.319600 6.396022 3.345315 2.052662 45 H 3.617033 3.891644 6.706849 2.577473 2.053653 46 H 4.227982 4.804098 5.416706 2.555040 5.203606 47 H 3.541511 4.577847 6.407300 3.897240 5.934151 48 H 4.647019 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675352 0.000000 9 N 9.780761 11.995482 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830600 0.000000 11 C 2.202501 1.316399 5.756767 11.720936 2.080831 12 C 2.435732 3.585620 3.288212 9.919178 3.463119 13 C 3.210724 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288722 6.730882 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431951 8.090100 2.300827 7.744171 7.689362 18 C 5.708339 7.603124 1.376160 6.844832 7.014872 19 C 8.852873 11.076976 6.466732 1.158931 9.957789 20 C 6.183377 8.269087 2.455417 5.378752 7.478787 21 C 7.159062 9.206763 3.726276 4.819548 8.411608 22 C 7.906206 10.033714 4.865291 3.500815 9.112288 23 C 7.797006 10.015899 5.071484 2.586650 8.973889 24 C 6.909296 9.160113 4.230315 3.503487 8.102943 25 C 6.047939 8.252723 2.851617 4.822716 7.313944 26 C 3.660008 4.168026 4.416993 11.331581 4.287131 27 C 4.040342 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521648 12.881406 5.162895 29 C 5.607314 5.082421 7.185223 13.935878 5.627316 30 C 5.335908 4.756028 6.661274 13.759926 5.457772 31 C 4.413718 4.287569 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855703 10.843424 1.077154 33 H 3.225135 2.145373 6.092408 12.481169 3.138843 34 H 3.450930 5.364177 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315367 10.917508 6.018235 36 H 7.317972 8.950335 3.339809 7.701483 8.554820 37 H 7.529134 9.441258 4.069139 5.620881 8.761782 38 H 8.758717 10.837812 5.823075 3.479428 9.931162 39 H 7.113780 9.371639 4.865503 3.484928 8.241137 40 H 5.540772 7.723212 2.495555 5.635666 6.799098 41 H 3.976285 4.878666 4.934906 10.782836 4.541105 42 H 6.520389 5.769586 8.253938 14.945237 6.396459 43 H 6.091410 5.237913 7.413480 14.645938 6.122047 44 H 3.279005 3.905812 3.767050 10.645547 4.105402 45 H 2.599796 4.192899 2.687518 8.939248 3.800784 46 H 5.620792 7.057153 2.928845 9.535616 6.701922 47 H 6.657602 7.844540 3.443109 10.479362 7.722726 48 H 5.898797 6.796931 4.135814 11.232182 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059640 4.642828 4.775278 3.903996 4.685475 18 C 6.701334 4.261538 4.243360 3.657516 4.328798 19 C 10.728980 8.843291 8.894507 8.885684 9.193782 20 C 7.539326 5.241582 5.256564 4.914256 5.440705 21 C 8.503626 6.289259 6.503713 6.129129 6.732222 22 C 9.460520 7.365748 7.566235 7.320386 7.834974 23 C 9.560177 7.552849 7.595949 7.511334 7.870767 24 C 8.714031 6.707580 6.562467 6.562979 6.804674 25 C 7.670165 5.508665 5.308905 5.204922 5.503913 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577777 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832046 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929062 5.585211 5.825828 4.937391 5.690507 37 H 8.659617 6.449478 6.798052 6.300347 7.019204 38 H 10.274783 8.229367 8.528030 8.252158 8.814282 39 H 9.033089 7.165556 6.900360 7.033040 7.137535 40 H 7.147269 5.020224 4.586406 4.572748 4.724593 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044308 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140598 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699383 9.051039 31 C 4.495734 6.774635 6.558646 11.440324 7.717162 32 H 7.043094 8.465496 7.693705 10.053672 7.990197 33 H 5.483049 7.204116 7.028730 11.452359 8.019248 34 H 2.498467 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055451 4.635704 2.665087 3.396883 39 H 6.158813 5.871968 4.619209 2.667281 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568335 9.808872 44 H 3.049302 4.665491 4.602089 9.545805 5.747066 45 H 2.623375 3.921552 3.446823 7.860622 4.308935 46 H 2.745622 4.789290 4.146995 8.477262 5.020544 47 H 2.700051 4.528899 4.396532 9.376490 5.559692 48 H 3.427317 5.715037 5.377688 10.154608 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055100 9.015263 7.911959 6.700151 27 C 8.711422 9.628441 9.393110 8.173880 7.079434 28 C 10.088305 11.010352 10.757911 9.520390 8.445691 29 C 10.817764 11.836890 11.713371 10.535970 9.383827 30 C 10.270432 11.383243 11.420367 10.341296 9.107797 31 C 8.912956 10.044799 10.136567 9.106822 7.846104 32 H 8.879344 9.442950 9.191019 8.330400 7.694254 33 H 8.969999 10.022677 10.224532 9.403410 8.276881 34 H 5.160752 6.037928 5.861529 4.729837 3.552040 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101423 8.733039 7.457221 6.460440 42 H 11.892842 12.903432 12.754390 11.557533 10.424633 43 H 10.976484 12.139624 12.262291 11.233654 9.970247 44 H 6.692580 7.867231 8.214276 7.467599 6.220811 45 H 5.283435 6.336366 6.570603 5.817229 4.652500 46 H 6.374904 7.348615 7.216856 6.058124 4.837747 47 H 6.758737 7.900337 8.039853 7.068849 5.767810 48 H 7.786845 8.873843 8.856177 7.736187 6.466005 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235671 8.262805 9.533171 9.935401 9.105493 37 H 8.309234 9.146111 10.504759 11.118325 10.448025 38 H 10.029817 10.650174 12.032750 12.826662 12.324543 39 H 8.139312 8.219528 9.518571 10.628887 10.573988 40 H 5.883803 6.142760 7.490285 8.483719 8.304182 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324556 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902229 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756331 9.310295 8.046209 5.279227 5.197183 37 H 9.072876 9.301227 9.026175 5.700340 6.817863 38 H 10.971873 10.242512 10.818339 7.063401 8.931860 39 H 9.411357 8.364140 9.786849 4.994555 8.045866 40 H 7.099402 7.196695 7.761599 2.741954 5.591222 41 H 3.357700 5.078573 4.931272 3.150424 4.414837 42 H 3.376614 7.024972 5.155095 6.903201 5.941829 43 H 2.128704 7.013675 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432434 6.365634 2.576280 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200021 7.616003 5.753001 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452773 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843078 10.147182 7.398558 5.472342 42 H 10.990460 12.196739 13.897876 11.612034 9.505205 43 H 9.597245 11.068629 13.046749 11.520529 9.212924 44 H 5.528249 6.684874 8.665982 8.017199 5.814946 45 H 4.821006 5.454509 7.177334 6.353690 4.313682 46 H 5.806218 6.818424 8.372638 6.278743 3.955097 47 H 5.431127 6.955500 8.830810 7.476268 5.102202 48 H 6.719075 8.079679 9.865094 7.988523 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322963 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246143943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847873180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 -0.000015 0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 1763. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 0.000001200 -0.000000250 2 9 0.000001205 0.000001541 0.000000544 3 9 0.000000533 0.000000458 0.000000261 4 8 -0.000000061 -0.000000159 -0.000000014 5 7 0.000001251 -0.000000214 0.000000682 6 7 0.000001201 -0.000000888 0.000000748 7 7 0.000002053 -0.000000514 0.000001140 8 7 -0.000000619 0.000000074 -0.000000219 9 7 -0.000002303 -0.000003107 -0.000000948 10 6 0.000001678 -0.000001116 0.000001013 11 6 0.000001801 -0.000000009 0.000000955 12 6 0.000000782 0.000000162 0.000000439 13 6 0.000000357 0.000000469 0.000000170 14 6 -0.000000037 0.000000965 -0.000000136 15 6 -0.000000556 0.000001185 -0.000000434 16 6 -0.000000279 0.000000718 -0.000000213 17 6 -0.000000514 0.000000482 -0.000000382 18 6 -0.000000768 -0.000000022 -0.000000441 19 6 -0.000002057 -0.000002551 -0.000000869 20 6 -0.000001117 -0.000000656 -0.000000598 21 6 -0.000001177 -0.000000880 -0.000000593 22 6 -0.000001524 -0.000001488 -0.000000647 23 6 -0.000001762 -0.000001910 -0.000000771 24 6 -0.000001672 -0.000001705 -0.000000793 25 6 -0.000001365 -0.000001098 -0.000000584 26 6 0.000000602 0.000000707 0.000000286 27 6 0.000000461 0.000000453 0.000000173 28 6 0.000000668 0.000000768 0.000000289 29 6 0.000001157 0.000001241 0.000000524 30 6 0.000001345 0.000001524 0.000000536 31 6 0.000001084 0.000001248 0.000000414 32 1 0.000001736 -0.000001574 0.000001072 33 1 0.000002034 0.000000489 0.000001037 34 1 -0.000000289 -0.000000275 -0.000000137 35 1 0.000000237 0.000001440 0.000000004 36 1 -0.000000745 0.000000540 -0.000000446 37 1 -0.000001015 -0.000000565 -0.000000484 38 1 -0.000001570 -0.000001661 -0.000000700 39 1 -0.000001829 -0.000002051 -0.000000789 40 1 -0.000001270 -0.000000946 -0.000000571 41 1 0.000000121 0.000000018 0.000000066 42 1 0.000001330 0.000001461 0.000000605 43 1 0.000001643 0.000001961 0.000000707 44 1 0.000001084 0.000000625 0.000000515 45 1 0.000000600 -0.000000113 0.000000310 46 1 -0.000000879 0.000000763 -0.000000535 47 1 -0.000000858 0.000001579 -0.000000594 48 1 -0.000000398 0.000001431 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001036 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 0.000000025 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -5.91D-12 DEPred=-3.68D-11 R= 1.61D-01 Trust test= 1.61D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.52946762D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68450 0.31550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 -0.00000 0.00000 0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 -0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 -0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 -0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.151911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090857 6.694015 2 9 0 -1.723576 11.016840 3.033698 3 9 0 2.311093 9.211231 -0.086304 4 8 0 1.182472 8.320959 4.470135 5 7 0 1.081524 11.278829 4.989414 6 7 0 2.355145 11.067814 5.378254 7 7 0 2.183445 13.004713 4.225259 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564415 4.010999 12.041775 10 6 0 2.971835 12.129537 4.897522 11 6 0 1.001215 12.430691 4.301011 12 6 0 0.044772 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252289 8.309443 4.388234 15 6 0 -1.246122 7.079326 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169502 7.369017 8.064579 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813715 4.524055 11.323205 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191048 6.311986 10.084736 22 6 0 0.701835 5.700207 10.942722 23 6 0 1.886967 5.155114 10.439301 24 6 0 2.162972 5.231859 9.071947 25 6 0 1.260663 5.843308 8.221571 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216698 9.193197 1.985004 28 6 0 1.305871 9.653689 0.684415 29 6 0 0.399082 10.549144 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028191 12.281067 5.043848 33 1 0 0.073631 12.798905 3.895179 34 1 0 1.028594 7.882522 5.322469 35 1 0 -2.084130 8.959718 4.117375 36 1 0 -2.727610 7.220879 8.972587 37 1 0 -1.093631 6.747490 10.489830 38 1 0 0.493914 5.647098 12.001431 39 1 0 3.079448 4.810908 8.684741 40 1 0 1.467132 5.898080 7.163142 41 1 0 1.944564 8.498210 2.371689 42 1 0 0.505973 10.884638 -0.871750 43 1 0 -1.366776 11.708191 0.598864 44 1 0 -0.910059 10.827568 5.197701 45 1 0 0.190128 9.913124 6.237514 46 1 0 -0.388008 6.452608 3.714430 47 1 0 -2.155300 6.497316 3.620379 48 1 0 -1.183250 7.378023 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777815 0.000000 5 N 5.378445 3.429584 5.616914 3.004802 0.000000 6 N 6.182101 4.704838 5.771503 3.121707 1.348271 7 N 7.489340 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810611 4.514178 9 N 9.329667 12.577366 13.255321 9.032117 10.426980 10 C 7.350243 5.172892 5.813056 4.229627 2.074952 11 C 6.307638 3.321076 5.597253 4.117202 1.344296 12 C 3.965831 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753688 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481897 5.006191 5.942427 18 C 2.538971 6.267994 8.774572 4.116114 5.455302 19 C 8.173560 11.465566 12.345005 8.002625 9.420423 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690852 8.614026 10.868137 6.119336 7.228505 22 C 6.061819 9.833712 11.685736 6.999553 8.167440 23 C 6.750437 10.111321 11.288061 6.793366 8.237104 24 C 6.282527 9.221265 9.986537 5.628551 7.375802 25 C 4.970173 7.911078 9.025913 4.496458 6.326438 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942609 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518315 1.357313 4.053500 3.666055 3.355980 32 H 8.263881 6.222684 6.220191 4.910165 3.112923 33 H 6.232688 2.673547 5.807741 4.648882 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063909 6.844131 37 H 4.413466 8.614993 11.380544 6.625192 7.451101 38 H 6.757563 10.685113 12.732578 8.021475 9.012773 39 H 7.105233 9.670415 9.842990 5.803609 7.712403 40 H 4.909900 7.309900 8.015217 3.633684 5.816034 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902533 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700212 2.319600 6.396021 3.345315 2.052662 45 H 3.617022 3.891644 6.706849 2.577473 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541520 4.577847 6.407301 3.897240 5.934151 48 H 4.647024 3.727068 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675355 0.000000 9 N 9.780771 11.995495 7.608463 0.000000 10 C 1.318584 1.356256 6.129829 10.830612 0.000000 11 C 2.202501 1.316399 5.756770 11.720948 2.080831 12 C 2.435732 3.585620 3.288216 9.919187 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012689 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176395 17 C 6.431941 8.090092 2.300827 7.744171 7.689352 18 C 5.708336 7.603122 1.376160 6.844831 7.014869 19 C 8.852882 11.076987 6.466732 1.158931 9.957799 20 C 6.183378 8.269089 2.455417 5.378751 7.478787 21 C 7.159048 9.206752 3.726275 4.819549 8.411594 22 C 7.906197 10.033708 4.865290 3.500815 9.112279 23 C 7.797012 10.015908 5.071484 2.586650 8.973896 24 C 6.909318 9.160135 4.230316 3.503487 8.102965 25 C 6.047959 8.252743 2.851618 4.822716 7.313965 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525594 5.179528 11.554462 4.492812 28 C 5.013267 4.953491 6.521647 12.881406 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756030 6.661275 13.759929 5.457777 31 C 4.413722 4.287571 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855705 10.843436 1.077154 33 H 3.225135 2.145373 6.092411 12.481182 3.138843 34 H 3.450932 5.364177 1.995170 8.158931 4.689765 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317960 8.950325 3.339809 7.701482 8.554808 37 H 7.529108 9.441235 4.069136 5.620881 8.761755 38 H 8.758700 10.837798 5.823074 3.479429 9.931144 39 H 7.113814 9.371673 4.865504 3.484928 8.241174 40 H 5.540807 7.723244 2.495556 5.635666 6.799134 41 H 3.976289 4.878663 4.934906 10.782835 4.541107 42 H 6.520395 5.769587 8.253938 14.945238 6.396464 43 H 6.091415 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645557 4.105402 45 H 2.599795 4.192899 2.687523 8.939259 3.800783 46 H 5.620794 7.057152 2.928839 9.535606 6.701923 47 H 6.657604 7.844540 3.443105 10.479352 7.722727 48 H 5.898799 6.796931 4.135811 11.232175 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059634 4.642821 4.775276 3.903996 4.685478 18 C 6.701333 4.261538 4.243359 3.657515 4.328797 19 C 10.728991 8.843299 8.894510 8.885683 9.193775 20 C 7.539329 5.241584 5.256565 4.914256 5.440701 21 C 8.503618 6.289253 6.503709 6.129127 6.732221 22 C 9.460516 7.365745 7.566232 7.320384 7.834971 23 C 9.560186 7.552856 7.595951 7.511333 7.870761 24 C 8.714051 6.707596 6.562475 6.562979 6.804665 25 C 7.670183 5.508681 5.308913 5.204922 5.503904 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929054 5.585203 5.825824 4.937391 5.690511 37 H 8.659598 6.449463 6.798042 6.300344 7.019205 38 H 10.274773 8.229360 8.528024 8.252156 8.814281 39 H 9.033119 7.165578 6.900372 7.033041 7.137524 40 H 7.147298 5.020249 4.586421 4.572749 4.724580 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511965 12.922799 9.527378 30 C 5.825088 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774633 6.558646 11.440327 7.717163 32 H 7.043092 8.465485 7.693701 10.053681 7.990196 33 H 5.483049 7.204112 7.028731 11.452370 8.019252 34 H 2.498466 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568338 9.808873 44 H 3.049301 4.665486 4.602090 9.545815 5.747070 45 H 2.623373 3.921543 3.446822 7.860632 4.308939 46 H 2.745621 4.789292 4.146992 8.477252 5.020539 47 H 2.700052 4.528904 4.396531 9.376481 5.559688 48 H 3.427317 5.715039 5.377687 10.154600 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012197 9.055096 9.015265 7.911965 6.700158 27 C 8.711417 9.628436 9.393110 8.173885 7.079439 28 C 10.088300 11.010348 10.757911 9.520394 8.445695 29 C 10.817759 11.836886 11.713371 10.535975 9.383832 30 C 10.270428 11.383240 11.420369 10.341302 9.107803 31 C 8.912953 10.044797 10.136569 9.106829 7.846110 32 H 8.879328 9.442938 9.191025 8.330423 7.694275 33 H 8.969994 10.022676 10.224542 9.403428 8.276898 34 H 5.160746 6.037924 5.861529 4.729843 3.552048 35 H 6.797326 8.060483 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264310 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296476 9.101418 8.733038 7.457225 6.460444 42 H 11.892838 12.903428 12.754390 11.557538 10.424637 43 H 10.976481 12.139622 12.262294 11.233660 9.970253 44 H 6.692576 7.867230 8.214284 7.467614 6.220826 45 H 5.283428 6.336364 6.570611 5.817247 4.652519 46 H 6.374902 7.348611 7.216848 6.058112 4.837735 47 H 6.758738 7.900336 8.039846 7.068836 5.767798 48 H 7.786844 8.873840 8.856170 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515015 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235668 8.262804 9.533170 9.935400 9.105491 37 H 8.309225 9.146101 10.504750 11.118317 10.448017 38 H 10.029811 10.650167 12.032743 12.826656 12.324538 39 H 8.139323 8.219536 9.518578 10.628896 10.573998 40 H 5.883815 6.142770 7.490295 8.483728 8.304193 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721984 5.487676 5.324556 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331267 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310281 8.046204 5.279224 5.197183 37 H 9.072867 9.301196 9.026159 5.700330 6.817860 38 H 10.971869 10.242491 10.818332 7.063395 8.931859 39 H 9.411367 8.364179 9.786876 4.994566 8.045868 40 H 7.099414 7.196732 7.761624 2.741971 5.591224 41 H 3.357700 5.078576 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155090 6.903201 5.941829 43 H 2.128704 7.013682 3.759004 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379849 3.252111 46 H 4.351665 7.432435 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279476 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843068 10.147175 7.398566 5.472352 42 H 10.990458 12.196731 13.897870 11.612042 9.505214 43 H 9.597243 11.068621 13.046745 11.520539 9.212935 44 H 5.528242 6.684861 8.665977 8.017220 5.814968 45 H 4.820996 5.454491 7.177326 6.353716 4.313711 46 H 5.806221 6.818424 8.372636 6.278728 3.955080 47 H 5.431134 6.955507 8.830812 7.476250 5.102182 48 H 6.719078 8.079680 9.865093 7.988512 5.618482 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107478 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245782749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847511985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3535 3344. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001165 -0.000000230 2 9 0.000001232 0.000001535 0.000000529 3 9 0.000000534 0.000000455 0.000000253 4 8 -0.000000057 -0.000000146 -0.000000025 5 7 0.000001325 -0.000000248 0.000000712 6 7 0.000001153 -0.000000885 0.000000686 7 7 0.000002110 -0.000000515 0.000001185 8 7 -0.000000599 0.000000139 -0.000000318 9 7 -0.000002369 -0.000003042 -0.000001010 10 6 0.000001644 -0.000001104 0.000000983 11 6 0.000001816 -0.000000003 0.000000984 12 6 0.000000805 0.000000186 0.000000429 13 6 0.000000339 0.000000411 0.000000149 14 6 -0.000000058 0.000000976 -0.000000124 15 6 -0.000000564 0.000001205 -0.000000415 16 6 -0.000000256 0.000000694 -0.000000214 17 6 -0.000000638 0.000000493 -0.000000384 18 6 -0.000000778 -0.000000015 -0.000000442 19 6 -0.000001867 -0.000002693 -0.000000691 20 6 -0.000001118 -0.000000674 -0.000000519 21 6 -0.000001215 -0.000000888 -0.000000587 22 6 -0.000001624 -0.000001462 -0.000000646 23 6 -0.000001795 -0.000001881 -0.000000812 24 6 -0.000001614 -0.000001697 -0.000000833 25 6 -0.000001361 -0.000001066 -0.000000636 26 6 0.000000628 0.000000706 0.000000278 27 6 0.000000462 0.000000443 0.000000177 28 6 0.000000717 0.000000709 0.000000331 29 6 0.000001150 0.000001264 0.000000491 30 6 0.000001318 0.000001551 0.000000539 31 6 0.000001026 0.000001272 0.000000464 32 1 0.000001727 -0.000001578 0.000001062 33 1 0.000001994 0.000000506 0.000001030 34 1 -0.000000290 -0.000000277 -0.000000124 35 1 0.000000248 0.000001440 0.000000003 36 1 -0.000000741 0.000000538 -0.000000447 37 1 -0.000001016 -0.000000600 -0.000000493 38 1 -0.000001579 -0.000001690 -0.000000670 39 1 -0.000001787 -0.000002036 -0.000000790 40 1 -0.000001253 -0.000000921 -0.000000590 41 1 0.000000108 0.000000020 0.000000056 42 1 0.000001333 0.000001470 0.000000582 43 1 0.000001648 0.000001966 0.000000710 44 1 0.000001058 0.000000632 0.000000509 45 1 0.000000600 -0.000000124 0.000000336 46 1 -0.000000873 0.000000758 -0.000000535 47 1 -0.000000854 0.000001578 -0.000000596 48 1 -0.000000400 0.000001434 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003042 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000031 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -8.64D-12 DEPred=-6.15D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.03787773D-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= 1.67554884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -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 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.539635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900811 8.090820 6.694003 2 9 0 -1.723561 11.016859 3.033715 3 9 0 2.311069 9.211218 -0.086319 4 8 0 1.182463 8.320937 4.470122 5 7 0 1.081548 11.278810 4.989410 6 7 0 2.355173 11.067777 5.378227 7 7 0 2.183474 13.004693 4.225260 8 7 0 -0.474357 7.323298 6.509529 9 7 0 3.564432 4.011056 12.041795 10 6 0 2.971866 12.129499 4.897497 11 6 0 1.001240 12.430682 4.301025 12 6 0 0.044791 10.309812 5.235369 13 6 0 0.064244 9.133167 4.230339 14 6 0 -1.252297 8.309449 4.388236 15 6 0 -1.246150 7.079338 3.480125 16 6 0 -1.420548 7.885671 5.816485 17 6 0 -2.169520 7.368981 8.064567 18 6 0 -0.874064 7.026969 7.792589 19 6 0 2.813728 4.524100 11.323221 20 6 0 0.071476 6.388579 8.713490 21 6 0 -0.191085 6.311931 10.084729 22 6 0 0.701804 5.700166 10.942719 23 6 0 1.886974 5.155144 10.439312 24 6 0 2.163010 5.231944 9.071968 25 6 0 1.260695 5.843378 8.221587 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216685 9.193187 1.984995 28 6 0 1.305856 9.653685 0.684408 29 6 0 0.399074 10.549152 0.148837 30 6 0 -0.633363 11.001711 0.958265 31 6 0 -0.719152 10.539127 2.255749 32 1 0 4.028227 12.281016 5.043807 33 1 0 0.073652 12.798910 3.895212 34 1 0 1.028590 7.882508 5.322461 35 1 0 -2.084133 8.959735 4.117386 36 1 0 -2.727634 7.220830 8.972570 37 1 0 -1.093699 6.747378 10.489813 38 1 0 0.493857 5.647014 12.001421 39 1 0 3.079515 4.811046 8.684772 40 1 0 1.467190 5.898192 7.163165 41 1 0 1.944546 8.498189 2.371673 42 1 0 0.505963 10.884651 -0.871747 43 1 0 -1.366767 11.708218 0.598883 44 1 0 -0.910036 10.827566 5.197713 45 1 0 0.190151 9.913109 6.237514 46 1 0 -0.388039 6.452610 3.714412 47 1 0 -2.155332 6.497336 3.620377 48 1 0 -1.183284 7.378041 2.435284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831700 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378485 3.429578 5.616911 3.004806 0.000000 6 N 6.182144 4.704828 5.771483 3.121703 1.348271 7 N 7.489379 4.542707 5.744253 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329669 12.577347 13.255329 9.032114 10.426941 10 C 7.350286 5.172881 5.813041 4.229628 2.074951 11 C 6.307674 3.321071 5.597266 4.117212 1.344296 12 C 3.965868 2.911059 5.887554 2.415683 1.440250 13 C 3.993455 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790717 2.436164 3.824310 15 C 3.753666 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296270 17 C 1.712975 6.230198 9.481901 5.006200 5.942457 18 C 2.538971 6.267994 8.774577 4.116119 5.455307 19 C 8.173561 11.465549 12.345013 8.002622 9.420388 20 C 3.976234 7.543406 9.508927 4.793168 6.229235 21 C 4.690850 8.614036 10.868157 6.119358 7.228537 22 C 6.061819 9.833716 11.685756 6.999570 8.167457 23 C 6.750438 10.111307 11.288069 6.793364 8.237076 24 C 6.282529 9.221235 9.986529 5.628528 7.375732 25 C 4.970175 7.911050 9.025903 4.496432 6.326372 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659863 28 C 7.500255 4.068765 1.341734 4.015355 4.606993 29 C 7.731225 3.612043 2.345440 4.924647 4.942603 30 C 6.820066 2.344410 3.600930 4.776706 4.389515 31 C 5.518328 1.357313 4.053500 3.666055 3.355973 32 H 8.263925 6.222671 6.220167 4.910164 3.112923 33 H 6.232718 2.673549 5.807767 4.648896 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087050 3.347109 4.019959 36 H 2.445146 7.119550 10.555266 6.063920 6.844167 37 H 4.413464 8.615021 11.380577 6.625231 7.451175 38 H 6.757562 10.685126 12.732606 8.021502 9.012813 39 H 7.105236 9.670372 9.842970 5.803569 7.712298 40 H 4.909905 7.309857 8.015192 3.633627 5.815925 41 H 6.505841 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902526 43 H 7.251851 2.556108 4.497887 5.740971 5.045331 44 H 3.700249 2.319600 6.396022 3.345315 2.052662 45 H 3.617066 3.891644 6.706848 2.577473 2.053653 46 H 4.227969 4.804095 5.416701 2.555038 5.203606 47 H 3.541484 4.577848 6.407300 3.897239 5.934150 48 H 4.647003 3.727065 4.682897 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780734 11.995448 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830570 0.000000 11 C 2.202501 1.316399 5.756757 11.720904 2.080831 12 C 2.435731 3.585620 3.288201 9.919155 3.463119 13 C 3.210719 4.413601 2.959802 9.975279 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288744 6.730879 16 C 4.957211 6.459517 1.300712 8.866632 6.176400 17 C 6.431980 8.090123 2.300827 7.744173 7.689390 18 C 5.708348 7.603128 1.376160 6.844833 7.014880 19 C 8.852849 11.076946 6.466733 1.158931 9.957762 20 C 6.183376 8.269081 2.455417 5.378752 7.478785 21 C 7.159096 9.206789 3.726279 4.819549 8.411642 22 C 7.906229 10.033729 4.865293 3.500815 9.112311 23 C 7.796988 10.015876 5.071485 2.586650 8.973869 24 C 6.909240 9.160056 4.230314 3.503488 8.102883 25 C 6.047886 8.252671 2.851615 4.822717 7.313891 26 C 3.659998 4.168028 4.416991 11.331576 4.287124 27 C 4.040330 4.525599 5.179529 11.554463 4.492801 28 C 5.013248 4.953494 6.521648 12.881408 5.162884 29 C 5.607300 5.082420 7.185223 13.935876 5.627303 30 C 5.335895 4.756024 6.661272 13.759920 5.457759 31 C 4.413708 4.287567 5.338177 12.519246 4.809546 32 H 2.093536 2.144024 6.855697 10.843394 1.077154 33 H 3.225135 2.145373 6.092397 12.481136 3.138843 34 H 3.450923 5.364176 1.995169 8.158927 4.689760 35 H 5.073559 5.880969 3.315367 10.917508 6.018231 36 H 7.318007 8.950363 3.339809 7.701486 8.554855 37 H 7.529202 9.441318 4.069143 5.620881 8.761852 38 H 8.758760 10.837847 5.823078 3.479429 9.931207 39 H 7.113690 9.371552 4.865500 3.484929 8.241043 40 H 5.540680 7.723128 2.495550 5.635666 6.799007 41 H 3.976275 4.878673 4.934908 10.782841 4.541100 42 H 6.520374 5.769584 8.253938 14.945236 6.396444 43 H 6.091398 5.237907 7.413478 14.645930 6.122034 44 H 3.279006 3.905810 3.767038 10.645522 4.105402 45 H 2.599799 4.192898 2.687505 8.939221 3.800786 46 H 5.620788 7.057155 2.928862 9.535645 6.701919 47 H 6.657599 7.844541 3.443122 10.479388 7.722724 48 H 5.898792 6.796932 4.135825 11.232206 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059659 4.642846 4.775286 3.903996 4.685468 18 C 6.701335 4.261540 4.243362 3.657517 4.328803 19 C 10.728951 8.843270 8.894501 8.885687 9.193802 20 C 7.539318 5.241574 5.256563 4.914258 5.440716 21 C 8.503645 6.289274 6.503726 6.129133 6.732226 22 C 9.460529 7.365755 7.566243 7.320390 7.834982 23 C 9.560154 7.552831 7.595943 7.511336 7.870786 24 C 8.713979 6.707539 6.562449 6.562980 6.804700 25 C 7.670117 5.508625 5.308886 5.204922 5.503938 26 C 3.274634 2.526941 1.516902 2.515737 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573419 28 C 4.569947 4.767812 3.792909 4.697814 4.577775 29 C 4.598198 5.104470 4.333103 5.071075 5.083685 30 C 3.985966 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681042 4.707067 5.884529 34 H 4.661541 2.620543 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929085 5.585232 5.825837 4.937390 5.690497 37 H 8.659666 6.449517 6.798077 6.300354 7.019200 38 H 10.274808 8.229386 8.528045 8.252163 8.814287 39 H 9.033012 7.165498 6.900331 7.033039 7.137568 40 H 7.147194 5.020160 4.586371 4.572746 4.724628 41 H 4.480705 3.884817 2.719075 3.784436 3.663652 42 H 5.421538 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044307 4.676125 5.091555 5.453680 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165372 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727870 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379022 28 C 6.074320 8.471413 7.885297 11.906748 8.755042 29 C 6.521303 8.908981 8.511968 12.922796 9.527380 30 C 5.825090 8.127486 7.909772 12.699378 9.051038 31 C 4.495735 6.774641 6.558647 11.440317 7.717160 32 H 7.043099 8.465527 7.693716 10.053646 7.990198 33 H 5.483051 7.204129 7.028728 11.452328 8.019236 34 H 2.498469 4.243909 3.233198 7.104558 3.827136 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595802 2.931685 37 H 4.821052 2.724996 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871972 4.619209 2.667282 3.396724 40 H 3.755350 4.025097 2.674282 4.583378 2.142896 41 H 4.854458 7.114048 6.284535 9.832552 6.941000 42 H 7.578771 9.968743 9.584200 13.946312 10.596235 43 H 6.468240 8.672360 8.596874 13.568328 9.808870 44 H 3.049303 4.665507 4.602088 9.545782 5.747056 45 H 2.623380 3.921576 3.446826 7.860597 4.308926 46 H 2.745623 4.789286 4.147003 8.477290 5.020561 47 H 2.700050 4.528883 4.396534 9.376514 5.559703 48 H 3.427316 5.715029 5.377693 10.154630 6.478373 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012214 9.055109 9.015260 7.911943 6.700136 27 C 8.711437 9.628453 9.393111 8.173870 7.079423 28 C 10.088318 11.010365 10.757914 9.520381 8.445682 29 C 10.817776 11.836900 11.713370 10.535959 9.383816 30 C 10.270442 11.383250 11.420363 10.341281 9.107783 31 C 8.912966 10.044805 10.136561 9.106805 7.846087 32 H 8.879384 9.442978 9.191000 8.330338 7.694199 33 H 8.970011 10.022679 10.224507 9.403361 8.276836 34 H 5.160767 6.037939 5.861527 4.729821 3.552022 35 H 6.797328 8.060484 8.379221 7.515486 6.143616 36 H 2.914974 4.237328 5.264313 5.280525 4.285804 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296497 9.101438 8.733044 7.457214 6.460431 42 H 11.892854 12.903442 12.754390 11.557523 10.424623 43 H 10.976493 12.139630 12.262285 11.233638 9.970232 44 H 6.692590 7.867233 8.214255 7.467560 6.220773 45 H 5.283453 6.336373 6.570581 5.817182 4.652453 46 H 6.374913 7.348630 7.216882 6.058158 4.837780 47 H 6.758733 7.900341 8.039874 7.068885 5.767845 48 H 7.786851 8.873853 8.856196 7.736213 6.466028 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176849 5.176465 5.772220 6.334890 6.329194 33 H 3.348098 4.237534 4.660476 4.382082 3.515033 34 H 3.182844 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235678 8.262810 9.533176 9.935406 9.105499 37 H 8.309257 9.146135 10.504782 11.118347 10.448047 38 H 10.029833 10.650192 12.032769 12.826679 12.324557 39 H 8.139287 8.219507 9.518552 10.628867 10.573964 40 H 5.883773 6.142735 7.490264 8.483697 8.304157 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616183 4.721978 5.487670 5.324552 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217540 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902240 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507373 0.000000 36 H 7.756338 9.310334 8.046226 5.279236 5.197181 37 H 9.072897 9.301304 9.026212 5.700365 6.817867 38 H 10.971886 10.242565 10.818355 7.063418 8.931862 39 H 9.411330 8.364038 9.786780 4.994528 8.045862 40 H 7.099374 7.196599 7.761532 2.741911 5.591218 41 H 3.357700 5.078563 4.931290 3.150426 4.414838 42 H 3.376614 7.024952 5.155112 6.903202 5.941830 43 H 2.128704 7.013658 3.759017 6.533450 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456503 45 H 4.131972 4.665056 3.718575 2.379840 3.252112 46 H 4.351661 7.432429 6.365640 2.576290 3.053653 47 H 4.501212 8.585657 6.689824 3.866931 2.513065 48 H 3.200019 7.615996 5.753008 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279457 0.000000 38 H 4.693488 2.452773 0.000000 39 H 6.293875 4.941991 4.287730 0.000000 40 H 4.756034 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843103 10.147204 7.398540 5.472317 42 H 10.990464 12.196761 13.897892 11.612015 9.505185 43 H 9.597252 11.068649 13.046761 11.520504 9.212899 44 H 5.528268 6.684907 8.665995 8.017145 5.814889 45 H 4.821033 5.454555 7.177355 6.353624 4.313608 46 H 5.806211 6.818424 8.372648 6.278786 3.955143 47 H 5.431108 6.955483 8.830806 7.476315 5.102253 48 H 6.719065 8.079678 9.865101 7.988556 5.618525 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380576 6.440114 6.187555 4.648968 4.321504 47 H 4.729871 6.819839 6.074912 4.773850 4.900837 48 H 3.322965 5.107477 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246164871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847894136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000017 0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 0.000001170 -0.000000259 2 9 0.000001241 0.000001519 0.000000526 3 9 0.000000529 0.000000455 0.000000250 4 8 0.000000026 -0.000000133 0.000000036 5 7 0.000001029 -0.000000182 0.000000776 6 7 0.000001244 -0.000000971 0.000000599 7 7 0.000002122 -0.000000699 0.000001051 8 7 -0.000000577 0.000000034 -0.000000349 9 7 -0.000002321 -0.000003062 -0.000000980 10 6 0.000001680 -0.000000804 0.000001118 11 6 0.000001847 -0.000000100 0.000001002 12 6 0.000000872 0.000000211 0.000000397 13 6 0.000000227 0.000000496 0.000000152 14 6 0.000000054 0.000001020 -0.000000109 15 6 -0.000000618 0.000001184 -0.000000402 16 6 -0.000000491 0.000000775 -0.000000220 17 6 -0.000000608 0.000000555 -0.000000375 18 6 -0.000000761 -0.000000042 -0.000000385 19 6 -0.000002113 -0.000002578 -0.000000903 20 6 -0.000001099 -0.000000671 -0.000000523 21 6 -0.000001169 -0.000000885 -0.000000578 22 6 -0.000001508 -0.000001480 -0.000000707 23 6 -0.000001705 -0.000001921 -0.000000726 24 6 -0.000001720 -0.000001691 -0.000000764 25 6 -0.000001304 -0.000001146 -0.000000590 26 6 0.000000641 0.000000694 0.000000207 27 6 0.000000420 0.000000421 0.000000284 28 6 0.000000709 0.000000767 0.000000223 29 6 0.000001150 0.000001254 0.000000505 30 6 0.000001287 0.000001514 0.000000658 31 6 0.000001060 0.000001302 0.000000382 32 1 0.000001738 -0.000001592 0.000001080 33 1 0.000002054 0.000000516 0.000001036 34 1 -0.000000286 -0.000000310 -0.000000160 35 1 0.000000241 0.000001411 0.000000010 36 1 -0.000000728 0.000000517 -0.000000438 37 1 -0.000001009 -0.000000546 -0.000000483 38 1 -0.000001567 -0.000001659 -0.000000680 39 1 -0.000001816 -0.000002061 -0.000000788 40 1 -0.000001271 -0.000000950 -0.000000593 41 1 0.000000123 0.000000033 0.000000087 42 1 0.000001347 0.000001463 0.000000581 43 1 0.000001648 0.000001957 0.000000708 44 1 0.000001073 0.000000625 0.000000513 45 1 0.000000608 -0.000000158 0.000000323 46 1 -0.000000868 0.000000755 -0.000000542 47 1 -0.000000836 0.000001586 -0.000000596 48 1 -0.000000375 0.000001407 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000043 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.36D-11 DEPred=-1.54D-11 R=-8.86D-01 Trust test=-8.86D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.86744207D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38249 0.61751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.399293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090845 6.694012 2 9 0 -1.723570 11.016848 3.033704 3 9 0 2.311083 9.211224 -0.086310 4 8 0 1.182469 8.320952 4.470131 5 7 0 1.081533 11.278823 4.989412 6 7 0 2.355155 11.067802 5.378245 7 7 0 2.183456 13.004706 4.225257 8 7 0 -0.474355 7.323292 6.509528 9 7 0 3.564421 4.011017 12.041782 10 6 0 2.971846 12.129524 4.897513 11 6 0 1.001225 12.430688 4.301014 12 6 0 0.044779 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252292 8.309446 4.388236 15 6 0 -1.246132 7.079331 3.480130 16 6 0 -1.420544 7.885673 5.816486 17 6 0 -2.169508 7.369005 8.064575 18 6 0 -0.874058 7.026976 7.792591 19 6 0 2.813720 4.524069 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191064 6.311962 10.084733 22 6 0 0.701822 5.700188 10.942721 23 6 0 1.886970 5.155124 10.439304 24 6 0 2.162987 5.231893 9.071955 25 6 0 1.260676 5.843337 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305865 9.653686 0.684412 29 6 0 0.399078 10.549145 0.148834 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028204 12.281049 5.043833 33 1 0 0.073640 12.798907 3.895188 34 1 0 1.028593 7.882518 5.322466 35 1 0 -2.084131 8.959725 4.117380 36 1 0 -2.727618 7.220863 8.972582 37 1 0 -1.093659 6.747442 10.489824 38 1 0 0.493890 5.647059 12.001426 39 1 0 3.079475 4.810964 8.684753 40 1 0 1.467156 5.898127 7.163151 41 1 0 1.944557 8.498202 2.371684 42 1 0 0.505969 10.884640 -0.871750 43 1 0 -1.366773 11.708200 0.598870 44 1 0 -0.910051 10.827569 5.197705 45 1 0 0.190137 9.913120 6.237514 46 1 0 -0.388019 6.452609 3.714425 47 1 0 -2.155312 6.497324 3.620380 48 1 0 -1.183262 7.378029 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777815 0.000000 5 N 5.378460 3.429582 5.616913 3.004803 0.000000 6 N 6.182117 4.704835 5.771497 3.121706 1.348271 7 N 7.489354 4.542712 5.744250 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577360 13.255324 9.032116 10.426968 10 C 7.350258 5.172888 5.813052 4.229627 2.074951 11 C 6.307651 3.321074 5.597257 4.117205 1.344296 12 C 3.965844 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824311 15 C 3.753680 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230191 9.481898 5.006194 5.942438 18 C 2.538971 6.267994 8.774574 4.116116 5.455305 19 C 8.173561 11.465561 12.345008 8.002624 9.420412 20 C 3.976234 7.543410 9.508923 4.793167 6.229242 21 C 4.690851 8.614032 10.868145 6.119345 7.228520 22 C 6.061819 9.833715 11.685744 6.999560 8.167450 23 C 6.750437 10.111317 11.288063 6.793365 8.237096 24 C 6.282528 9.221253 9.986532 5.628542 7.375776 25 C 4.970174 7.911067 9.025908 4.496447 6.326413 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659865 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820060 2.344409 3.600930 4.776706 4.389519 31 C 5.518320 1.357313 4.053500 3.666055 3.355978 32 H 8.263896 6.222679 6.220185 4.910164 3.112923 33 H 6.232699 2.673547 5.807749 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119543 10.555263 6.063913 6.844144 37 H 4.413465 8.615007 11.380558 6.625208 7.451134 38 H 6.757563 10.685121 12.732589 8.021487 9.012793 39 H 7.105234 9.670398 9.842980 5.803593 7.712362 40 H 4.909902 7.309882 8.015205 3.633660 5.815990 41 H 6.505838 4.498556 2.585435 2.239571 3.915248 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396022 3.345315 2.052662 45 H 3.617037 3.891644 6.706849 2.577473 2.053653 46 H 4.227980 4.804097 5.416705 2.555040 5.203606 47 H 3.541507 4.577847 6.407300 3.897239 5.934151 48 H 4.647017 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675351 0.000000 9 N 9.780760 11.995480 7.608464 0.000000 10 C 1.318584 1.356256 6.129825 10.830599 0.000000 11 C 2.202501 1.316399 5.756766 11.720934 2.080831 12 C 2.435732 3.585620 3.288211 9.919177 3.463119 13 C 3.210723 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135666 10.288724 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176397 17 C 6.431955 8.090104 2.300827 7.744172 7.689366 18 C 5.708341 7.603125 1.376160 6.844832 7.014873 19 C 8.852872 11.076974 6.466732 1.158931 9.957787 20 C 6.183378 8.269088 2.455417 5.378752 7.478787 21 C 7.159069 9.206770 3.726277 4.819549 8.411616 22 C 7.906212 10.033720 4.865292 3.500815 9.112295 23 C 7.797005 10.015898 5.071485 2.586650 8.973888 24 C 6.909288 9.160105 4.230315 3.503487 8.102934 25 C 6.047930 8.252715 2.851617 4.822717 7.313936 26 C 3.660008 4.168026 4.416993 11.331581 4.287131 27 C 4.040342 4.525595 5.179528 11.554463 4.492809 28 C 5.013262 4.953492 6.521648 12.881406 5.162895 29 C 5.607314 5.082421 7.185223 13.935878 5.627316 30 C 5.335907 4.756028 6.661274 13.759926 5.457771 31 C 4.413718 4.287569 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855702 10.843422 1.077154 33 H 3.225135 2.145373 6.092407 12.481168 3.138843 34 H 3.450929 5.364176 1.995169 8.158930 4.689763 35 H 5.073562 5.880970 3.315367 10.917509 6.018235 36 H 7.317977 8.950340 3.339809 7.701484 8.554825 37 H 7.529148 9.441272 4.069140 5.620881 8.761796 38 H 8.758727 10.837823 5.823076 3.479429 9.931173 39 H 7.113766 9.371625 4.865502 3.484929 8.241122 40 H 5.540756 7.723197 2.495554 5.635666 6.799082 41 H 3.976285 4.878666 4.934906 10.782837 4.541105 42 H 6.520389 5.769586 8.253938 14.945237 6.396458 43 H 6.091410 5.237913 7.413480 14.645938 6.122047 44 H 3.279005 3.905812 3.767050 10.645546 4.105402 45 H 2.599796 4.192899 2.687517 8.939247 3.800784 46 H 5.620792 7.057152 2.928847 9.535619 6.701921 47 H 6.657602 7.844540 3.443111 10.479364 7.722726 48 H 5.898797 6.796931 4.135815 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059644 4.642831 4.775280 3.903996 4.685474 18 C 6.701335 4.261539 4.243360 3.657516 4.328798 19 C 10.728979 8.843290 8.894507 8.885685 9.193784 20 C 7.539327 5.241582 5.256565 4.914256 5.440706 21 C 8.503632 6.289264 6.503717 6.129130 6.732221 22 C 9.460525 7.365752 7.566237 7.320387 7.834974 23 C 9.560176 7.552848 7.595949 7.511334 7.870769 24 C 8.714024 6.707575 6.562464 6.562979 6.804677 25 C 7.670158 5.508660 5.308902 5.204922 5.503916 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986442 3.631132 2.524537 3.557026 3.573420 28 C 4.569940 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929066 5.585214 5.825829 4.937391 5.690506 37 H 8.659629 6.449487 6.798057 6.300349 7.019202 38 H 10.274792 8.229374 8.528034 8.252159 8.814282 39 H 9.033077 7.165547 6.900355 7.033039 7.137539 40 H 7.147256 5.020214 4.586400 4.572747 4.724597 41 H 4.480696 3.884816 2.719075 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277349 6.743692 27 C 4.831656 7.194111 6.541547 10.561882 7.379019 28 C 6.074319 8.471410 7.885295 11.906747 8.755039 29 C 6.521302 8.908977 8.511966 12.922798 9.527379 30 C 5.825089 8.127482 7.909771 12.699384 9.051040 31 C 4.495734 6.774636 6.558646 11.440324 7.717162 32 H 7.043095 8.465500 7.693707 10.053670 7.990198 33 H 5.483050 7.204119 7.028731 11.452357 8.019248 34 H 2.498467 4.243902 3.233194 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284531 9.832548 6.940996 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568335 9.808872 44 H 3.049302 4.665495 4.602090 9.545805 5.747066 45 H 2.623375 3.921555 3.446825 7.860621 4.308936 46 H 2.745622 4.789289 4.146995 8.477265 5.020546 47 H 2.700051 4.528896 4.396531 9.376492 5.559692 48 H 3.427317 5.715035 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012204 9.055102 9.015264 7.911956 6.700149 27 C 8.711425 9.628443 9.393110 8.173878 7.079432 28 C 10.088307 11.010355 10.757912 9.520388 8.445689 29 C 10.817766 11.836893 11.713371 10.535968 9.383824 30 C 10.270435 11.383245 11.420367 10.341294 9.107795 31 C 8.912959 10.044802 10.136567 9.106819 7.846101 32 H 8.879352 9.442957 9.191018 8.330390 7.694245 33 H 8.970005 10.022682 10.224531 9.403403 8.276875 34 H 5.160755 6.037930 5.861529 4.729834 3.552037 35 H 6.797327 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296484 9.101426 8.733040 7.457219 6.460438 42 H 11.892845 12.903435 12.754390 11.557531 10.424631 43 H 10.976487 12.139627 12.262291 11.233651 9.970244 44 H 6.692585 7.867234 8.214275 7.467594 6.220806 45 H 5.283441 6.336371 6.570602 5.817223 4.652494 46 H 6.374904 7.348616 7.216859 6.058128 4.837751 47 H 6.758734 7.900336 8.039855 7.068853 5.767815 48 H 7.786845 8.873843 8.856179 7.736189 6.466007 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329209 33 H 3.348085 4.237518 4.660458 4.382066 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105494 37 H 8.309239 9.146115 10.504764 11.118330 10.448030 38 H 10.029821 10.650178 12.032754 12.826666 12.324547 39 H 8.139308 8.219524 9.518567 10.628883 10.573984 40 H 5.883797 6.142754 7.490280 8.483714 8.304177 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331265 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310300 8.046213 5.279228 5.197182 37 H 9.072881 9.301242 9.026186 5.700345 6.817864 38 H 10.971877 10.242524 10.818347 7.063405 8.931861 39 H 9.411352 8.364123 9.786839 4.994551 8.045865 40 H 7.099397 7.196678 7.761587 2.741946 5.591221 41 H 3.357700 5.078573 4.931273 3.150425 4.414837 42 H 3.376614 7.024971 5.155096 6.903201 5.941829 43 H 2.128704 7.013674 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279468 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283206 4.941577 2.469163 0.000000 41 H 8.187348 8.843083 10.147186 7.398554 5.472336 42 H 10.990460 12.196744 13.897880 11.612030 9.505200 43 H 9.597246 11.068634 13.046753 11.520525 9.212920 44 H 5.528252 6.684883 8.665988 8.017191 5.814937 45 H 4.821010 5.454520 7.177341 6.353681 4.313670 46 H 5.806217 6.818422 8.372638 6.278748 3.955103 47 H 5.431124 6.955496 8.830807 7.476274 5.102209 48 H 6.719073 8.079678 9.865094 7.988527 5.618498 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187558 4.648969 4.321502 47 H 4.729871 6.819838 6.074911 4.773851 4.900835 48 H 3.322963 5.107477 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245516741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847245987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000004 0.000011 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2967 2940. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001182 -0.000000211 2 9 0.000001182 0.000001557 0.000000563 3 9 0.000000469 0.000000480 0.000000301 4 8 -0.000000050 -0.000000146 -0.000000000 5 7 0.000001420 -0.000000354 0.000000822 6 7 0.000001137 -0.000000826 0.000000602 7 7 0.000002207 -0.000000479 0.000001163 8 7 -0.000000606 0.000000117 -0.000000255 9 7 -0.000002311 -0.000003072 -0.000000956 10 6 0.000001589 -0.000001172 0.000001043 11 6 0.000001765 0.000000003 0.000000967 12 6 0.000000854 0.000000221 0.000000421 13 6 0.000000354 0.000000363 0.000000196 14 6 -0.000000035 0.000000987 -0.000000167 15 6 -0.000000565 0.000001196 -0.000000402 16 6 -0.000000181 0.000000638 -0.000000124 17 6 -0.000000662 0.000000491 -0.000000357 18 6 -0.000000733 0.000000038 -0.000000641 19 6 -0.000002292 -0.000002414 -0.000001096 20 6 -0.000001112 -0.000000687 -0.000000485 21 6 -0.000001182 -0.000000930 -0.000000489 22 6 -0.000001355 -0.000001598 -0.000000739 23 6 -0.000001664 -0.000001965 -0.000000688 24 6 -0.000001657 -0.000001717 -0.000000527 25 6 -0.000001266 -0.000001114 -0.000000631 26 6 0.000000684 0.000000644 0.000000313 27 6 0.000000516 0.000000421 0.000000114 28 6 0.000000738 0.000000712 0.000000293 29 6 0.000001183 0.000001232 0.000000512 30 6 0.000001345 0.000001564 0.000000461 31 6 0.000000973 0.000001331 0.000000435 32 1 0.000001721 -0.000001574 0.000001055 33 1 0.000001935 0.000000542 0.000001006 34 1 -0.000000299 -0.000000267 -0.000000150 35 1 0.000000218 0.000001461 -0.000000010 36 1 -0.000000745 0.000000531 -0.000000447 37 1 -0.000001030 -0.000000593 -0.000000504 38 1 -0.000001597 -0.000001676 -0.000000742 39 1 -0.000001854 -0.000001990 -0.000000792 40 1 -0.000001269 -0.000000908 -0.000000582 41 1 0.000000089 0.000000032 0.000000066 42 1 0.000001330 0.000001468 0.000000598 43 1 0.000001642 0.000001972 0.000000717 44 1 0.000001007 0.000000648 0.000000505 45 1 0.000000595 -0.000000134 0.000000327 46 1 -0.000000872 0.000000762 -0.000000532 47 1 -0.000000857 0.000001583 -0.000000593 48 1 -0.000000396 0.000001439 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000051 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -4.00D-11 DEPred=-2.40D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.55696999D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53298 0.46702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.181327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090835 6.694009 2 9 0 -1.723566 11.016853 3.033708 3 9 0 2.311076 9.211219 -0.086314 4 8 0 1.182466 8.320946 4.470128 5 7 0 1.081540 11.278818 4.989411 6 7 0 2.355163 11.067791 5.378238 7 7 0 2.183466 13.004699 4.225257 8 7 0 -0.474356 7.323295 6.509529 9 7 0 3.564426 4.011034 12.041786 10 6 0 2.971856 12.129513 4.897507 11 6 0 1.001233 12.430685 4.301017 12 6 0 0.044784 10.309817 5.235368 13 6 0 0.064244 9.133171 4.230340 14 6 0 -1.252294 8.309448 4.388237 15 6 0 -1.246140 7.079335 3.480129 16 6 0 -1.420546 7.885673 5.816486 17 6 0 -2.169513 7.368994 8.064572 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813723 4.524082 11.323214 20 6 0 0.071478 6.388578 8.713489 21 6 0 -0.191075 6.311945 10.084731 22 6 0 0.701813 5.700175 10.942719 23 6 0 1.886972 5.155133 10.439307 24 6 0 2.162999 5.231918 9.071961 25 6 0 1.260686 5.843358 8.221582 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216689 9.193189 1.984999 28 6 0 1.305860 9.653684 0.684410 29 6 0 0.399076 10.549147 0.148835 30 6 0 -0.633364 11.001705 0.958260 31 6 0 -0.719154 10.539124 2.255745 32 1 0 4.028215 12.281034 5.043823 33 1 0 0.073647 12.798908 3.895196 34 1 0 1.028591 7.882514 5.322464 35 1 0 -2.084132 8.959730 4.117383 36 1 0 -2.727625 7.220848 8.972577 37 1 0 -1.093680 6.747408 10.489819 38 1 0 0.493873 5.647033 12.001423 39 1 0 3.079496 4.811006 8.684762 40 1 0 1.467174 5.898161 7.163158 41 1 0 1.944551 8.498196 2.371680 42 1 0 0.505966 10.884643 -0.871749 43 1 0 -1.366770 11.708207 0.598875 44 1 0 -0.910044 10.827569 5.197708 45 1 0 0.190142 9.913116 6.237514 46 1 0 -0.388028 6.452610 3.714420 47 1 0 -2.155321 6.497330 3.620380 48 1 0 -1.183272 7.378035 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831695 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378471 3.429580 5.616913 3.004804 0.000000 6 N 6.182129 4.704832 5.771493 3.121704 1.348271 7 N 7.489366 4.542710 5.744251 4.795780 2.185598 8 N 2.551627 5.223430 7.404595 2.810609 4.514170 9 N 9.329668 12.577354 13.255325 9.032114 10.426956 10 C 7.350271 5.172886 5.813049 4.229627 2.074951 11 C 6.307662 3.321072 5.597260 4.117207 1.344296 12 C 3.965855 2.911060 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469756 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481899 5.006197 5.942447 18 C 2.538971 6.267995 8.774574 4.116117 5.455306 19 C 8.173561 11.465556 12.345008 8.002622 9.420402 20 C 3.976234 7.543409 9.508924 4.793167 6.229239 21 C 4.690851 8.614036 10.868151 6.119351 7.228531 22 C 6.061819 9.833717 11.685749 6.999565 8.167455 23 C 6.750438 10.111313 11.288064 6.793364 8.237087 24 C 6.282529 9.221245 9.986529 5.628534 7.375755 25 C 4.970175 7.911059 9.025904 4.496439 6.326393 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606996 29 C 7.731223 3.612043 2.345440 4.924647 4.942606 30 C 6.820063 2.344410 3.600930 4.776706 4.389518 31 C 5.518325 1.357313 4.053500 3.666056 3.355976 32 H 8.263909 6.222676 6.220179 4.910163 3.112923 33 H 6.232710 2.673547 5.807755 4.648889 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413005 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119547 10.555264 6.063916 6.844155 37 H 4.413465 8.615016 11.380567 6.625220 7.451157 38 H 6.757562 10.685126 12.732597 8.021494 9.012805 39 H 7.105235 9.670385 9.842973 5.803580 7.712330 40 H 4.909904 7.309869 8.015196 3.633642 5.815957 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902530 43 H 7.251848 2.556108 4.497887 5.740971 5.045335 44 H 3.700237 2.319600 6.396022 3.345315 2.052662 45 H 3.617050 3.891644 6.706849 2.577473 2.053653 46 H 4.227975 4.804097 5.416702 2.555039 5.203605 47 H 3.541496 4.577848 6.407299 3.897239 5.934151 48 H 4.647011 3.727067 4.682895 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675348 0.000000 9 N 9.780747 11.995466 7.608463 0.000000 10 C 1.318584 1.356256 6.129822 10.830585 0.000000 11 C 2.202501 1.316399 5.756763 11.720921 2.080831 12 C 2.435731 3.585620 3.288207 9.919168 3.463119 13 C 3.210722 4.413599 2.959805 9.975282 4.228165 14 C 4.647829 5.820343 2.465272 10.012691 5.718015 15 C 5.699122 6.886752 3.135671 10.288732 6.730880 16 C 4.957209 6.459516 1.300712 8.866631 6.176398 17 C 6.431966 8.090113 2.300827 7.744172 7.689377 18 C 5.708344 7.603127 1.376160 6.844832 7.014877 19 C 8.852861 11.076962 6.466732 1.158931 9.957775 20 C 6.183377 8.269085 2.455417 5.378752 7.478786 21 C 7.159084 9.206782 3.726278 4.819548 8.411630 22 C 7.906221 10.033727 4.865293 3.500815 9.112304 23 C 7.796997 10.015888 5.071485 2.586650 8.973879 24 C 6.909264 9.160081 4.230314 3.503487 8.102908 25 C 6.047908 8.252693 2.851616 4.822716 7.313913 26 C 3.660005 4.168026 4.416992 11.331578 4.287128 27 C 4.040338 4.525596 5.179528 11.554462 4.492806 28 C 5.013257 4.953492 6.521647 12.881406 5.162891 29 C 5.607310 5.082420 7.185223 13.935876 5.627311 30 C 5.335903 4.756026 6.661273 13.759923 5.457767 31 C 4.413714 4.287568 5.338179 12.519250 4.809552 32 H 2.093536 2.144024 6.855700 10.843408 1.077154 33 H 3.225135 2.145373 6.092403 12.481154 3.138843 34 H 3.450927 5.364175 1.995169 8.158928 4.689762 35 H 5.073561 5.880970 3.315367 10.917508 6.018233 36 H 7.317990 8.950352 3.339809 7.701485 8.554839 37 H 7.529176 9.441298 4.069142 5.620881 8.761826 38 H 8.758744 10.837838 5.823077 3.479428 9.931192 39 H 7.113728 9.371588 4.865501 3.484929 8.241082 40 H 5.540717 7.723161 2.495552 5.635666 6.799043 41 H 3.976282 4.878668 4.934906 10.782837 4.541103 42 H 6.520384 5.769585 8.253938 14.945236 6.396454 43 H 6.091406 5.237911 7.413480 14.645934 6.122043 44 H 3.279005 3.905811 3.767046 10.645536 4.105402 45 H 2.599797 4.192899 2.687513 8.939236 3.800785 46 H 5.620790 7.057152 2.928852 9.535629 6.701920 47 H 6.657601 7.844540 3.443115 10.479373 7.722725 48 H 5.898795 6.796931 4.135819 11.232193 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059652 4.642838 4.775283 3.903996 4.685471 18 C 6.701336 4.261540 4.243361 3.657516 4.328800 19 C 10.728967 8.843281 8.894504 8.885685 9.193791 20 C 7.539324 5.241579 5.256564 4.914257 5.440709 21 C 8.503641 6.289271 6.503722 6.129131 6.732222 22 C 9.460530 7.365755 7.566240 7.320388 7.834976 23 C 9.560167 7.552841 7.595946 7.511335 7.870775 24 C 8.714002 6.707558 6.562456 6.562979 6.804687 25 C 7.670138 5.508643 5.308894 5.204921 5.503925 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986444 3.631132 2.524537 3.557025 3.573419 28 C 4.569942 4.767813 3.792909 4.697814 4.577775 29 C 4.598194 5.104470 4.333103 5.071075 5.083685 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126779 6.639809 7.571105 33 H 1.077356 2.827095 3.681037 4.707065 5.884525 34 H 4.661540 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929076 5.585223 5.825833 4.937391 5.690501 37 H 8.659651 6.449505 6.798068 6.300352 7.019200 38 H 10.274804 8.229383 8.528040 8.252161 8.814283 39 H 9.033045 7.165523 6.900343 7.033039 7.137552 40 H 7.147224 5.020187 4.586385 4.572746 4.724611 41 H 4.480699 3.884817 2.719075 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165348 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541547 10.561882 7.379020 28 C 6.074319 8.471411 7.885295 11.906746 8.755040 29 C 6.521302 8.908979 8.511967 12.922796 9.527379 30 C 5.825090 8.127485 7.909772 12.699381 9.051039 31 C 4.495735 6.774639 6.558647 11.440321 7.717162 32 H 7.043096 8.465512 7.693711 10.053658 7.990197 33 H 5.483051 7.204126 7.028731 11.452345 8.019244 34 H 2.498467 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832548 6.940997 42 H 7.578770 9.968741 9.584199 13.946311 10.596233 43 H 6.468240 8.672358 8.596874 13.568332 9.808872 44 H 3.049304 4.665502 4.602090 9.545795 5.747063 45 H 2.623378 3.921565 3.446826 7.860611 4.308933 46 H 2.745622 4.789287 4.146998 8.477274 5.020551 47 H 2.700050 4.528890 4.396531 9.376500 5.559696 48 H 3.427317 5.715032 5.377690 10.154617 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015262 7.911949 6.700142 27 C 8.711431 9.628448 9.393110 8.173873 7.079426 28 C 10.088313 11.010359 10.757912 9.520383 8.445684 29 C 10.817771 11.836896 11.713370 10.535963 9.383819 30 C 10.270440 11.383248 11.420365 10.341287 9.107788 31 C 8.912964 10.044804 10.136564 9.106812 7.846094 32 H 8.879368 9.442968 9.191009 8.330364 7.694221 33 H 8.970012 10.022684 10.224522 9.403383 8.276857 34 H 5.160761 6.037935 5.861528 4.729827 3.552029 35 H 6.797328 8.060484 8.379222 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296490 9.101431 8.733041 7.457215 6.460433 42 H 11.892850 12.903439 12.754390 11.557526 10.424626 43 H 10.976491 12.139629 12.262289 11.233644 9.970238 44 H 6.692590 7.867236 8.214268 7.467579 6.220791 45 H 5.283449 6.336374 6.570594 5.817204 4.652475 46 H 6.374906 7.348620 7.216868 6.058141 4.837763 47 H 6.758732 7.900337 8.039862 7.068867 5.767828 48 H 7.786847 8.873847 8.856185 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176855 5.176473 5.772232 6.334902 6.329204 33 H 3.348089 4.237523 4.660464 4.382071 3.515024 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235675 8.262808 9.533173 9.935404 9.105497 37 H 8.309249 9.146125 10.504773 11.118340 10.448040 38 H 10.029828 10.650185 12.032761 12.826673 12.324553 39 H 8.139297 8.219514 9.518558 10.628874 10.573973 40 H 5.883784 6.142743 7.490270 8.483704 8.304166 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359485 3.616184 4.721979 5.487672 5.324553 47 H 3.997924 4.616555 5.528315 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774525 0.000000 33 H 2.902233 4.150439 0.000000 34 H 4.417799 5.331263 5.207681 0.000000 35 H 2.797025 7.017844 4.409611 3.507372 0.000000 36 H 7.756336 9.310315 8.046221 5.279231 5.197182 37 H 9.072891 9.301274 9.026204 5.700355 6.817866 38 H 10.971883 10.242546 10.818356 7.063412 8.931862 39 H 9.411340 8.364079 9.786810 4.994539 8.045863 40 H 7.099385 7.196637 7.761559 2.741927 5.591219 41 H 3.357700 5.078569 4.931279 3.150425 4.414837 42 H 3.376614 7.024965 5.155101 6.903201 5.941829 43 H 2.128704 7.013669 3.759010 6.533450 4.522017 44 H 2.962227 5.150014 2.559368 3.528062 2.456503 45 H 4.131972 4.665055 3.718578 2.379844 3.252111 46 H 4.351663 7.432431 6.365635 2.576284 3.053653 47 H 4.501212 8.585659 6.689821 3.866926 2.513065 48 H 3.200020 7.616000 5.753003 3.671870 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843093 10.147194 7.398545 5.472325 42 H 10.990462 12.196754 13.897887 11.612020 9.505191 43 H 9.597250 11.068644 13.046759 11.520513 9.212909 44 H 5.528261 6.684899 8.665995 8.017169 5.814914 45 H 4.821021 5.454540 7.177350 6.353654 4.313640 46 H 5.806213 6.818422 8.372641 6.278764 3.955121 47 H 5.431116 6.955488 8.830804 7.476293 5.102230 48 H 6.719069 8.079677 9.865096 7.988539 5.618510 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440115 6.187556 4.648969 4.321503 47 H 4.729870 6.819838 6.074912 4.773851 4.900836 48 H 3.322963 5.107477 4.707067 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245815277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847544527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3019 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2566 2455. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 0.000001156 -0.000000251 2 9 0.000001277 0.000001507 0.000000492 3 9 0.000000577 0.000000442 0.000000221 4 8 -0.000000050 -0.000000133 -0.000000008 5 7 0.000001163 -0.000000173 0.000000674 6 7 0.000001155 -0.000000942 0.000000739 7 7 0.000002045 -0.000000603 0.000001162 8 7 -0.000000575 0.000000110 -0.000000413 9 7 -0.000002311 -0.000003087 -0.000000957 10 6 0.000001710 -0.000000949 0.000000959 11 6 0.000001875 -0.000000044 0.000001000 12 6 0.000000850 0.000000188 0.000000405 13 6 0.000000291 0.000000442 0.000000089 14 6 -0.000000062 0.000001004 -0.000000089 15 6 -0.000000604 0.000001208 -0.000000416 16 6 -0.000000412 0.000000758 -0.000000305 17 6 -0.000000674 0.000000532 -0.000000382 18 6 -0.000000794 -0.000000047 -0.000000299 19 6 -0.000002052 -0.000002568 -0.000000864 20 6 -0.000001099 -0.000000675 -0.000000524 21 6 -0.000001212 -0.000000870 -0.000000564 22 6 -0.000001538 -0.000001483 -0.000000661 23 6 -0.000001720 -0.000001938 -0.000000739 24 6 -0.000001647 -0.000001722 -0.000000769 25 6 -0.000001331 -0.000001104 -0.000000625 26 6 0.000000581 0.000000761 0.000000220 27 6 0.000000392 0.000000461 0.000000275 28 6 0.000000725 0.000000718 0.000000310 29 6 0.000001107 0.000001297 0.000000489 30 6 0.000001277 0.000001527 0.000000652 31 6 0.000001088 0.000001226 0.000000453 32 1 0.000001729 -0.000001586 0.000001080 33 1 0.000002052 0.000000484 0.000001051 34 1 -0.000000271 -0.000000301 -0.000000119 35 1 0.000000284 0.000001397 0.000000022 36 1 -0.000000726 0.000000532 -0.000000440 37 1 -0.000001006 -0.000000560 -0.000000492 38 1 -0.000001573 -0.000001657 -0.000000683 39 1 -0.000001820 -0.000002056 -0.000000799 40 1 -0.000001270 -0.000000941 -0.000000613 41 1 0.000000130 0.000000017 0.000000063 42 1 0.000001343 0.000001469 0.000000565 43 1 0.000001657 0.000001954 0.000000702 44 1 0.000001077 0.000000622 0.000000515 45 1 0.000000602 -0.000000125 0.000000344 46 1 -0.000000865 0.000000745 -0.000000539 47 1 -0.000000829 0.000001590 -0.000000602 48 1 -0.000000392 0.000001419 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000030 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.36D-12 DEPred=-1.18D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.93818387D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.426067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090871 6.694020 2 9 0 -1.723579 11.016835 3.033692 3 9 0 2.311100 9.211231 -0.086300 4 8 0 1.182475 8.320967 4.470140 5 7 0 1.081516 11.278836 4.989414 6 7 0 2.355136 11.067828 5.378263 7 7 0 2.183436 13.004719 4.225256 8 7 0 -0.474354 7.323286 6.509525 9 7 0 3.564410 4.010978 12.041767 10 6 0 2.971825 12.129550 4.897529 11 6 0 1.001208 12.430694 4.301005 12 6 0 0.044767 10.309828 5.235365 13 6 0 0.064245 9.133178 4.230342 14 6 0 -1.252287 8.309442 4.388235 15 6 0 -1.246113 7.079323 3.480135 16 6 0 -1.420540 7.885674 5.816486 17 6 0 -2.169496 7.369031 8.064584 18 6 0 -0.874052 7.026983 7.792593 19 6 0 2.813711 4.524039 11.323199 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191039 6.311997 10.084738 22 6 0 0.701843 5.700213 10.942723 23 6 0 1.886965 5.155104 10.439297 24 6 0 2.162962 5.231837 9.071941 25 6 0 1.260655 5.843291 8.221566 26 6 0 0.183187 9.635531 2.803988 27 6 0 1.216701 9.193199 1.985007 28 6 0 1.305875 9.653689 0.684417 29 6 0 0.399084 10.549139 0.148833 30 6 0 -0.633366 11.001689 0.958250 31 6 0 -0.719157 10.539113 2.255736 32 1 0 4.028180 12.281084 5.043860 33 1 0 0.073625 12.798903 3.895164 34 1 0 1.028595 7.882526 5.322471 35 1 0 -2.084130 8.959713 4.117372 36 1 0 -2.727602 7.220898 8.972595 37 1 0 -1.093614 6.747514 10.489835 38 1 0 0.493928 5.647113 12.001433 39 1 0 3.079431 4.810873 8.684732 40 1 0 1.467118 5.898054 7.163136 41 1 0 1.944570 8.498216 2.371695 42 1 0 0.505976 10.884632 -0.871752 43 1 0 -1.366778 11.708182 0.598858 44 1 0 -0.910066 10.827571 5.197697 45 1 0 0.190121 9.913131 6.237514 46 1 0 -0.387998 6.452608 3.714438 47 1 0 -2.155290 6.497311 3.620382 48 1 0 -1.183238 7.378016 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378432 3.429585 5.616916 3.004801 0.000000 6 N 6.182087 4.704841 5.771511 3.121709 1.348271 7 N 7.489327 4.542717 5.744246 4.795772 2.185598 8 N 2.551627 5.223436 7.404593 2.810612 4.514183 9 N 9.329667 12.577372 13.255317 9.032118 10.426994 10 C 7.350229 5.172895 5.813062 4.229627 2.074952 11 C 6.307626 3.321076 5.597249 4.117198 1.344296 12 C 3.965819 2.911061 5.887555 2.415682 1.440250 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790717 2.436166 3.824311 15 C 3.753696 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296263 17 C 1.712975 6.230184 9.481896 5.006187 5.942417 18 C 2.538971 6.267995 8.774570 4.116113 5.455301 19 C 8.173560 11.465572 12.345002 8.002625 9.420436 20 C 3.976234 7.543415 9.508918 4.793165 6.229248 21 C 4.690852 8.614026 10.868131 6.119331 7.228500 22 C 6.061820 9.833713 11.685731 6.999549 8.167440 23 C 6.750437 10.111326 11.288058 6.793366 8.237115 24 C 6.282526 9.221273 9.986536 5.628557 7.375822 25 C 4.970172 7.911085 9.025913 4.496464 6.326457 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351664 3.615334 2.342722 2.633980 3.659866 28 C 7.500249 4.068766 1.341734 4.015355 4.606999 29 C 7.731216 3.612043 2.345440 4.924648 4.942611 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518311 1.357313 4.053500 3.666056 3.355982 32 H 8.263866 6.222687 6.220201 4.910165 3.112924 33 H 6.232678 2.673545 5.807731 4.648877 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413011 35 H 2.839178 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119534 10.555260 6.063905 6.844119 37 H 4.413467 8.614989 11.380536 6.625183 7.451087 38 H 6.757564 10.685113 12.732570 8.021469 9.012767 39 H 7.105232 9.670426 9.842992 5.803619 7.712431 40 H 4.909899 7.309910 8.015221 3.633697 5.816061 41 H 6.505836 4.498556 2.585436 2.239571 3.915248 42 H 8.755115 4.498988 2.583733 5.963711 5.902535 43 H 7.251836 2.556107 4.497887 5.740971 5.045341 44 H 3.700199 2.319600 6.396022 3.345315 2.052662 45 H 3.617007 3.891644 6.706850 2.577472 2.053652 46 H 4.227993 4.804099 5.416710 2.555041 5.203606 47 H 3.541533 4.577847 6.407300 3.897240 5.934151 48 H 4.647031 3.727070 4.682894 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675359 0.000000 9 N 9.780785 11.995513 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830628 0.000000 11 C 2.202500 1.316399 5.756775 11.720965 2.080831 12 C 2.435732 3.585620 3.288222 9.919199 3.463119 13 C 3.210728 4.413596 2.959810 9.975292 4.228168 14 C 4.647832 5.820342 2.465270 10.012688 5.718018 15 C 5.699127 6.886751 3.135655 10.288704 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431929 8.090083 2.300827 7.744171 7.689340 18 C 5.708333 7.603122 1.376160 6.844831 7.014866 19 C 8.852894 11.077003 6.466732 1.158931 9.957813 20 C 6.183380 8.269094 2.455416 5.378751 7.478790 21 C 7.159039 9.206748 3.726274 4.819549 8.411585 22 C 7.906192 10.033708 4.865290 3.500815 9.112275 23 C 7.797022 10.015921 5.071484 2.586650 8.973907 24 C 6.909340 9.160157 4.230316 3.503487 8.102988 25 C 6.047979 8.252762 2.851619 4.822716 7.313985 26 C 3.660017 4.168025 4.416995 11.331585 4.287138 27 C 4.040353 4.525591 5.179528 11.554461 4.492817 28 C 5.013275 4.953489 6.521647 12.881404 5.162906 29 C 5.607327 5.082422 7.185223 13.935879 5.627328 30 C 5.335919 4.756031 6.661275 13.759932 5.457783 31 C 4.413728 4.287572 5.338183 12.519261 4.809565 32 H 2.093536 2.144024 6.855709 10.843451 1.077154 33 H 3.225135 2.145373 6.092417 12.481199 3.138842 34 H 3.450937 5.364177 1.995170 8.158933 4.689768 35 H 5.073565 5.880972 3.315368 10.917510 6.018238 36 H 7.317944 8.950313 3.339809 7.701482 8.554793 37 H 7.529087 9.441219 4.069135 5.620882 8.761734 38 H 8.758688 10.837793 5.823073 3.479429 9.931134 39 H 7.113848 9.371705 4.865505 3.484928 8.241209 40 H 5.540840 7.723273 2.495557 5.635666 6.799166 41 H 3.976295 4.878659 4.934905 10.782832 4.541110 42 H 6.520402 5.769587 8.253938 14.945238 6.396471 43 H 6.091421 5.237919 7.413482 14.645946 6.122059 44 H 3.279004 3.905813 3.767061 10.645570 4.105402 45 H 2.599793 4.192900 2.687529 8.939272 3.800783 46 H 5.620796 7.057151 2.928830 9.535591 6.701924 47 H 6.657605 7.844538 3.443099 10.479339 7.722728 48 H 5.898802 6.796929 4.135805 11.232162 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477733 17 C 7.059626 4.642814 4.775272 3.903996 4.685481 18 C 6.701334 4.261538 4.243358 3.657515 4.328794 19 C 10.729006 8.843310 8.894513 8.885682 9.193764 20 C 7.539335 5.241589 5.256566 4.914255 5.440695 21 C 8.503615 6.289250 6.503706 6.129126 6.732217 22 C 9.460518 7.365747 7.566230 7.320383 7.834966 23 C 9.560199 7.552865 7.595953 7.511332 7.870752 24 C 8.714072 6.707612 6.562481 6.562978 6.804652 25 C 7.670202 5.508696 5.308920 5.204922 5.503892 26 C 3.274623 2.526942 1.516902 2.515737 3.005707 27 C 3.986434 3.631132 2.524537 3.557026 3.573421 28 C 4.569933 4.767813 3.792909 4.697814 4.577777 29 C 4.598188 5.104471 4.333103 5.071075 5.083687 30 C 3.985963 4.385459 3.832046 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681028 4.707060 5.884518 34 H 4.661542 2.620553 1.920117 2.501495 3.035397 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585194 5.825821 4.937392 5.690515 37 H 8.659586 6.449452 6.798035 6.300343 7.019205 38 H 10.274770 8.229358 8.528021 8.252154 8.814277 39 H 9.033147 7.165600 6.900382 7.033040 7.137509 40 H 7.147324 5.020272 4.586432 4.572748 4.724565 41 H 4.480686 3.884816 2.719074 3.784436 3.663653 42 H 5.421529 6.151423 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453683 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165344 4.168771 2.766973 2.156115 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277352 6.743692 27 C 4.831656 7.194107 6.541544 10.561881 7.379017 28 C 6.074319 8.471406 7.885292 11.906745 8.755036 29 C 6.521301 8.908973 8.511964 12.922799 9.527377 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717164 32 H 7.043091 8.465472 7.693698 10.053695 7.990198 33 H 5.483048 7.204107 7.028733 11.452386 8.019259 34 H 2.498464 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256529 4.325157 9.776911 5.690491 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158813 5.871966 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583379 2.142896 41 H 4.854457 7.114040 6.284527 9.832543 6.940991 42 H 7.578769 9.968736 9.584196 13.946313 10.596231 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049301 4.665480 4.602091 9.545827 5.747076 45 H 2.623371 3.921533 3.446822 7.860644 4.308944 46 H 2.745620 4.789293 4.146987 8.477238 5.020530 47 H 2.700053 4.528910 4.396529 9.376469 5.559682 48 H 3.427317 5.715042 5.377684 10.154589 6.478352 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055094 9.015266 7.911970 6.700163 27 C 8.711412 9.628432 9.393108 8.173887 7.079441 28 C 10.088295 11.010343 10.757910 9.520396 8.445697 29 C 10.817756 11.836883 11.713371 10.535978 9.383834 30 C 10.270426 11.383239 11.420371 10.341307 9.107807 31 C 8.912951 10.044796 10.136572 9.106835 7.846116 32 H 8.879316 9.442932 9.191035 8.330448 7.694296 33 H 8.969995 10.022681 10.224556 9.403448 8.276916 34 H 5.160742 6.037920 5.861530 4.729848 3.552054 35 H 6.797326 8.060483 8.379223 7.515491 6.143621 36 H 2.914981 4.237332 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101412 8.733035 7.457226 6.460445 42 H 11.892834 12.903425 12.754390 11.557540 10.424639 43 H 10.976479 12.139622 12.262297 11.233666 9.970258 44 H 6.692576 7.867233 8.214294 7.467630 6.220841 45 H 5.283425 6.336365 6.570622 5.817266 4.652537 46 H 6.374895 7.348601 7.216834 6.058095 4.837719 47 H 6.758737 7.900332 8.039835 7.068820 5.767783 48 H 7.786840 8.873834 8.856160 7.736165 6.465985 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176867 5.176488 5.772252 6.334925 6.329224 33 H 3.348073 4.237502 4.660441 4.382050 3.515008 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235665 8.262801 9.533168 9.935398 9.105489 37 H 8.309218 9.146094 10.504743 11.118310 10.448011 38 H 10.029807 10.650161 12.032737 12.826652 12.324535 39 H 8.139331 8.219542 9.518583 10.628901 10.574006 40 H 5.883824 6.142777 7.490300 8.483734 8.304200 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721986 5.487678 5.324558 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902219 4.150439 0.000000 34 H 4.417800 5.331270 5.207680 0.000000 35 H 2.797024 7.017849 4.409609 3.507371 0.000000 36 H 7.756326 9.310264 8.046198 5.279220 5.197184 37 H 9.072862 9.301172 9.026152 5.700322 6.817861 38 H 10.971866 10.242477 10.818334 7.063389 8.931860 39 H 9.411376 8.364217 9.786902 4.994575 8.045869 40 H 7.099423 7.196766 7.761647 2.741984 5.591225 41 H 3.357700 5.078581 4.931257 3.150422 4.414837 42 H 3.376614 7.024989 5.155081 6.903200 5.941828 43 H 2.128704 7.013689 3.758999 6.533451 4.522015 44 H 2.962227 5.150014 2.559373 3.528068 2.456505 45 H 4.131973 4.665051 3.718582 2.379852 3.252110 46 H 4.351667 7.432437 6.365628 2.576271 3.053653 47 H 4.501211 8.585664 6.689815 3.866918 2.513064 48 H 3.200022 7.616008 5.752994 3.671858 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279479 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941578 2.469164 0.000000 41 H 8.187344 8.843059 10.147167 7.398570 5.472358 42 H 10.990457 12.196725 13.897865 11.612046 9.505219 43 H 9.597241 11.068616 13.046743 11.520548 9.212942 44 H 5.528234 6.684853 8.665977 8.017241 5.814988 45 H 4.820984 5.454478 7.177323 6.353741 4.313738 46 H 5.806223 6.818421 8.372628 6.278708 3.955060 47 H 5.431142 6.955512 8.830810 7.476230 5.102162 48 H 6.719082 8.079679 9.865088 7.988496 5.618468 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182287 6.118872 1.768568 0.000000 46 H 3.380583 6.440122 6.187561 4.648969 4.321499 47 H 4.729872 6.819838 6.074910 4.773851 4.900833 48 H 3.322961 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245461166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847190384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000000 0.000017 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3333 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 0.000001174 -0.000000211 2 9 0.000001224 0.000001536 0.000000521 3 9 0.000000545 0.000000459 0.000000255 4 8 -0.000000118 -0.000000153 -0.000000063 5 7 0.000001533 -0.000000278 0.000000651 6 7 0.000001068 -0.000000831 0.000000799 7 7 0.000002088 -0.000000393 0.000001298 8 7 -0.000000564 0.000000174 -0.000000326 9 7 -0.000002328 -0.000003091 -0.000000958 10 6 0.000001641 -0.000001303 0.000000862 11 6 0.000001798 0.000000043 0.000000946 12 6 0.000000801 0.000000184 0.000000450 13 6 0.000000421 0.000000321 0.000000125 14 6 -0.000000156 0.000000950 -0.000000119 15 6 -0.000000542 0.000001227 -0.000000432 16 6 -0.000000147 0.000000654 -0.000000209 17 6 -0.000000696 0.000000474 -0.000000412 18 6 -0.000000797 0.000000012 -0.000000451 19 6 -0.000002115 -0.000002472 -0.000000942 20 6 -0.000001095 -0.000000687 -0.000000522 21 6 -0.000001211 -0.000000902 -0.000000518 22 6 -0.000001422 -0.000001568 -0.000000678 23 6 -0.000001755 -0.000001934 -0.000000782 24 6 -0.000001589 -0.000001753 -0.000000583 25 6 -0.000001334 -0.000001065 -0.000000636 26 6 0.000000605 0.000000732 0.000000325 27 6 0.000000486 0.000000468 0.000000111 28 6 0.000000724 0.000000675 0.000000407 29 6 0.000001128 0.000001282 0.000000486 30 6 0.000001337 0.000001568 0.000000466 31 6 0.000001021 0.000001243 0.000000519 32 1 0.000001711 -0.000001571 0.000001061 33 1 0.000001948 0.000000494 0.000001017 34 1 -0.000000296 -0.000000251 -0.000000098 35 1 0.000000267 0.000001445 0.000000001 36 1 -0.000000745 0.000000554 -0.000000448 37 1 -0.000001022 -0.000000600 -0.000000503 38 1 -0.000001590 -0.000001671 -0.000000727 39 1 -0.000001851 -0.000002009 -0.000000800 40 1 -0.000001265 -0.000000916 -0.000000603 41 1 0.000000107 0.000000013 0.000000032 42 1 0.000001325 0.000001471 0.000000586 43 1 0.000001652 0.000001963 0.000000705 44 1 0.000001026 0.000000644 0.000000510 45 1 0.000000591 -0.000000098 0.000000348 46 1 -0.000000869 0.000000753 -0.000000527 47 1 -0.000000853 0.000001582 -0.000000598 48 1 -0.000000418 0.000001450 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000038 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.91D-11 DEPred=-1.43D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.10604198D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 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0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.225224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900811 8.090820 6.694003 2 9 0 -1.723563 11.016857 3.033714 3 9 0 2.311071 9.211221 -0.086318 4 8 0 1.182463 8.320937 4.470123 5 7 0 1.081547 11.278809 4.989411 6 7 0 2.355172 11.067776 5.378229 7 7 0 2.183473 13.004693 4.225262 8 7 0 -0.474357 7.323296 6.509528 9 7 0 3.564433 4.011057 12.041794 10 6 0 2.971865 12.129499 4.897500 11 6 0 1.001239 12.430681 4.301026 12 6 0 0.044789 10.309811 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309448 4.388235 15 6 0 -1.246149 7.079337 3.480124 16 6 0 -1.420548 7.885669 5.816484 17 6 0 -2.169520 7.368981 8.064566 18 6 0 -0.874064 7.026969 7.792588 19 6 0 2.813728 4.524101 11.323220 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191082 6.311938 10.084729 22 6 0 0.701808 5.700173 10.942720 23 6 0 1.886974 5.155144 10.439311 24 6 0 2.163007 5.231937 9.071966 25 6 0 1.260692 5.843371 8.221585 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193188 1.984996 28 6 0 1.305857 9.653687 0.684409 29 6 0 0.399075 10.549154 0.148838 30 6 0 -0.633363 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028225 12.281016 5.043810 33 1 0 0.073651 12.798910 3.895213 34 1 0 1.028590 7.882508 5.322461 35 1 0 -2.084134 8.959733 4.117385 36 1 0 -2.727633 7.220830 8.972570 37 1 0 -1.093693 6.747391 10.489814 38 1 0 0.493864 5.647026 12.001422 39 1 0 3.079509 4.811035 8.684770 40 1 0 1.467184 5.898180 7.163163 41 1 0 1.944547 8.498191 2.371674 42 1 0 0.505965 10.884653 -0.871746 43 1 0 -1.366767 11.708218 0.598883 44 1 0 -0.910038 10.827565 5.197713 45 1 0 0.190149 9.913108 6.237514 46 1 0 -0.388038 6.452610 3.714411 47 1 0 -2.155331 6.497334 3.620376 48 1 0 -1.183283 7.378040 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378483 3.429578 5.616910 3.004805 0.000000 6 N 6.182142 4.704829 5.771482 3.121703 1.348271 7 N 7.489377 4.542709 5.744252 4.795784 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329669 12.577346 13.255328 9.032112 10.426939 10 C 7.350283 5.172882 5.813040 4.229628 2.074951 11 C 6.307672 3.321072 5.597264 4.117212 1.344296 12 C 3.965866 2.911059 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753667 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296269 17 C 1.712975 6.230197 9.481901 5.006200 5.942455 18 C 2.538971 6.267993 8.774577 4.116119 5.455306 19 C 8.173561 11.465549 12.345012 8.002621 9.420386 20 C 3.976234 7.543405 9.508927 4.793168 6.229233 21 C 4.690851 8.614034 10.868155 6.119355 7.228531 22 C 6.061819 9.833713 11.685754 6.999567 8.167451 23 C 6.750438 10.111306 11.288068 6.793363 8.237074 24 C 6.282529 9.221237 9.986530 5.628530 7.375735 25 C 4.970175 7.911052 9.025905 4.496434 6.326376 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606993 29 C 7.731225 3.612043 2.345440 4.924647 4.942603 30 C 6.820066 2.344410 3.600930 4.776706 4.389515 31 C 5.518328 1.357313 4.053500 3.666055 3.355974 32 H 8.263923 6.222672 6.220166 4.910163 3.112923 33 H 6.232717 2.673550 5.807766 4.648896 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119549 10.555266 6.063919 6.844165 37 H 4.413464 8.615017 11.380573 6.625226 7.451165 38 H 6.757562 10.685123 12.732603 8.021498 9.012804 39 H 7.105236 9.670375 9.842972 5.803572 7.712304 40 H 4.909904 7.309861 8.015195 3.633632 5.815934 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755123 4.498988 2.583733 5.963711 5.902526 43 H 7.251851 2.556108 4.497887 5.740971 5.045332 44 H 3.700248 2.319600 6.396021 3.345315 2.052662 45 H 3.617063 3.891644 6.706848 2.577474 2.053653 46 H 4.227969 4.804095 5.416703 2.555039 5.203606 47 H 3.541486 4.577847 6.407301 3.897239 5.934150 48 H 4.647004 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780731 11.995445 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830566 0.000000 11 C 2.202501 1.316399 5.756757 11.720901 2.080831 12 C 2.435731 3.585620 3.288201 9.919154 3.463119 13 C 3.210719 4.413601 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288743 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431977 8.090120 2.300827 7.744172 7.689387 18 C 5.708346 7.603126 1.376160 6.844832 7.014878 19 C 8.852846 11.076943 6.466733 1.158931 9.957759 20 C 6.183374 8.269079 2.455417 5.378752 7.478782 21 C 7.159089 9.206782 3.726278 4.819548 8.411634 22 C 7.906221 10.033722 4.865293 3.500814 9.112303 23 C 7.796985 10.015873 5.071485 2.586650 8.973866 24 C 6.909243 9.160059 4.230314 3.503487 8.102887 25 C 6.047890 8.252675 2.851616 4.822717 7.313895 26 C 3.659998 4.168028 4.416991 11.331575 4.287124 27 C 4.040329 4.525598 5.179528 11.554462 4.492800 28 C 5.013247 4.953493 6.521648 12.881406 5.162883 29 C 5.607300 5.082419 7.185223 13.935875 5.627302 30 C 5.335895 4.756024 6.661272 13.759919 5.457760 31 C 4.413708 4.287567 5.338177 12.519245 4.809547 32 H 2.093536 2.144024 6.855696 10.843390 1.077154 33 H 3.225135 2.145373 6.092397 12.481134 3.138843 34 H 3.450922 5.364175 1.995169 8.158926 4.689759 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318004 8.950361 3.339809 7.701485 8.554852 37 H 7.529190 9.441306 4.069143 5.620880 8.761839 38 H 8.758749 10.837836 5.823077 3.479428 9.931196 39 H 7.113698 9.371559 4.865501 3.484929 8.241051 40 H 5.540689 7.723138 2.495551 5.635666 6.799017 41 H 3.976274 4.878671 4.934908 10.782840 4.541099 42 H 6.520374 5.769583 8.253938 14.945235 6.396444 43 H 6.091399 5.237908 7.413478 14.645929 6.122035 44 H 3.279006 3.905810 3.767039 10.645521 4.105402 45 H 2.599799 4.192898 2.687505 8.939220 3.800785 46 H 5.620788 7.057155 2.928861 9.535645 6.701919 47 H 6.657599 7.844541 3.443122 10.479388 7.722724 48 H 5.898791 6.796932 4.135824 11.232205 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059657 4.642844 4.775286 3.903996 4.685469 18 C 6.701334 4.261539 4.243361 3.657517 4.328803 19 C 10.728949 8.843268 8.894499 8.885687 9.193802 20 C 7.539316 5.241573 5.256563 4.914258 5.440716 21 C 8.503639 6.289270 6.503723 6.129132 6.732227 22 C 9.460523 7.365751 7.566240 7.320390 7.834983 23 C 9.560152 7.552830 7.595943 7.511336 7.870785 24 C 8.713983 6.707542 6.562450 6.562980 6.804699 25 C 7.670121 5.508629 5.308888 5.204923 5.503937 26 C 3.274634 2.526941 1.516902 2.515737 3.005705 27 C 3.986449 3.631131 2.524537 3.557026 3.573420 28 C 4.569946 4.767812 3.792909 4.697814 4.577776 29 C 4.598197 5.104469 4.333103 5.071076 5.083686 30 C 3.985966 4.385457 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681042 4.707067 5.884529 34 H 4.661540 2.620543 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929083 5.585230 5.825836 4.937390 5.690498 37 H 8.659655 6.449510 6.798072 6.300353 7.019202 38 H 10.274799 8.229380 8.528041 8.252162 8.814288 39 H 9.033019 7.165503 6.900334 7.033040 7.137566 40 H 7.147203 5.020168 4.586375 4.572747 4.724625 41 H 4.480704 3.884816 2.719075 3.784436 3.663653 42 H 5.421537 6.151421 5.412401 6.114783 6.040621 43 H 4.453680 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727869 10.277343 6.743691 27 C 4.831657 7.194115 6.541549 10.561882 7.379021 28 C 6.074320 8.471413 7.885297 11.906747 8.755041 29 C 6.521303 8.908981 8.511968 12.922795 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774641 6.558647 11.440316 7.717160 32 H 7.043098 8.465524 7.693713 10.053642 7.990195 33 H 5.483051 7.204127 7.028727 11.452326 8.019235 34 H 2.498469 4.243908 3.233198 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572255 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568326 9.808870 44 H 3.049303 4.665506 4.602087 9.545781 5.747056 45 H 2.623380 3.921573 3.446825 7.860596 4.308925 46 H 2.745623 4.789286 4.147003 8.477289 5.020561 47 H 2.700050 4.528885 4.396535 9.376514 5.559704 48 H 3.427316 5.715030 5.377693 10.154629 6.478373 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055106 9.015260 7.911945 6.700138 27 C 8.711434 9.628451 9.393110 8.173871 7.079425 28 C 10.088316 11.010362 10.757913 9.520382 8.445683 29 C 10.817773 11.836898 11.713369 10.535961 9.383817 30 C 10.270440 11.383248 11.420363 10.341283 9.107785 31 C 8.912964 10.044803 10.136561 9.106807 7.846089 32 H 8.879375 9.442970 9.190997 8.330341 7.694203 33 H 8.970005 10.022674 10.224505 9.403364 8.276840 34 H 5.160764 6.037937 5.861526 4.729822 3.552024 35 H 6.797327 8.060483 8.379221 7.515487 6.143617 36 H 2.914975 4.237328 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296495 9.101436 8.733043 7.457215 6.460432 42 H 11.892852 12.903440 12.754389 11.557525 10.424624 43 H 10.976491 12.139627 12.262285 11.233639 9.970233 44 H 6.692587 7.867229 8.214255 7.467563 6.220777 45 H 5.283448 6.336369 6.570580 5.817185 4.652457 46 H 6.374914 7.348630 7.216881 6.058157 4.837778 47 H 6.758736 7.900344 8.039875 7.068883 5.767843 48 H 7.786852 8.873853 8.856196 7.736212 6.466027 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176849 5.176464 5.772220 6.334890 6.329194 33 H 3.348098 4.237533 4.660475 4.382081 3.515033 34 H 3.182845 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235677 8.262810 9.533176 9.935406 9.105499 37 H 8.309253 9.146131 10.504778 11.118343 10.448042 38 H 10.029829 10.650189 12.032765 12.826675 12.324553 39 H 8.139290 8.219510 9.518555 10.628870 10.573967 40 H 5.883777 6.142739 7.490267 8.483700 8.304161 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774518 0.000000 33 H 2.902241 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507373 0.000000 36 H 7.756338 9.310330 8.046224 5.279235 5.197181 37 H 9.072893 9.301291 9.026203 5.700361 6.817865 38 H 10.971883 10.242553 10.818347 7.063415 8.931861 39 H 9.411333 8.364046 9.786786 4.994531 8.045863 40 H 7.099378 7.196609 7.761540 2.741917 5.591219 41 H 3.357700 5.078562 4.931289 3.150426 4.414838 42 H 3.376614 7.024952 5.155111 6.903202 5.941831 43 H 2.128704 7.013659 3.759017 6.533451 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456503 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351662 7.432429 6.365640 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200019 7.615996 5.753008 3.671874 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279460 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843099 10.147200 7.398543 5.472321 42 H 10.990464 12.196757 13.897889 11.612017 9.505188 43 H 9.597251 11.068645 13.046757 11.520506 9.212903 44 H 5.528267 6.684900 8.665990 8.017150 5.814896 45 H 4.821031 5.454546 7.177348 6.353630 4.313617 46 H 5.806212 6.818426 8.372650 6.278783 3.955140 47 H 5.431110 6.955487 8.830809 7.476313 5.102249 48 H 6.719066 8.079679 9.865102 7.988554 5.618523 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321504 47 H 4.729871 6.819840 6.074912 4.773850 4.900837 48 H 3.322966 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247020945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848750203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000010 -0.000022 0.000025 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001183 -0.000000280 2 9 0.000001233 0.000001529 0.000000537 3 9 0.000000534 0.000000451 0.000000247 4 8 0.000000024 -0.000000151 0.000000032 5 7 0.000000980 -0.000000142 0.000000731 6 7 0.000001298 -0.000000984 0.000000630 7 7 0.000002062 -0.000000695 0.000001011 8 7 -0.000000617 0.000000024 -0.000000269 9 7 -0.000002300 -0.000003087 -0.000000960 10 6 0.000001696 -0.000000820 0.000001149 11 6 0.000001831 -0.000000081 0.000000999 12 6 0.000000797 0.000000173 0.000000419 13 6 0.000000235 0.000000563 0.000000177 14 6 0.000000084 0.000000998 -0.000000115 15 6 -0.000000595 0.000001165 -0.000000416 16 6 -0.000000481 0.000000791 -0.000000219 17 6 -0.000000479 0.000000534 -0.000000383 18 6 -0.000000773 -0.000000066 -0.000000357 19 6 -0.000002074 -0.000002601 -0.000000865 20 6 -0.000001115 -0.000000647 -0.000000601 21 6 -0.000001160 -0.000000879 -0.000000599 22 6 -0.000001561 -0.000001448 -0.000000680 23 6 -0.000001715 -0.000001911 -0.000000724 24 6 -0.000001741 -0.000001666 -0.000000861 25 6 -0.000001324 -0.000001147 -0.000000571 26 6 0.000000623 0.000000693 0.000000210 27 6 0.000000420 0.000000427 0.000000276 28 6 0.000000656 0.000000811 0.000000209 29 6 0.000001172 0.000001231 0.000000521 30 6 0.000001316 0.000001497 0.000000650 31 6 0.000001089 0.000001280 0.000000358 32 1 0.000001754 -0.000001588 0.000001079 33 1 0.000002103 0.000000496 0.000001052 34 1 -0.000000283 -0.000000308 -0.000000164 35 1 0.000000227 0.000001423 0.000000009 36 1 -0.000000734 0.000000519 -0.000000436 37 1 -0.000001018 -0.000000546 -0.000000479 38 1 -0.000001569 -0.000001659 -0.000000681 39 1 -0.000001810 -0.000002067 -0.000000790 40 1 -0.000001272 -0.000000955 -0.000000572 41 1 0.000000127 0.000000029 0.000000092 42 1 0.000001342 0.000001459 0.000000598 43 1 0.000001642 0.000001959 0.000000709 44 1 0.000001119 0.000000612 0.000000515 45 1 0.000000612 -0.000000146 0.000000300 46 1 -0.000000880 0.000000765 -0.000000545 47 1 -0.000000851 0.000001576 -0.000000593 48 1 -0.000000375 0.000001407 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000051 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 6.82D-12 DEPred=-2.23D-11 R=-3.07D-01 Trust test=-3.07D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.40306577D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40027 0.59973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 -0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 -0.00000 0.00000 2.10153 A56 2.09075 0.00000 -0.00000 0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 0.00000 2.10085 A63 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 -0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 0.00000 2.07013 A73 2.07431 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0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 -0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 -0.00000 0.00000 1.00201 D63 2.29733 -0.00000 -0.00003 0.00000 -0.00003 2.29730 D64 -0.85193 -0.00000 -0.00002 -0.00000 -0.00002 -0.85195 D65 -1.84655 -0.00000 -0.00003 0.00000 -0.00003 -1.84658 D66 1.28738 -0.00000 -0.00002 -0.00000 -0.00002 1.28736 D67 0.24529 -0.00000 -0.00003 0.00000 -0.00003 0.24527 D68 -2.90396 -0.00000 -0.00002 -0.00000 -0.00002 -2.90398 D69 -0.01015 0.00000 0.00000 0.00000 0.00000 -0.01015 D70 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14129 D71 3.10880 -0.00000 -0.00000 0.00000 -0.00000 3.10879 D72 -0.02235 -0.00000 -0.00000 0.00000 -0.00000 -0.02235 D73 2.91609 -0.00000 -0.00002 0.00000 -0.00002 2.91607 D74 -0.22538 -0.00000 -0.00002 0.00000 -0.00002 -0.22540 D75 -0.23647 -0.00000 -0.00002 0.00000 -0.00002 -0.23649 D76 2.90525 -0.00000 -0.00002 -0.00000 -0.00003 2.90523 D77 3.13365 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D78 -0.02485 -0.00000 -0.00000 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-0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.176350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090851 6.694014 2 9 0 -1.723573 11.016844 3.033700 3 9 0 2.311089 9.211227 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081528 11.278826 4.989413 6 7 0 2.355150 11.067808 5.378250 7 7 0 2.183451 13.004709 4.225258 8 7 0 -0.474355 7.323290 6.509527 9 7 0 3.564419 4.011009 12.041778 10 6 0 2.971841 12.129530 4.897518 11 6 0 1.001221 12.430689 4.301013 12 6 0 0.044775 10.309822 5.235367 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246128 7.079329 3.480131 16 6 0 -1.420543 7.885673 5.816485 17 6 0 -2.169505 7.369011 8.064577 18 6 0 -0.874056 7.026978 7.792591 19 6 0 2.813718 4.524062 11.323207 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191056 6.311973 10.084734 22 6 0 0.701829 5.700196 10.942721 23 6 0 1.886969 5.155119 10.439302 24 6 0 2.162980 5.231877 9.071951 25 6 0 1.260670 5.843323 8.221574 26 6 0 0.183185 9.635530 2.803987 27 6 0 1.216695 9.193195 1.985003 28 6 0 1.305868 9.653688 0.684414 29 6 0 0.399080 10.549144 0.148834 30 6 0 -0.633365 11.001697 0.958255 31 6 0 -0.719156 10.539118 2.255741 32 1 0 4.028198 12.281057 5.043841 33 1 0 0.073636 12.798905 3.895182 34 1 0 1.028593 7.882520 5.322468 35 1 0 -2.084131 8.959721 4.117378 36 1 0 -2.727614 7.220871 8.972585 37 1 0 -1.093645 6.747465 10.489827 38 1 0 0.493902 5.647077 12.001428 39 1 0 3.079462 4.810937 8.684747 40 1 0 1.467145 5.898105 7.163147 41 1 0 1.944561 8.498206 2.371687 42 1 0 0.505971 10.884639 -0.871750 43 1 0 -1.366774 11.708195 0.598867 44 1 0 -0.910055 10.827569 5.197703 45 1 0 0.190132 9.913122 6.237514 46 1 0 -0.388014 6.452609 3.714427 47 1 0 -2.155306 6.497320 3.620380 48 1 0 -1.183256 7.378026 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378453 3.429583 5.616913 3.004803 0.000000 6 N 6.182109 4.704837 5.771500 3.121706 1.348271 7 N 7.489347 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577363 13.255322 9.032116 10.426973 10 C 7.350251 5.172891 5.813054 4.229627 2.074952 11 C 6.307645 3.321075 5.597255 4.117203 1.344296 12 C 3.965838 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199994 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006192 5.942432 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465564 12.345006 8.002624 9.420417 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614029 10.868141 6.119341 7.228513 22 C 6.061819 9.833714 11.685740 6.999556 8.167445 23 C 6.750437 10.111319 11.288062 6.793365 8.237100 24 C 6.282527 9.221259 9.986534 5.628546 7.375788 25 C 4.970173 7.911072 9.025909 4.496452 6.326425 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389521 31 C 5.518318 1.357313 4.053500 3.666055 3.355979 32 H 8.263888 6.222682 6.220188 4.910164 3.112923 33 H 6.232694 2.673547 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555262 6.063911 6.844138 37 H 4.413466 8.615000 11.380551 6.625201 7.451119 38 H 6.757563 10.685118 12.732583 8.021481 9.012783 39 H 7.105234 9.670406 9.842984 5.803600 7.712381 40 H 4.909901 7.309890 8.015210 3.633671 5.816010 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700219 2.319600 6.396021 3.345315 2.052662 45 H 3.617029 3.891644 6.706849 2.577473 2.053653 46 H 4.227984 4.804097 5.416707 2.555040 5.203606 47 H 3.541514 4.577847 6.407301 3.897240 5.934151 48 H 4.647020 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780764 11.995486 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830604 0.000000 11 C 2.202501 1.316399 5.756768 11.720941 2.080831 12 C 2.435731 3.585620 3.288214 9.919182 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288719 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431948 8.090098 2.300827 7.744171 7.689359 18 C 5.708338 7.603124 1.376160 6.844832 7.014871 19 C 8.852875 11.076980 6.466732 1.158931 9.957792 20 C 6.183377 8.269088 2.455417 5.378751 7.478787 21 C 7.159059 9.206762 3.726276 4.819548 8.411605 22 C 7.906204 10.033714 4.865291 3.500815 9.112287 23 C 7.797008 10.015902 5.071484 2.586650 8.973891 24 C 6.909301 9.160118 4.230315 3.503487 8.102948 25 C 6.047943 8.252728 2.851617 4.822716 7.313949 26 C 3.660010 4.168026 4.416993 11.331582 4.287133 27 C 4.040344 4.525594 5.179528 11.554462 4.492811 28 C 5.013265 4.953491 6.521647 12.881405 5.162897 29 C 5.607317 5.082422 7.185223 13.935878 5.627319 30 C 5.335911 4.756029 6.661274 13.759927 5.457775 31 C 4.413721 4.287571 5.338181 12.519255 4.809558 32 H 2.093536 2.144024 6.855703 10.843427 1.077154 33 H 3.225135 2.145373 6.092409 12.481174 3.138843 34 H 3.450931 5.364176 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317968 8.950333 3.339809 7.701483 8.554817 37 H 7.529128 9.441255 4.069138 5.620881 8.761776 38 H 8.758713 10.837811 5.823075 3.479428 9.931159 39 H 7.113788 9.371647 4.865503 3.484928 8.241146 40 H 5.540779 7.723218 2.495555 5.635666 6.799106 41 H 3.976287 4.878664 4.934906 10.782835 4.541105 42 H 6.520392 5.769586 8.253938 14.945237 6.396462 43 H 6.091413 5.237916 7.413481 14.645940 6.122051 44 H 3.279005 3.905812 3.767053 10.645552 4.105402 45 H 2.599795 4.192899 2.687520 8.939253 3.800784 46 H 5.620793 7.057152 2.928843 9.535612 6.701922 47 H 6.657603 7.844540 3.443108 10.479358 7.722726 48 H 5.898798 6.796931 4.135813 11.232179 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059639 4.642826 4.775278 3.903996 4.685476 18 C 6.701334 4.261539 4.243359 3.657516 4.328798 19 C 10.728984 8.843294 8.894508 8.885684 9.193779 20 C 7.539328 5.241583 5.256565 4.914256 5.440704 21 C 8.503626 6.289259 6.503713 6.129128 6.732221 22 C 9.460521 7.365749 7.566234 7.320386 7.834972 23 C 9.560181 7.552852 7.595949 7.511333 7.870765 24 C 8.714037 6.707585 6.562469 6.562979 6.804671 25 C 7.670170 5.508670 5.308907 5.204922 5.503910 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929060 5.585209 5.825827 4.937391 5.690508 37 H 8.659615 6.449476 6.798050 6.300347 7.019204 38 H 10.274783 8.229368 8.528029 8.252157 8.814281 39 H 9.033096 7.165562 6.900363 7.033040 7.137531 40 H 7.147276 5.020230 4.586410 4.572748 4.724589 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219824 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051040 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043093 8.465493 7.693703 10.053674 7.990196 33 H 5.483050 7.204116 7.028731 11.452363 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871968 4.619209 2.667281 3.396724 40 H 3.755351 4.025091 2.674280 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832546 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596874 13.568336 9.808873 44 H 3.049302 4.665491 4.602090 9.545810 5.747069 45 H 2.623374 3.921549 3.446824 7.860626 4.308937 46 H 2.745621 4.789291 4.146994 8.477258 5.020542 47 H 2.700052 4.528900 4.396531 9.376486 5.559690 48 H 3.427317 5.715037 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055099 9.015264 7.911960 6.700153 27 C 8.711421 9.628440 9.393109 8.173881 7.079435 28 C 10.088304 11.010351 10.757911 9.520390 8.445692 29 C 10.817763 11.836889 11.713371 10.535971 9.383827 30 C 10.270432 11.383243 11.420368 10.341297 9.107798 31 C 8.912956 10.044799 10.136568 9.106824 7.846105 32 H 8.879340 9.442947 9.191020 8.330405 7.694259 33 H 8.970001 10.022679 10.224537 9.403415 8.276886 34 H 5.160751 6.037927 5.861529 4.729838 3.552042 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296480 9.101421 8.733039 7.457221 6.460440 42 H 11.892842 12.903431 12.754390 11.557534 10.424633 43 H 10.976484 12.139625 12.262292 11.233656 9.970248 44 H 6.692581 7.867233 8.214280 7.467604 6.220816 45 H 5.283435 6.336368 6.570607 5.817235 4.652506 46 H 6.374903 7.348613 7.216853 6.058120 4.837743 47 H 6.758736 7.900336 8.039850 7.068845 5.767807 48 H 7.786844 8.873841 8.856174 7.736184 6.466002 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348082 4.237514 4.660453 4.382062 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309232 9.146109 10.504757 11.118324 10.448024 38 H 10.029816 10.650172 12.032749 12.826661 12.324543 39 H 8.139315 8.219529 9.518572 10.628889 10.573990 40 H 5.883805 6.142762 7.490287 8.483720 8.304184 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756331 9.310290 8.046209 5.279226 5.197183 37 H 9.072875 9.301219 9.026174 5.700338 6.817863 38 H 10.971873 10.242507 10.818341 7.063400 8.931860 39 H 9.411359 8.364149 9.786856 4.994558 8.045867 40 H 7.099405 7.196703 7.761605 2.741957 5.591222 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024976 5.155092 6.903201 5.941829 43 H 2.128704 7.013679 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365632 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513064 48 H 3.200020 7.616004 5.752999 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279472 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756025 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843076 10.147180 7.398559 5.472343 42 H 10.990460 12.196738 13.897875 11.612035 9.505206 43 H 9.597245 11.068628 13.046750 11.520531 9.212926 44 H 5.528248 6.684873 8.665984 8.017205 5.814952 45 H 4.821003 5.454506 7.177334 6.353698 4.313690 46 H 5.806219 6.818423 8.372636 6.278738 3.955092 47 H 5.431129 6.955501 8.830809 7.476263 5.102196 48 H 6.719075 8.079679 9.865093 7.988519 5.618490 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245833315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847562553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000007 0.000013 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000277 0.000001168 -0.000000217 2 9 0.000001231 0.000001533 0.000000526 3 9 0.000000521 0.000000463 0.000000262 4 8 -0.000000046 -0.000000136 -0.000000013 5 7 0.000001373 -0.000000296 0.000000761 6 7 0.000001106 -0.000000864 0.000000644 7 7 0.000002181 -0.000000518 0.000001191 8 7 -0.000000593 0.000000133 -0.000000340 9 7 -0.000002355 -0.000003046 -0.000000997 10 6 0.000001621 -0.000001086 0.000000989 11 6 0.000001806 -0.000000028 0.000000991 12 6 0.000000857 0.000000219 0.000000421 13 6 0.000000323 0.000000364 0.000000142 14 6 -0.000000060 0.000000992 -0.000000134 15 6 -0.000000580 0.000001213 -0.000000403 16 6 -0.000000240 0.000000667 -0.000000186 17 6 -0.000000696 0.000000506 -0.000000377 18 6 -0.000000757 0.000000006 -0.000000499 19 6 -0.000002018 -0.000002596 -0.000000833 20 6 -0.000001110 -0.000000687 -0.000000477 21 6 -0.000001218 -0.000000891 -0.000000553 22 6 -0.000001526 -0.000001506 -0.000000689 23 6 -0.000001726 -0.000001927 -0.000000758 24 6 -0.000001626 -0.000001716 -0.000000705 25 6 -0.000001327 -0.000001082 -0.000000656 26 6 0.000000650 0.000000694 0.000000278 27 6 0.000000475 0.000000434 0.000000174 28 6 0.000000745 0.000000689 0.000000335 29 6 0.000001149 0.000001270 0.000000484 30 6 0.000001309 0.000001559 0.000000532 31 6 0.000000990 0.000001299 0.000000471 32 1 0.000001718 -0.000001578 0.000001062 33 1 0.000001960 0.000000524 0.000001012 34 1 -0.000000292 -0.000000279 -0.000000129 35 1 0.000000246 0.000001441 0.000000000 36 1 -0.000000736 0.000000537 -0.000000444 37 1 -0.000001012 -0.000000592 -0.000000499 38 1 -0.000001585 -0.000001678 -0.000000684 39 1 -0.000001812 -0.000002028 -0.000000798 40 1 -0.000001263 -0.000000921 -0.000000594 41 1 0.000000102 0.000000028 0.000000056 42 1 0.000001335 0.000001472 0.000000576 43 1 0.000001649 0.000001964 0.000000711 44 1 0.000001021 0.000000642 0.000000505 45 1 0.000000598 -0.000000133 0.000000344 46 1 -0.000000866 0.000000754 -0.000000533 47 1 -0.000000846 0.000001583 -0.000000597 48 1 -0.000000398 0.000001434 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.55D-11 DEPred=-3.18D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.06832016D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71520 0.28480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.045057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900800 8.090843 6.694011 2 9 0 -1.723570 11.016848 3.033704 3 9 0 2.311083 9.211224 -0.086310 4 8 0 1.182468 8.320951 4.470131 5 7 0 1.081533 11.278822 4.989412 6 7 0 2.355156 11.067800 5.378245 7 7 0 2.183458 13.004704 4.225258 8 7 0 -0.474356 7.323292 6.509527 9 7 0 3.564423 4.011021 12.041782 10 6 0 2.971848 12.129521 4.897514 11 6 0 1.001227 12.430687 4.301015 12 6 0 0.044779 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246134 7.079331 3.480130 16 6 0 -1.420545 7.885672 5.816485 17 6 0 -2.169509 7.369003 8.064574 18 6 0 -0.874058 7.026975 7.792590 19 6 0 2.813721 4.524072 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191064 6.311961 10.084733 22 6 0 0.701822 5.700188 10.942720 23 6 0 1.886970 5.155126 10.439304 24 6 0 2.162989 5.231895 9.071955 25 6 0 1.260677 5.843338 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216692 9.193192 1.985001 28 6 0 1.305865 9.653687 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001701 0.958258 31 6 0 -0.719155 10.539121 2.255743 32 1 0 4.028206 12.281046 5.043834 33 1 0 0.073641 12.798906 3.895189 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959725 4.117380 36 1 0 -2.727619 7.220861 8.972581 37 1 0 -1.093660 6.747440 10.489823 38 1 0 0.493890 5.647059 12.001426 39 1 0 3.079477 4.810968 8.684753 40 1 0 1.467157 5.898129 7.163152 41 1 0 1.944557 8.498202 2.371684 42 1 0 0.505970 10.884642 -0.871749 43 1 0 -1.366772 11.708201 0.598871 44 1 0 -0.910050 10.827569 5.197705 45 1 0 0.190136 9.913119 6.237514 46 1 0 -0.388021 6.452609 3.714424 47 1 0 -2.155313 6.497324 3.620380 48 1 0 -1.183264 7.378030 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831689 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378461 3.429582 5.616913 3.004803 0.000000 6 N 6.182118 4.704835 5.771497 3.121705 1.348271 7 N 7.489356 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577359 13.255322 9.032115 10.426964 10 C 7.350260 5.172889 5.813051 4.229627 2.074951 11 C 6.307653 3.321074 5.597257 4.117205 1.344296 12 C 3.965846 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790718 2.436165 3.824311 15 C 3.753680 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230192 9.481899 5.006194 5.942439 18 C 2.538971 6.267995 8.774573 4.116116 5.455304 19 C 8.173560 11.465560 12.345006 8.002623 9.420409 20 C 3.976234 7.543410 9.508923 4.793167 6.229240 21 C 4.690851 8.614032 10.868145 6.119345 7.228520 22 C 6.061819 9.833715 11.685744 6.999560 8.167448 23 C 6.750437 10.111316 11.288063 6.793365 8.237093 24 C 6.282528 9.221252 9.986531 5.628541 7.375772 25 C 4.970174 7.911066 9.025907 4.496446 6.326410 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389519 31 C 5.518321 1.357313 4.053500 3.666056 3.355978 32 H 8.263897 6.222680 6.220184 4.910164 3.112923 33 H 6.232701 2.673548 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119543 10.555263 6.063913 6.844145 37 H 4.413465 8.615007 11.380558 6.625209 7.451134 38 H 6.757563 10.685121 12.732589 8.021486 9.012791 39 H 7.105234 9.670397 9.842979 5.803591 7.712358 40 H 4.909902 7.309881 8.015204 3.633658 5.815987 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902531 43 H 7.251845 2.556107 4.497887 5.740971 5.045337 44 H 3.700227 2.319600 6.396021 3.345315 2.052662 45 H 3.617038 3.891644 6.706849 2.577473 2.053653 46 H 4.227980 4.804097 5.416705 2.555040 5.203606 47 H 3.541506 4.577847 6.407300 3.897239 5.934151 48 H 4.647016 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780755 11.995475 7.608463 0.000000 10 C 1.318584 1.356256 6.129824 10.830593 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435731 3.585620 3.288211 9.919175 3.463119 13 C 3.210723 4.413598 2.959806 9.975285 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135667 10.288725 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176397 17 C 6.431955 8.090105 2.300827 7.744172 7.689366 18 C 5.708340 7.603125 1.376160 6.844832 7.014873 19 C 8.852867 11.076970 6.466732 1.158931 9.957783 20 C 6.183376 8.269086 2.455417 5.378752 7.478786 21 C 7.159069 9.206769 3.726277 4.819548 8.411615 22 C 7.906210 10.033718 4.865292 3.500815 9.112292 23 C 7.797001 10.015895 5.071485 2.586650 8.973884 24 C 6.909284 9.160101 4.230315 3.503487 8.102929 25 C 6.047927 8.252712 2.851617 4.822716 7.313932 26 C 3.660008 4.168026 4.416993 11.331580 4.287131 27 C 4.040341 4.525595 5.179528 11.554461 4.492809 28 C 5.013261 4.953491 6.521647 12.881405 5.162894 29 C 5.607314 5.082421 7.185223 13.935877 5.627315 30 C 5.335907 4.756028 6.661274 13.759925 5.457772 31 C 4.413718 4.287570 5.338180 12.519252 4.809556 32 H 2.093536 2.144024 6.855701 10.843416 1.077154 33 H 3.225135 2.145373 6.092407 12.481164 3.138843 34 H 3.450929 5.364176 1.995169 8.158929 4.689763 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317977 8.950341 3.339809 7.701484 8.554826 37 H 7.529148 9.441273 4.069140 5.620881 8.761797 38 H 8.758725 10.837821 5.823075 3.479428 9.931171 39 H 7.113760 9.371620 4.865502 3.484928 8.241116 40 H 5.540751 7.723193 2.495553 5.635666 6.799078 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520388 5.769586 8.253938 14.945236 6.396458 43 H 6.091410 5.237914 7.413480 14.645937 6.122047 44 H 3.279005 3.905812 3.767049 10.645544 4.105402 45 H 2.599796 4.192899 2.687516 8.939244 3.800784 46 H 5.620791 7.057152 2.928847 9.535620 6.701921 47 H 6.657602 7.844540 3.443111 10.479365 7.722726 48 H 5.898797 6.796931 4.135816 11.232186 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505336 1.499263 2.477733 17 C 7.059645 4.642831 4.775280 3.903996 4.685474 18 C 6.701335 4.261539 4.243360 3.657516 4.328799 19 C 10.728975 8.843288 8.894506 8.885685 9.193785 20 C 7.539325 5.241581 5.256564 4.914257 5.440706 21 C 8.503632 6.289264 6.503716 6.129130 6.732222 22 C 9.460524 7.365751 7.566237 7.320387 7.834975 23 C 9.560174 7.552847 7.595948 7.511334 7.870770 24 C 8.714021 6.707573 6.562463 6.562979 6.804678 25 C 7.670155 5.508658 5.308901 5.204922 5.503917 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569940 4.767812 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884524 34 H 4.661540 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929067 5.585215 5.825829 4.937391 5.690505 37 H 8.659630 6.449488 6.798058 6.300349 7.019202 38 H 10.274791 8.229373 8.528034 8.252159 8.814282 39 H 9.033073 7.165544 6.900354 7.033039 7.137541 40 H 7.147253 5.020211 4.586399 4.572747 4.724599 41 H 4.480695 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277347 6.743691 27 C 4.831656 7.194111 6.541547 10.561881 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908978 8.511966 12.922797 9.527378 30 C 5.825089 8.127483 7.909771 12.699382 9.051039 31 C 4.495734 6.774637 6.558647 11.440323 7.717162 32 H 7.043094 8.465501 7.693706 10.053665 7.990196 33 H 5.483050 7.204120 7.028731 11.452354 8.019247 34 H 2.498466 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665087 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284531 9.832547 6.940996 42 H 7.578770 9.968740 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568334 9.808872 44 H 3.049303 4.665496 4.602090 9.545803 5.747066 45 H 2.623375 3.921556 3.446824 7.860619 4.308935 46 H 2.745622 4.789289 4.146996 8.477266 5.020547 47 H 2.700051 4.528895 4.396531 9.376493 5.559693 48 H 3.427317 5.715035 5.377689 10.154611 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012204 9.055102 9.015263 7.911955 6.700148 27 C 8.711425 9.628443 9.393109 8.173877 7.079431 28 C 10.088307 11.010354 10.757911 9.520387 8.445688 29 C 10.817766 11.836892 11.713370 10.535967 9.383824 30 C 10.270435 11.383245 11.420367 10.341293 9.107794 31 C 8.912959 10.044801 10.136566 9.106819 7.846100 32 H 8.879351 9.442954 9.191013 8.330385 7.694241 33 H 8.970005 10.022680 10.224529 9.403400 8.276873 34 H 5.160755 6.037930 5.861528 4.729833 3.552036 35 H 6.797327 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237330 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296484 9.101425 8.733039 7.457218 6.460437 42 H 11.892845 12.903434 12.754389 11.557530 10.424630 43 H 10.976487 12.139626 12.262290 11.233650 9.970244 44 H 6.692585 7.867234 8.214274 7.467593 6.220805 45 H 5.283441 6.336370 6.570600 5.817221 4.652492 46 H 6.374905 7.348617 7.216860 6.058129 4.837752 47 H 6.758735 7.900337 8.039856 7.068855 5.767816 48 H 7.786846 8.873844 8.856180 7.736191 6.466009 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176476 5.772236 6.334908 6.329209 33 H 3.348085 4.237518 4.660458 4.382066 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105495 37 H 8.309239 9.146116 10.504764 11.118331 10.448031 38 H 10.029821 10.650177 12.032754 12.826666 12.324547 39 H 8.139307 8.219522 9.518565 10.628882 10.573983 40 H 5.883796 6.142753 7.490279 8.483713 8.304176 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756333 9.310301 8.046215 5.279228 5.197182 37 H 9.072881 9.301242 9.026186 5.700345 6.817864 38 H 10.971877 10.242522 10.818346 7.063405 8.931861 39 H 9.411351 8.364117 9.786835 4.994549 8.045865 40 H 7.099396 7.196673 7.761585 2.741944 5.591221 41 H 3.357700 5.078572 4.931273 3.150424 4.414838 42 H 3.376614 7.024971 5.155096 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279467 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843083 10.147186 7.398553 5.472335 42 H 10.990461 12.196745 13.897880 11.612028 9.505200 43 H 9.597247 11.068635 13.046753 11.520523 9.212919 44 H 5.528254 6.684884 8.665988 8.017189 5.814935 45 H 4.821011 5.454520 7.177340 6.353678 4.313668 46 H 5.806217 6.818423 8.372639 6.278750 3.955105 47 H 5.431123 6.955496 8.830808 7.476277 5.102211 48 H 6.719073 8.079679 9.865095 7.988528 5.618499 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187558 4.648969 4.321502 47 H 4.729871 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245998431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847727675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000000 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001178 -0.000000234 2 9 0.000001242 0.000001523 0.000000515 3 9 0.000000546 0.000000455 0.000000247 4 8 -0.000000048 -0.000000137 -0.000000008 5 7 0.000001264 -0.000000232 0.000000705 6 7 0.000001146 -0.000000898 0.000000716 7 7 0.000002103 -0.000000563 0.000001161 8 7 -0.000000602 0.000000092 -0.000000328 9 7 -0.000002348 -0.000003065 -0.000000992 10 6 0.000001670 -0.000001028 0.000000987 11 6 0.000001826 -0.000000030 0.000000984 12 6 0.000000841 0.000000194 0.000000416 13 6 0.000000315 0.000000417 0.000000128 14 6 -0.000000055 0.000000989 -0.000000121 15 6 -0.000000586 0.000001206 -0.000000415 16 6 -0.000000309 0.000000715 -0.000000236 17 6 -0.000000633 0.000000511 -0.000000377 18 6 -0.000000762 -0.000000018 -0.000000413 19 6 -0.000001905 -0.000002666 -0.000000723 20 6 -0.000001108 -0.000000676 -0.000000515 21 6 -0.000001210 -0.000000861 -0.000000616 22 6 -0.000001619 -0.000001442 -0.000000639 23 6 -0.000001778 -0.000001899 -0.000000795 24 6 -0.000001639 -0.000001713 -0.000000859 25 6 -0.000001383 -0.000001077 -0.000000629 26 6 0.000000612 0.000000723 0.000000256 27 6 0.000000442 0.000000450 0.000000213 28 6 0.000000719 0.000000722 0.000000311 29 6 0.000001134 0.000001273 0.000000495 30 6 0.000001305 0.000001535 0.000000580 31 6 0.000001048 0.000001262 0.000000450 32 1 0.000001726 -0.000001580 0.000001074 33 1 0.000002013 0.000000500 0.000001029 34 1 -0.000000285 -0.000000289 -0.000000128 35 1 0.000000258 0.000001423 0.000000010 36 1 -0.000000732 0.000000538 -0.000000447 37 1 -0.000000996 -0.000000569 -0.000000486 38 1 -0.000001563 -0.000001666 -0.000000659 39 1 -0.000001799 -0.000002069 -0.000000792 40 1 -0.000001266 -0.000000947 -0.000000589 41 1 0.000000120 0.000000023 0.000000063 42 1 0.000001337 0.000001468 0.000000579 43 1 0.000001649 0.000001957 0.000000706 44 1 0.000001055 0.000000632 0.000000511 45 1 0.000000602 -0.000000126 0.000000337 46 1 -0.000000867 0.000000752 -0.000000535 47 1 -0.000000841 0.000001585 -0.000000598 48 1 -0.000000395 0.000001427 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003065 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000029 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 2.14D-11 DEPred=-4.05D-12 R=-5.28D+00 Trust test=-5.28D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.79209023D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 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2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 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2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 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-0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.330149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900783 8.090877 6.694022 2 9 0 -1.723583 11.016831 3.033688 3 9 0 2.311106 9.211236 -0.086296 4 8 0 1.182476 8.320971 4.470143 5 7 0 1.081510 11.278839 4.989416 6 7 0 2.355129 11.067834 5.378270 7 7 0 2.183431 13.004723 4.225258 8 7 0 -0.474353 7.323283 6.509524 9 7 0 3.564408 4.010969 12.041764 10 6 0 2.971818 12.129556 4.897537 11 6 0 1.001204 12.430695 4.301003 12 6 0 0.044762 10.309829 5.235365 13 6 0 0.064244 9.133179 4.230342 14 6 0 -1.252285 8.309440 4.388234 15 6 0 -1.246108 7.079320 3.480136 16 6 0 -1.420539 7.885674 5.816485 17 6 0 -2.169492 7.369037 8.064586 18 6 0 -0.874050 7.026985 7.792593 19 6 0 2.813710 4.524031 11.323196 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191030 6.312012 10.084740 22 6 0 0.701851 5.700225 10.942724 23 6 0 1.886964 5.155099 10.439295 24 6 0 2.162953 5.231817 9.071936 25 6 0 1.260647 5.843273 8.221562 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216704 9.193202 1.985009 28 6 0 1.305879 9.653691 0.684419 29 6 0 0.399086 10.549138 0.148832 30 6 0 -0.633366 11.001686 0.958247 31 6 0 -0.719159 10.539111 2.255734 32 1 0 4.028172 12.281093 5.043872 33 1 0 0.073621 12.798901 3.895158 34 1 0 1.028596 7.882529 5.322473 35 1 0 -2.084130 8.959710 4.117370 36 1 0 -2.727597 7.220907 8.972598 37 1 0 -1.093596 6.747544 10.489839 38 1 0 0.493943 5.647137 12.001436 39 1 0 3.079415 4.810839 8.684725 40 1 0 1.467103 5.898025 7.163130 41 1 0 1.944574 8.498221 2.371699 42 1 0 0.505979 10.884630 -0.871753 43 1 0 -1.366780 11.708176 0.598853 44 1 0 -0.910072 10.827571 5.197694 45 1 0 0.190115 9.913133 6.237514 46 1 0 -0.387991 6.452607 3.714440 47 1 0 -2.155284 6.497306 3.620381 48 1 0 -1.183232 7.378013 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831672 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378424 3.429588 5.616915 3.004800 0.000000 6 N 6.182078 4.704845 5.771515 3.121709 1.348271 7 N 7.489320 4.542721 5.744244 4.795770 2.185598 8 N 2.551627 5.223438 7.404592 2.810612 4.514185 9 N 9.329667 12.577376 13.255315 9.032119 10.427000 10 C 7.350220 5.172899 5.813065 4.229626 2.074952 11 C 6.307619 3.321079 5.597245 4.117196 1.344296 12 C 3.965812 2.911061 5.887555 2.415682 1.440249 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942411 18 C 2.538971 6.267995 8.774569 4.116111 5.455299 19 C 8.173560 11.465576 12.345000 8.002626 9.420442 20 C 3.976234 7.543416 9.508917 4.793164 6.229248 21 C 4.690852 8.614022 10.868126 6.119325 7.228489 22 C 6.061820 9.833711 11.685725 6.999544 8.167432 23 C 6.750436 10.111329 11.288056 6.793366 8.237119 24 C 6.282526 9.221280 9.986538 5.628562 7.375837 25 C 4.970172 7.911092 9.025915 4.496470 6.326471 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351664 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731216 3.612043 2.345440 4.924648 4.942612 30 C 6.820051 2.344409 3.600930 4.776706 4.389526 31 C 5.518309 1.357313 4.053500 3.666056 3.355983 32 H 8.263857 6.222692 6.220206 4.910165 3.112924 33 H 6.232673 2.673546 5.807724 4.648874 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413012 35 H 2.839178 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063902 6.844111 37 H 4.413467 8.614980 11.380527 6.625173 7.451066 38 H 6.757564 10.685109 12.732563 8.021461 9.012754 39 H 7.105232 9.670437 9.842998 5.803629 7.712455 40 H 4.909897 7.309921 8.015228 3.633711 5.816087 41 H 6.505835 4.498556 2.585436 2.239570 3.915247 42 H 8.755115 4.498988 2.583733 5.963711 5.902536 43 H 7.251834 2.556107 4.497887 5.740971 5.045344 44 H 3.700192 2.319600 6.396020 3.345315 2.052662 45 H 3.616997 3.891644 6.706850 2.577472 2.053652 46 H 4.227997 4.804099 5.416711 2.555041 5.203606 47 H 3.541540 4.577846 6.407301 3.897241 5.934151 48 H 4.647035 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675361 0.000000 9 N 9.780790 11.995519 7.608463 0.000000 10 C 1.318584 1.356256 6.129834 10.830633 0.000000 11 C 2.202500 1.316399 5.756777 11.720972 2.080831 12 C 2.435732 3.585620 3.288224 9.919205 3.463119 13 C 3.210729 4.413596 2.959811 9.975294 4.228169 14 C 4.647833 5.820343 2.465269 10.012687 5.718018 15 C 5.699128 6.886751 3.135652 10.288699 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431919 8.090076 2.300827 7.744171 7.689331 18 C 5.708328 7.603119 1.376160 6.844831 7.014862 19 C 8.852898 11.077009 6.466732 1.158931 9.957817 20 C 6.183377 8.269094 2.455416 5.378751 7.478788 21 C 7.159024 9.206735 3.726273 4.819549 8.411570 22 C 7.906181 10.033699 4.865289 3.500815 9.112263 23 C 7.797024 10.015925 5.071484 2.586650 8.973910 24 C 6.909356 9.160174 4.230316 3.503487 8.103005 25 C 6.047994 8.252778 2.851619 4.822716 7.314001 26 C 3.660021 4.168025 4.416995 11.331587 4.287140 27 C 4.040356 4.525590 5.179528 11.554461 4.492819 28 C 5.013279 4.953489 6.521647 12.881404 5.162909 29 C 5.607332 5.082423 7.185223 13.935880 5.627332 30 C 5.335924 4.756034 6.661276 13.759934 5.457788 31 C 4.413731 4.287574 5.338183 12.519264 4.809569 32 H 2.093536 2.144024 6.855709 10.843455 1.077154 33 H 3.225135 2.145373 6.092420 12.481208 3.138842 34 H 3.450937 5.364177 1.995169 8.158933 4.689768 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317933 8.950305 3.339809 7.701481 8.554782 37 H 7.529060 9.441195 4.069133 5.620882 8.761706 38 H 8.758669 10.837776 5.823072 3.479429 9.931113 39 H 7.113875 9.371732 4.865506 3.484928 8.241238 40 H 5.540870 7.723300 2.495559 5.635667 6.799196 41 H 3.976297 4.878656 4.934904 10.782831 4.541110 42 H 6.520407 5.769588 8.253938 14.945238 6.396476 43 H 6.091426 5.237923 7.413483 14.645949 6.122064 44 H 3.279004 3.905814 3.767065 10.645578 4.105402 45 H 2.599792 4.192900 2.687532 8.939280 3.800782 46 H 5.620797 7.057150 2.928827 9.535585 6.701924 47 H 6.657606 7.844539 3.443096 10.479333 7.722729 48 H 5.898804 6.796930 4.135803 11.232158 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059621 4.642809 4.775270 3.903996 4.685484 18 C 6.701333 4.261537 4.243357 3.657514 4.328793 19 C 10.729013 8.843316 8.894515 8.885682 9.193760 20 C 7.539336 5.241591 5.256566 4.914254 5.440693 21 C 8.503606 6.289243 6.503701 6.129124 6.732217 22 C 9.460512 7.365743 7.566226 7.320382 7.834965 23 C 9.560204 7.552870 7.595955 7.511331 7.870748 24 C 8.714087 6.707625 6.562487 6.562978 6.804646 25 C 7.670217 5.508709 5.308926 5.204922 5.503886 26 C 3.274622 2.526942 1.516902 2.515738 3.005707 27 C 3.986431 3.631132 2.524537 3.557026 3.573422 28 C 4.569930 4.767813 3.792909 4.697814 4.577778 29 C 4.598187 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501494 3.035396 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585188 5.825818 4.937392 5.690518 37 H 8.659566 6.449437 6.798025 6.300340 7.019207 38 H 10.274757 8.229349 8.528015 8.252152 8.814278 39 H 9.033172 7.165619 6.900392 7.033041 7.137500 40 H 7.147350 5.020294 4.586445 4.572750 4.724555 41 H 4.480682 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676126 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277354 6.743691 27 C 4.831656 7.194106 6.541543 10.561881 7.379016 28 C 6.074319 8.471405 7.885291 11.906744 8.755035 29 C 6.521301 8.908973 8.511963 12.922799 9.527377 30 C 5.825088 8.127476 7.909770 12.699390 9.051040 31 C 4.495733 6.774629 6.558645 11.440333 7.717164 32 H 7.043088 8.465462 7.693692 10.053698 7.990194 33 H 5.483048 7.204104 7.028734 11.452394 8.019262 34 H 2.498463 4.243892 3.233188 7.104564 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635704 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832542 6.940990 42 H 7.578769 9.968736 9.584195 13.946313 10.596231 43 H 6.468238 8.672349 8.596873 13.568344 9.808875 44 H 3.049301 4.665476 4.602092 9.545834 5.747079 45 H 2.623369 3.921526 3.446820 7.860651 4.308946 46 H 2.745620 4.789296 4.146986 8.477232 5.020526 47 H 2.700053 4.528915 4.396529 9.376463 5.559680 48 H 3.427317 5.715044 5.377683 10.154585 6.478350 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015267 7.911975 6.700168 27 C 8.711407 9.628427 9.393108 8.173891 7.079446 28 C 10.088290 11.010339 10.757909 9.520399 8.445701 29 C 10.817751 11.836879 11.713371 10.535982 9.383838 30 C 10.270422 11.383236 11.420372 10.341312 9.107813 31 C 8.912947 10.044793 10.136574 9.106841 7.846122 32 H 8.879298 9.442917 9.191036 8.330464 7.694312 33 H 8.969989 10.022677 10.224562 9.403463 8.276930 34 H 5.160736 6.037916 5.861530 4.729854 3.552060 35 H 6.797325 8.060483 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296464 9.101406 8.733034 7.457229 6.460449 42 H 11.892829 12.903421 12.754390 11.557544 10.424643 43 H 10.976476 12.139619 12.262298 11.233672 9.970263 44 H 6.692571 7.867232 8.214300 7.467643 6.220854 45 H 5.283417 6.336361 6.570628 5.817282 4.652553 46 H 6.374894 7.348600 7.216829 6.058086 4.837711 47 H 6.758739 7.900333 8.039830 7.068810 5.767773 48 H 7.786839 8.873832 8.856156 7.736159 6.465979 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176870 5.176491 5.772257 6.334931 6.329230 33 H 3.348069 4.237496 4.660434 4.382045 3.515004 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235663 8.262800 9.533167 9.935397 9.105488 37 H 8.309209 9.146084 10.504734 11.118302 10.448003 38 H 10.029801 10.650154 12.032730 12.826645 12.324530 39 H 8.139340 8.219549 9.518590 10.628909 10.574015 40 H 5.883835 6.142786 7.490308 8.483742 8.304209 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721987 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774545 0.000000 33 H 2.902217 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017850 4.409610 3.507371 0.000000 36 H 7.756324 9.310252 8.046194 5.279218 5.197184 37 H 9.072853 9.301141 9.026136 5.700312 6.817858 38 H 10.971861 10.242453 10.818325 7.063383 8.931858 39 H 9.411386 8.364248 9.786924 4.994585 8.045872 40 H 7.099433 7.196797 7.761670 2.742000 5.591227 41 H 3.357700 5.078583 4.931252 3.150422 4.414838 42 H 3.376614 7.024996 5.155075 6.903200 5.941829 43 H 2.128704 7.013696 3.758997 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665051 3.718583 2.379853 3.252109 46 H 4.351667 7.432438 6.365626 2.576270 3.053654 47 H 4.501211 8.585665 6.689814 3.866917 2.513064 48 H 3.200022 7.616010 5.752992 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843050 10.147159 7.398577 5.472367 42 H 10.990456 12.196716 13.897859 11.612053 9.505227 43 H 9.597239 11.068608 13.046738 11.520557 9.212951 44 H 5.528229 6.684841 8.665971 8.017260 5.815008 45 H 4.820976 5.454460 7.177314 6.353763 4.313764 46 H 5.806226 6.818423 8.372627 6.278697 3.955047 47 H 5.431147 6.955519 8.830814 7.476216 5.102146 48 H 6.719085 8.079681 9.865087 7.988488 5.618459 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440123 6.187561 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245271386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847000608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000016 -0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3176 2645. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001188 -0.000000237 2 9 0.000001233 0.000001537 0.000000522 3 9 0.000000570 0.000000446 0.000000237 4 8 -0.000000128 -0.000000157 -0.000000058 5 7 0.000001485 -0.000000204 0.000000601 6 7 0.000001105 -0.000000860 0.000000819 7 7 0.000001992 -0.000000396 0.000001276 8 7 -0.000000625 0.000000178 -0.000000239 9 7 -0.000002293 -0.000003114 -0.000000924 10 6 0.000001685 -0.000001315 0.000000881 11 6 0.000001798 0.000000049 0.000000949 12 6 0.000000761 0.000000148 0.000000455 13 6 0.000000432 0.000000374 0.000000112 14 6 -0.000000152 0.000000952 -0.000000126 15 6 -0.000000537 0.000001219 -0.000000438 16 6 -0.000000126 0.000000659 -0.000000266 17 6 -0.000000591 0.000000436 -0.000000392 18 6 -0.000000770 -0.000000017 -0.000000424 19 6 -0.000002132 -0.000002462 -0.000000957 20 6 -0.000001105 -0.000000674 -0.000000576 21 6 -0.000001192 -0.000000902 -0.000000587 22 6 -0.000001440 -0.000001566 -0.000000648 23 6 -0.000001773 -0.000001918 -0.000000806 24 6 -0.000001602 -0.000001735 -0.000000637 25 6 -0.000001386 -0.000001048 -0.000000579 26 6 0.000000560 0.000000764 0.000000314 27 6 0.000000462 0.000000477 0.000000130 28 6 0.000000679 0.000000708 0.000000401 29 6 0.000001124 0.000001281 0.000000501 30 6 0.000001352 0.000001546 0.000000496 31 6 0.000001078 0.000001201 0.000000490 32 1 0.000001725 -0.000001566 0.000001061 33 1 0.000002003 0.000000473 0.000001044 34 1 -0.000000287 -0.000000258 -0.000000098 35 1 0.000000265 0.000001442 0.000000007 36 1 -0.000000753 0.000000557 -0.000000448 37 1 -0.000001030 -0.000000602 -0.000000488 38 1 -0.000001585 -0.000001676 -0.000000726 39 1 -0.000001848 -0.000002009 -0.000000787 40 1 -0.000001255 -0.000000920 -0.000000587 41 1 0.000000115 0.000000004 0.000000035 42 1 0.000001324 0.000001468 0.000000593 43 1 0.000001654 0.000001962 0.000000707 44 1 0.000001057 0.000000635 0.000000511 45 1 0.000000596 -0.000000088 0.000000340 46 1 -0.000000875 0.000000756 -0.000000528 47 1 -0.000000856 0.000001579 -0.000000598 48 1 -0.000000419 0.000001449 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000040 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.59D-11 DEPred=-1.33D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.76137127D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00001 0.00001 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 -0.00001 -0.00001 -3.11532 D5 1.20136 -0.00000 0.00000 -0.00002 -0.00002 1.20134 D6 -0.89671 -0.00000 0.00000 -0.00002 -0.00002 -0.89673 D7 -2.97702 -0.00000 0.00000 -0.00002 -0.00002 -2.97704 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.880400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090820 6.694002 2 9 0 -1.723563 11.016856 3.033714 3 9 0 2.311073 9.211224 -0.086317 4 8 0 1.182464 8.320937 4.470122 5 7 0 1.081546 11.278809 4.989412 6 7 0 2.355171 11.067777 5.378228 7 7 0 2.183470 13.004694 4.225264 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564432 4.011056 12.041795 10 6 0 2.971863 12.129500 4.897500 11 6 0 1.001237 12.430682 4.301027 12 6 0 0.044789 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309447 4.388235 15 6 0 -1.246148 7.079336 3.480123 16 6 0 -1.420548 7.885668 5.816483 17 6 0 -2.169519 7.368981 8.064566 18 6 0 -0.874063 7.026969 7.792588 19 6 0 2.813727 4.524100 11.323221 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191079 6.311944 10.084730 22 6 0 0.701810 5.700179 10.942720 23 6 0 1.886974 5.155144 10.439311 24 6 0 2.163004 5.231930 9.071965 25 6 0 1.260689 5.843365 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216687 9.193189 1.984996 28 6 0 1.305858 9.653688 0.684410 29 6 0 0.399076 10.549155 0.148838 30 6 0 -0.633362 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028223 12.281018 5.043810 33 1 0 0.073648 12.798910 3.895215 34 1 0 1.028590 7.882508 5.322460 35 1 0 -2.084133 8.959732 4.117384 36 1 0 -2.727632 7.220831 8.972570 37 1 0 -1.093687 6.747402 10.489815 38 1 0 0.493869 5.647037 12.001423 39 1 0 3.079503 4.811023 8.684768 40 1 0 1.467179 5.898169 7.163161 41 1 0 1.944548 8.498192 2.371674 42 1 0 0.505966 10.884654 -0.871745 43 1 0 -1.366767 11.708217 0.598883 44 1 0 -0.910039 10.827564 5.197713 45 1 0 0.190149 9.913107 6.237514 46 1 0 -0.388037 6.452609 3.714410 47 1 0 -2.155330 6.497333 3.620375 48 1 0 -1.183282 7.378040 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831698 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378482 3.429578 5.616909 3.004806 0.000000 6 N 6.182141 4.704828 5.771481 3.121703 1.348271 7 N 7.489375 4.542709 5.744252 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329668 12.577347 13.255329 9.032113 10.426940 10 C 7.350282 5.172882 5.813039 4.229629 2.074951 11 C 6.307670 3.321072 5.597265 4.117213 1.344296 12 C 3.965865 2.911060 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753668 3.991399 5.469759 2.901693 5.033059 16 C 1.733004 4.199995 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942453 18 C 2.538971 6.267993 8.774577 4.116119 5.455305 19 C 8.173561 11.465549 12.345013 8.002621 9.420387 20 C 3.976234 7.543405 9.508927 4.793168 6.229233 21 C 4.690850 8.614031 10.868154 6.119353 7.228526 22 C 6.061819 9.833711 11.685753 6.999566 8.167448 23 C 6.750438 10.111307 11.288069 6.793364 8.237075 24 C 6.282529 9.221239 9.986532 5.628532 7.375740 25 C 4.970175 7.911054 9.025907 4.496437 6.326380 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820065 2.344409 3.600930 4.776706 4.389514 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263921 6.222672 6.220165 4.910164 3.112923 33 H 6.232714 2.673550 5.807767 4.648896 2.126930 34 H 4.167098 4.757820 5.715341 0.970761 3.413003 35 H 2.839177 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119548 10.555266 6.063919 6.844163 37 H 4.413464 8.615012 11.380570 6.625223 7.451156 38 H 6.757562 10.685120 12.732601 8.021496 9.012799 39 H 7.105235 9.670379 9.842977 5.803576 7.712312 40 H 4.909904 7.309865 8.015199 3.633638 5.815943 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755122 4.498988 2.583733 5.963711 5.902526 43 H 7.251850 2.556108 4.497887 5.740971 5.045331 44 H 3.700246 2.319600 6.396021 3.345315 2.052662 45 H 3.617062 3.891644 6.706848 2.577474 2.053653 46 H 4.227970 4.804095 5.416703 2.555038 5.203606 47 H 3.541487 4.577847 6.407302 3.897239 5.934150 48 H 4.647005 3.727065 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780734 11.995447 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830569 0.000000 11 C 2.202501 1.316399 5.756757 11.720903 2.080831 12 C 2.435731 3.585620 3.288201 9.919155 3.463119 13 C 3.210719 4.413601 2.959802 9.975279 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288744 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431976 8.090119 2.300827 7.744172 7.689386 18 C 5.708346 7.603125 1.376160 6.844832 7.014878 19 C 8.852848 11.076945 6.466733 1.158931 9.957761 20 C 6.183374 8.269079 2.455417 5.378752 7.478783 21 C 7.159084 9.206776 3.726278 4.819548 8.411629 22 C 7.906218 10.033718 4.865293 3.500815 9.112299 23 C 7.796987 10.015875 5.071485 2.586650 8.973868 24 C 6.909249 9.160065 4.230315 3.503487 8.102893 25 C 6.047896 8.252681 2.851616 4.822717 7.313901 26 C 3.659998 4.168028 4.416991 11.331576 4.287124 27 C 4.040328 4.525599 5.179529 11.554463 4.492800 28 C 5.013246 4.953493 6.521649 12.881407 5.162882 29 C 5.607299 5.082419 7.185223 13.935876 5.627302 30 C 5.335895 4.756024 6.661273 13.759920 5.457759 31 C 4.413708 4.287567 5.338177 12.519246 4.809546 32 H 2.093536 2.144024 6.855696 10.843393 1.077154 33 H 3.225135 2.145373 6.092397 12.481135 3.138843 34 H 3.450923 5.364176 1.995169 8.158927 4.689760 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318003 8.950358 3.339809 7.701485 8.554851 37 H 7.529182 9.441296 4.069141 5.620881 8.761830 38 H 8.758743 10.837829 5.823077 3.479428 9.931189 39 H 7.113708 9.371569 4.865502 3.484929 8.241062 40 H 5.540701 7.723148 2.495552 5.635666 6.799028 41 H 3.976273 4.878672 4.934908 10.782841 4.541098 42 H 6.520373 5.769583 8.253939 14.945236 6.396443 43 H 6.091398 5.237908 7.413478 14.645930 6.122034 44 H 3.279006 3.905810 3.767038 10.645521 4.105402 45 H 2.599799 4.192898 2.687505 8.939221 3.800785 46 H 5.620788 7.057155 2.928861 9.535645 6.701920 47 H 6.657599 7.844541 3.443122 10.479388 7.722724 48 H 5.898791 6.796933 4.135825 11.232206 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059655 4.642843 4.775285 3.903996 4.685469 18 C 6.701333 4.261538 4.243361 3.657517 4.328803 19 C 10.728950 8.843269 8.894500 8.885687 9.193802 20 C 7.539316 5.241573 5.256563 4.914258 5.440716 21 C 8.503634 6.289266 6.503721 6.129132 6.732228 22 C 9.460519 7.365748 7.566239 7.320389 7.834984 23 C 9.560153 7.552830 7.595943 7.511336 7.870786 24 C 8.713987 6.707546 6.562452 6.562981 6.804698 25 C 7.670126 5.508632 5.308890 5.204923 5.503936 26 C 3.274634 2.526940 1.516902 2.515737 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573420 28 C 4.569947 4.767811 3.792909 4.697815 4.577777 29 C 4.598197 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707067 5.884530 34 H 4.661541 2.620543 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585229 5.825835 4.937390 5.690499 37 H 8.659646 6.449503 6.798068 6.300351 7.019203 38 H 10.274793 8.229376 8.528039 8.252161 8.814289 39 H 9.033027 7.165508 6.900338 7.033041 7.137565 40 H 7.147212 5.020175 4.586380 4.572748 4.724624 41 H 4.480705 3.884816 2.719075 3.784436 3.663653 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453680 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511967 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699378 9.051038 31 C 4.495735 6.774640 6.558646 11.440317 7.717160 32 H 7.043098 8.465523 7.693713 10.053645 7.990196 33 H 5.483050 7.204125 7.028725 11.452327 8.019234 34 H 2.498469 4.243908 3.233198 7.104558 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284535 9.832552 6.941000 42 H 7.578771 9.968743 9.584200 13.946312 10.596234 43 H 6.468240 8.672359 8.596874 13.568327 9.808870 44 H 3.049303 4.665504 4.602086 9.545781 5.747055 45 H 2.623379 3.921572 3.446824 7.860596 4.308925 46 H 2.745623 4.789287 4.147004 8.477289 5.020562 47 H 2.700050 4.528886 4.396535 9.376514 5.559704 48 H 3.427317 5.715031 5.377693 10.154629 6.478373 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015260 7.911947 6.700140 27 C 8.711433 9.628450 9.393111 8.173874 7.079427 28 C 10.088315 11.010361 10.757913 9.520385 8.445686 29 C 10.817772 11.836896 11.713370 10.535963 9.383820 30 C 10.270438 11.383246 11.420363 10.341285 9.107787 31 C 8.912962 10.044801 10.136561 9.106809 7.846091 32 H 8.879371 9.442966 9.190999 8.330349 7.694210 33 H 8.970000 10.022670 10.224505 9.403368 8.276844 34 H 5.160763 6.037936 5.861527 4.729824 3.552026 35 H 6.797327 8.060483 8.379221 7.515487 6.143618 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733044 7.457217 6.460435 42 H 11.892850 12.903439 12.754390 11.557527 10.424627 43 H 10.976488 12.139626 12.262285 11.233641 9.970235 44 H 6.692583 7.867226 8.214255 7.467565 6.220779 45 H 5.283444 6.336365 6.570580 5.817189 4.652461 46 H 6.374916 7.348632 7.216882 6.058156 4.837778 47 H 6.758738 7.900345 8.039875 7.068882 5.767841 48 H 7.786852 8.873854 8.856196 7.736211 6.466027 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176848 5.176463 5.772219 6.334889 6.329193 33 H 3.348099 4.237534 4.660476 4.382082 3.515034 34 H 3.182845 3.590534 4.972472 5.854372 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235677 8.262810 9.533175 9.935406 9.105499 37 H 8.309249 9.146128 10.504775 11.118340 10.448038 38 H 10.029827 10.650187 12.032763 12.826673 12.324551 39 H 8.139294 8.219514 9.518559 10.628874 10.573971 40 H 5.883782 6.142743 7.490272 8.483705 8.304165 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721980 5.487672 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902241 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756337 9.310329 8.046221 5.279235 5.197181 37 H 9.072889 9.301282 9.026194 5.700358 6.817864 38 H 10.971880 10.242546 10.818341 7.063413 8.931860 39 H 9.411337 8.364058 9.786794 4.994535 8.045864 40 H 7.099382 7.196621 7.761548 2.741923 5.591220 41 H 3.357700 5.078562 4.931290 3.150426 4.414838 42 H 3.376614 7.024950 5.155112 6.903202 5.941831 43 H 2.128704 7.013658 3.759017 6.533451 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351662 7.432430 6.365641 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200019 7.615996 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843097 10.147198 7.398547 5.472326 42 H 10.990464 12.196754 13.897887 11.612021 9.505192 43 H 9.597251 11.068641 13.046755 11.520510 9.212907 44 H 5.528265 6.684893 8.665985 8.017155 5.814902 45 H 4.821029 5.454538 7.177343 6.353636 4.313624 46 H 5.806213 6.818428 8.372651 6.278782 3.955137 47 H 5.431111 6.955490 8.830812 7.476310 5.102245 48 H 6.719066 8.079680 9.865103 7.988553 5.618522 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187556 4.648968 4.321504 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322967 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246920841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848650104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000010 -0.000025 0.000028 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3466 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2552 488. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 0.000001184 -0.000000259 2 9 0.000001212 0.000001533 0.000000552 3 9 0.000000506 0.000000461 0.000000268 4 8 0.000000044 -0.000000147 0.000000039 5 7 0.000000980 -0.000000209 0.000000797 6 7 0.000001290 -0.000000954 0.000000575 7 7 0.000002154 -0.000000696 0.000001006 8 7 -0.000000617 0.000000016 -0.000000287 9 7 -0.000002343 -0.000003053 -0.000001003 10 6 0.000001660 -0.000000802 0.000001169 11 6 0.000001833 -0.000000102 0.000000999 12 6 0.000000821 0.000000198 0.000000413 13 6 0.000000226 0.000000554 0.000000208 14 6 0.000000098 0.000001002 -0.000000131 15 6 -0.000000594 0.000001162 -0.000000410 16 6 -0.000000447 0.000000771 -0.000000169 17 6 -0.000000525 0.000000546 -0.000000361 18 6 -0.000000758 -0.000000036 -0.000000452 19 6 -0.000001967 -0.000002683 -0.000000760 20 6 -0.000001124 -0.000000655 -0.000000552 21 6 -0.000001168 -0.000000878 -0.000000592 22 6 -0.000001629 -0.000001414 -0.000000674 23 6 -0.000001730 -0.000001897 -0.000000731 24 6 -0.000001724 -0.000001664 -0.000000919 25 6 -0.000001320 -0.000001145 -0.000000598 26 6 0.000000667 0.000000650 0.000000224 27 6 0.000000444 0.000000409 0.000000261 28 6 0.000000690 0.000000792 0.000000192 29 6 0.000001185 0.000001220 0.000000513 30 6 0.000001303 0.000001514 0.000000627 31 6 0.000001054 0.000001324 0.000000361 32 1 0.000001742 -0.000001590 0.000001076 33 1 0.000002058 0.000000521 0.000001028 34 1 -0.000000292 -0.000000304 -0.000000178 35 1 0.000000214 0.000001432 0.000000003 36 1 -0.000000737 0.000000517 -0.000000442 37 1 -0.000001007 -0.000000552 -0.000000482 38 1 -0.000001564 -0.000001667 -0.000000665 39 1 -0.000001790 -0.000002073 -0.000000786 40 1 -0.000001269 -0.000000953 -0.000000574 41 1 0.000000118 0.000000038 0.000000096 42 1 0.000001343 0.000001461 0.000000594 43 1 0.000001638 0.000001963 0.000000711 44 1 0.000001103 0.000000618 0.000000513 45 1 0.000000609 -0.000000160 0.000000298 46 1 -0.000000880 0.000000767 -0.000000545 47 1 -0.000000854 0.000001576 -0.000000591 48 1 -0.000000372 0.000001406 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000051 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.36D-11 DEPred=-2.88D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.10318624D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43981 0.56019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.188189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090853 6.694014 2 9 0 -1.723575 11.016842 3.033699 3 9 0 2.311091 9.211229 -0.086305 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081526 11.278827 4.989413 6 7 0 2.355147 11.067811 5.378253 7 7 0 2.183448 13.004711 4.225259 8 7 0 -0.474354 7.323289 6.509526 9 7 0 3.564417 4.011004 12.041777 10 6 0 2.971838 12.129533 4.897521 11 6 0 1.001218 12.430690 4.301012 12 6 0 0.044774 10.309822 5.235366 13 6 0 0.064245 9.133174 4.230341 14 6 0 -1.252290 8.309443 4.388235 15 6 0 -1.246125 7.079328 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369013 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813717 4.524059 11.323207 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191052 6.311980 10.084735 22 6 0 0.701832 5.700202 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162976 5.231867 9.071949 25 6 0 1.260666 5.843315 8.221572 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193196 1.985003 28 6 0 1.305869 9.653689 0.684414 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028194 12.281062 5.043846 33 1 0 0.073634 12.798905 3.895180 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084131 8.959720 4.117377 36 1 0 -2.727612 7.220874 8.972586 37 1 0 -1.093637 6.747479 10.489828 38 1 0 0.493909 5.647089 12.001430 39 1 0 3.079455 4.810921 8.684744 40 1 0 1.467138 5.898091 7.163144 41 1 0 1.944563 8.498208 2.371688 42 1 0 0.505972 10.884639 -0.871750 43 1 0 -1.366775 11.708193 0.598865 44 1 0 -0.910057 10.827569 5.197702 45 1 0 0.190129 9.913123 6.237514 46 1 0 -0.388011 6.452609 3.714428 47 1 0 -2.155303 6.497318 3.620380 48 1 0 -1.183253 7.378025 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378449 3.429584 5.616913 3.004802 0.000000 6 N 6.182105 4.704838 5.771502 3.121707 1.348271 7 N 7.489344 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514176 9 N 9.329668 12.577365 13.255322 9.032117 10.426977 10 C 7.350247 5.172892 5.813055 4.229627 2.074951 11 C 6.307642 3.321076 5.597253 4.117203 1.344296 12 C 3.965835 2.911061 5.887554 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991401 5.469759 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006191 5.942430 18 C 2.538971 6.267994 8.774572 4.116115 5.455302 19 C 8.173560 11.465565 12.345006 8.002625 9.420420 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614028 10.868139 6.119338 7.228508 22 C 6.061819 9.833713 11.685738 6.999554 8.167442 23 C 6.750437 10.111320 11.288062 6.793366 8.237102 24 C 6.282527 9.221262 9.986535 5.628549 7.375795 25 C 4.970173 7.911075 9.025911 4.496456 6.326432 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924648 4.942608 30 C 6.820057 2.344409 3.600930 4.776706 4.389521 31 C 5.518317 1.357313 4.053500 3.666056 3.355979 32 H 8.263885 6.222684 6.220190 4.910164 3.112923 33 H 6.232692 2.673548 5.807741 4.648883 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119540 10.555262 6.063910 6.844134 37 H 4.413466 8.614996 11.380547 6.625196 7.451109 38 H 6.757563 10.685115 12.732580 8.021478 9.012777 39 H 7.105233 9.670412 9.842988 5.803605 7.712393 40 H 4.909900 7.309896 8.015215 3.633678 5.816023 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045339 44 H 3.700216 2.319600 6.396021 3.345315 2.052662 45 H 3.617025 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804097 5.416707 2.555040 5.203606 47 H 3.541517 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727067 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780768 11.995491 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830608 0.000000 11 C 2.202501 1.316399 5.756769 11.720945 2.080831 12 C 2.435731 3.585620 3.288215 9.919185 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699125 6.886752 3.135663 10.288718 6.730882 16 C 4.957205 6.459513 1.300712 8.866630 6.176395 17 C 6.431944 8.090095 2.300827 7.744171 7.689355 18 C 5.708336 7.603123 1.376160 6.844832 7.014869 19 C 8.852878 11.076983 6.466732 1.158931 9.957795 20 C 6.183377 8.269089 2.455417 5.378752 7.478786 21 C 7.159052 9.206756 3.726275 4.819549 8.411598 22 C 7.906199 10.033710 4.865291 3.500815 9.112281 23 C 7.797009 10.015905 5.071484 2.586650 8.973893 24 C 6.909310 9.160127 4.230315 3.503487 8.102956 25 C 6.047951 8.252735 2.851618 4.822717 7.313957 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040345 4.525594 5.179528 11.554463 4.492811 28 C 5.013266 4.953491 6.521647 12.881406 5.162898 29 C 5.607319 5.082422 7.185223 13.935879 5.627320 30 C 5.335912 4.756030 6.661275 13.759928 5.457776 31 C 4.413722 4.287571 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855704 10.843431 1.077154 33 H 3.225135 2.145373 6.092410 12.481179 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317963 8.950329 3.339809 7.701483 8.554812 37 H 7.529116 9.441243 4.069137 5.620882 8.761764 38 H 8.758705 10.837803 5.823074 3.479429 9.931150 39 H 7.113802 9.371661 4.865504 3.484928 8.241160 40 H 5.540794 7.723232 2.495556 5.635666 6.799121 41 H 3.976288 4.878663 4.934906 10.782836 4.541106 42 H 6.520394 5.769587 8.253938 14.945238 6.396463 43 H 6.091415 5.237917 7.413481 14.645942 6.122052 44 H 3.279005 3.905812 3.767054 10.645555 4.105402 45 H 2.599795 4.192899 2.687521 8.939256 3.800783 46 H 5.620793 7.057152 2.928842 9.535610 6.701922 47 H 6.657603 7.844540 3.443107 10.479356 7.722727 48 H 5.898799 6.796931 4.135812 11.232178 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059637 4.642824 4.775277 3.903996 4.685477 18 C 6.701334 4.261538 4.243359 3.657516 4.328797 19 C 10.728988 8.843297 8.894509 8.885684 9.193778 20 C 7.539329 5.241584 5.256565 4.914256 5.440703 21 C 8.503621 6.289255 6.503711 6.129128 6.732221 22 C 9.460518 7.365747 7.566233 7.320385 7.834972 23 C 9.560184 7.552854 7.595950 7.511333 7.870763 24 C 8.714044 6.707591 6.562472 6.562979 6.804668 25 C 7.670177 5.508676 5.308911 5.204922 5.503907 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929058 5.585206 5.825826 4.937391 5.690510 37 H 8.659605 6.449468 6.798046 6.300345 7.019205 38 H 10.274777 8.229363 8.528026 8.252156 8.814282 39 H 9.033108 7.165571 6.900368 7.033041 7.137528 40 H 7.147288 5.020241 4.586416 4.572749 4.724585 41 H 4.480692 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752697 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922799 9.527378 30 C 5.825089 8.127480 7.909771 12.699386 9.051040 31 C 4.495734 6.774634 6.558646 11.440327 7.717163 32 H 7.043092 8.465489 7.693702 10.053677 7.990196 33 H 5.483049 7.204114 7.028731 11.452367 8.019251 34 H 2.498466 4.243899 3.233193 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284530 9.832547 6.940994 42 H 7.578770 9.968739 9.584197 13.946313 10.596233 43 H 6.468239 8.672353 8.596873 13.568338 9.808873 44 H 3.049302 4.665489 4.602091 9.545813 5.747070 45 H 2.623373 3.921546 3.446823 7.860630 4.308938 46 H 2.745622 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528902 4.396531 9.376484 5.559689 48 H 3.427317 5.715038 5.377687 10.154604 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015265 7.911963 6.700156 27 C 8.711419 9.628438 9.393110 8.173883 7.079437 28 C 10.088301 11.010349 10.757911 9.520393 8.445694 29 C 10.817761 11.836888 11.713371 10.535974 9.383830 30 C 10.270430 11.383241 11.420369 10.341300 9.107801 31 C 8.912954 10.044798 10.136569 9.106827 7.846108 32 H 8.879332 9.442941 9.191022 8.330414 7.694267 33 H 8.969997 10.022677 10.224539 9.403422 8.276893 34 H 5.160748 6.037925 5.861529 4.729841 3.552045 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101419 8.733039 7.457224 6.460443 42 H 11.892839 12.903430 12.754390 11.557536 10.424636 43 H 10.976482 12.139623 12.262293 11.233658 9.970251 44 H 6.692579 7.867232 8.214282 7.467610 6.220822 45 H 5.283431 6.336365 6.570609 5.817242 4.652513 46 H 6.374903 7.348613 7.216851 6.058116 4.837740 47 H 6.758737 7.900336 8.039848 7.068841 5.767802 48 H 7.786844 8.873841 8.856173 7.736181 6.466000 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772242 6.334914 6.329215 33 H 3.348081 4.237512 4.660451 4.382060 3.515016 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935401 9.105493 37 H 8.309228 9.146104 10.504753 11.118320 10.448020 38 H 10.029814 10.650169 12.032746 12.826659 12.324540 39 H 8.139320 8.219533 9.518576 10.628893 10.573995 40 H 5.883811 6.142767 7.490291 8.483725 8.304189 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310285 8.046207 5.279225 5.197183 37 H 9.072870 9.301206 9.026166 5.700333 6.817861 38 H 10.971871 10.242497 10.818336 7.063397 8.931859 39 H 9.411364 8.364165 9.786867 4.994563 8.045868 40 H 7.099410 7.196718 7.761616 2.741965 5.591224 41 H 3.357700 5.078575 4.931267 3.150424 4.414838 42 H 3.376614 7.024978 5.155090 6.903201 5.941829 43 H 2.128704 7.013681 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351664 7.432434 6.365631 2.576278 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513065 48 H 3.200020 7.616005 5.752998 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279474 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147177 7.398564 5.472348 42 H 10.990459 12.196734 13.897872 11.612039 9.505211 43 H 9.597244 11.068624 13.046747 11.520536 9.212931 44 H 5.528246 6.684867 8.665980 8.017214 5.814961 45 H 4.821000 5.454497 7.177330 6.353708 4.313702 46 H 5.806220 6.818424 8.372637 6.278734 3.955086 47 H 5.431131 6.955504 8.830811 7.476257 5.102189 48 H 6.719077 8.079680 9.865093 7.988516 5.618487 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245483933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847213178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 0.000014 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2947 2493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 0.000001144 -0.000000225 2 9 0.000001253 0.000001522 0.000000511 3 9 0.000000544 0.000000452 0.000000242 4 8 -0.000000042 -0.000000129 -0.000000017 5 7 0.000001313 -0.000000241 0.000000725 6 7 0.000001129 -0.000000904 0.000000664 7 7 0.000002124 -0.000000554 0.000001193 8 7 -0.000000562 0.000000150 -0.000000436 9 7 -0.000002355 -0.000003043 -0.000000997 10 6 0.000001644 -0.000001037 0.000000974 11 6 0.000001847 -0.000000024 0.000001002 12 6 0.000000856 0.000000208 0.000000411 13 6 0.000000303 0.000000375 0.000000112 14 6 -0.000000071 0.000000999 -0.000000098 15 6 -0.000000593 0.000001220 -0.000000402 16 6 -0.000000326 0.000000707 -0.000000246 17 6 -0.000000753 0.000000526 -0.000000385 18 6 -0.000000793 -0.000000013 -0.000000392 19 6 -0.000002047 -0.000002579 -0.000000862 20 6 -0.000001097 -0.000000691 -0.000000472 21 6 -0.000001216 -0.000000900 -0.000000520 22 6 -0.000001499 -0.000001521 -0.000000697 23 6 -0.000001724 -0.000001928 -0.000000755 24 6 -0.000001620 -0.000001725 -0.000000667 25 6 -0.000001296 -0.000001097 -0.000000647 26 6 0.000000636 0.000000720 0.000000253 27 6 0.000000445 0.000000439 0.000000212 28 6 0.000000748 0.000000683 0.000000343 29 6 0.000001131 0.000001287 0.000000474 30 6 0.000001287 0.000001556 0.000000578 31 6 0.000001013 0.000001280 0.000000479 32 1 0.000001721 -0.000001583 0.000001066 33 1 0.000001983 0.000000513 0.000001026 34 1 -0.000000284 -0.000000289 -0.000000119 35 1 0.000000268 0.000001421 0.000000009 36 1 -0.000000732 0.000000535 -0.000000442 37 1 -0.000001017 -0.000000588 -0.000000499 38 1 -0.000001585 -0.000001676 -0.000000692 39 1 -0.000001817 -0.000002023 -0.000000797 40 1 -0.000001260 -0.000000917 -0.000000620 41 1 0.000000109 0.000000025 0.000000054 42 1 0.000001340 0.000001473 0.000000566 43 1 0.000001655 0.000001962 0.000000708 44 1 0.000001033 0.000000637 0.000000507 45 1 0.000000602 -0.000000135 0.000000355 46 1 -0.000000863 0.000000748 -0.000000535 47 1 -0.000000837 0.000001585 -0.000000600 48 1 -0.000000397 0.000001428 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000024 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 3.77D-11 DEPred=-3.19D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.26128704D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69191 0.30809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 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0.00058 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.038325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090845 6.694012 2 9 0 -1.723571 11.016847 3.033703 3 9 0 2.311085 9.211226 -0.086309 4 8 0 1.182469 8.320952 4.470131 5 7 0 1.081532 11.278823 4.989413 6 7 0 2.355154 11.067802 5.378246 7 7 0 2.183456 13.004706 4.225259 8 7 0 -0.474356 7.323291 6.509527 9 7 0 3.564422 4.011018 12.041781 10 6 0 2.971845 12.129524 4.897515 11 6 0 1.001224 12.430687 4.301015 12 6 0 0.044778 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246132 7.079331 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169508 7.369005 8.064575 18 6 0 -0.874058 7.026976 7.792590 19 6 0 2.813720 4.524070 11.323210 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191061 6.311966 10.084733 22 6 0 0.701825 5.700192 10.942721 23 6 0 1.886970 5.155124 10.439304 24 6 0 2.162985 5.231888 9.071954 25 6 0 1.260674 5.843332 8.221576 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305866 9.653688 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028203 12.281049 5.043836 33 1 0 0.073639 12.798906 3.895188 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959724 4.117379 36 1 0 -2.727618 7.220863 8.972582 37 1 0 -1.093655 6.747450 10.489824 38 1 0 0.493894 5.647067 12.001427 39 1 0 3.079472 4.810956 8.684751 40 1 0 1.467152 5.898119 7.163150 41 1 0 1.944558 8.498203 2.371685 42 1 0 0.505970 10.884642 -0.871749 43 1 0 -1.366773 11.708200 0.598870 44 1 0 -0.910052 10.827568 5.197705 45 1 0 0.190135 9.913119 6.237514 46 1 0 -0.388018 6.452609 3.714424 47 1 0 -2.155311 6.497323 3.620379 48 1 0 -1.183262 7.378029 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378458 3.429582 5.616913 3.004803 0.000000 6 N 6.182115 4.704835 5.771497 3.121706 1.348271 7 N 7.489353 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577360 13.255323 9.032116 10.426966 10 C 7.350257 5.172889 5.813051 4.229627 2.074951 11 C 6.307650 3.321075 5.597256 4.117205 1.344296 12 C 3.965843 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753681 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006194 5.942437 18 C 2.538971 6.267994 8.774573 4.116116 5.455304 19 C 8.173561 11.465561 12.345007 8.002623 9.420411 20 C 3.976234 7.543410 9.508923 4.793166 6.229241 21 C 4.690851 8.614030 10.868143 6.119343 7.228516 22 C 6.061819 9.833714 11.685743 6.999558 8.167446 23 C 6.750437 10.111317 11.288063 6.793365 8.237095 24 C 6.282528 9.221255 9.986533 5.628543 7.375778 25 C 4.970174 7.911068 9.025908 4.496449 6.326415 26 C 5.198970 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820060 2.344409 3.600930 4.776706 4.389519 31 C 5.518320 1.357313 4.053500 3.666056 3.355978 32 H 8.263895 6.222680 6.220184 4.910164 3.112923 33 H 6.232699 2.673548 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555263 6.063912 6.844143 37 H 4.413465 8.615004 11.380555 6.625206 7.451127 38 H 6.757563 10.685119 12.732587 8.021484 9.012787 39 H 7.105234 9.670401 9.842982 5.803595 7.712366 40 H 4.909902 7.309885 8.015207 3.633663 5.815996 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396021 3.345315 2.052662 45 H 3.617036 3.891644 6.706849 2.577473 2.053653 46 H 4.227981 4.804097 5.416706 2.555040 5.203606 47 H 3.541508 4.577847 6.407301 3.897239 5.934151 48 H 4.647017 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780758 11.995479 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830597 0.000000 11 C 2.202501 1.316399 5.756766 11.720933 2.080831 12 C 2.435731 3.585620 3.288211 9.919177 3.463119 13 C 3.210723 4.413599 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135666 10.288724 6.730882 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431953 8.090102 2.300827 7.744172 7.689364 18 C 5.708339 7.603124 1.376160 6.844832 7.014872 19 C 8.852870 11.076973 6.466732 1.158931 9.957785 20 C 6.183377 8.269087 2.455417 5.378752 7.478786 21 C 7.159065 9.206766 3.726276 4.819549 8.411610 22 C 7.906207 10.033716 4.865292 3.500815 9.112290 23 C 7.797003 10.015897 5.071485 2.586650 8.973886 24 C 6.909290 9.160107 4.230315 3.503487 8.102936 25 C 6.047933 8.252717 2.851617 4.822717 7.313938 26 C 3.660008 4.168026 4.416993 11.331581 4.287131 27 C 4.040341 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521648 12.881406 5.162895 29 C 5.607314 5.082421 7.185223 13.935878 5.627316 30 C 5.335908 4.756028 6.661274 13.759926 5.457772 31 C 4.413718 4.287570 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855702 10.843420 1.077154 33 H 3.225135 2.145373 6.092407 12.481167 3.138843 34 H 3.450929 5.364176 1.995169 8.158930 4.689763 35 H 5.073562 5.880971 3.315367 10.917509 6.018235 36 H 7.317975 8.950338 3.339809 7.701484 8.554823 37 H 7.529140 9.441265 4.069139 5.620881 8.761788 38 H 8.758720 10.837816 5.823075 3.479429 9.931166 39 H 7.113770 9.371630 4.865503 3.484929 8.241127 40 H 5.540762 7.723203 2.495554 5.635666 6.799089 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520389 5.769586 8.253938 14.945237 6.396458 43 H 6.091410 5.237914 7.413481 14.645938 6.122048 44 H 3.279005 3.905812 3.767050 10.645546 4.105402 45 H 2.599796 4.192899 2.687517 8.939247 3.800784 46 H 5.620792 7.057152 2.928846 9.535619 6.701921 47 H 6.657602 7.844540 3.443110 10.479364 7.722726 48 H 5.898797 6.796931 4.135815 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059643 4.642830 4.775279 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328799 19 C 10.728978 8.843290 8.894507 8.885685 9.193784 20 C 7.539326 5.241581 5.256564 4.914256 5.440706 21 C 8.503628 6.289261 6.503715 6.129129 6.732222 22 C 9.460521 7.365749 7.566236 7.320386 7.834975 23 C 9.560175 7.552848 7.595948 7.511334 7.870769 24 C 8.714026 6.707577 6.562466 6.562979 6.804676 25 C 7.670160 5.508662 5.308904 5.204922 5.503915 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767812 3.792909 4.697814 4.577777 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929065 5.585213 5.825828 4.937391 5.690506 37 H 8.659623 6.449483 6.798054 6.300348 7.019203 38 H 10.274786 8.229370 8.528032 8.252158 8.814283 39 H 9.033081 7.165551 6.900357 7.033040 7.137539 40 H 7.147262 5.020218 4.586403 4.572748 4.724596 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922797 9.527378 30 C 5.825089 8.127482 7.909771 12.699383 9.051039 31 C 4.495734 6.774636 6.558646 11.440324 7.717162 32 H 7.043094 8.465498 7.693705 10.053668 7.990196 33 H 5.483050 7.204118 7.028731 11.452357 8.019248 34 H 2.498466 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568335 9.808872 44 H 3.049303 4.665494 4.602090 9.545805 5.747067 45 H 2.623375 3.921554 3.446824 7.860621 4.308935 46 H 2.745622 4.789290 4.146996 8.477265 5.020546 47 H 2.700051 4.528897 4.396531 9.376492 5.559693 48 H 3.427317 5.715036 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012203 9.055101 9.015263 7.911957 6.700150 27 C 8.711424 9.628442 9.393110 8.173879 7.079433 28 C 10.088306 11.010353 10.757911 9.520389 8.445690 29 C 10.817765 11.836891 11.713370 10.535969 9.383825 30 C 10.270434 11.383244 11.420367 10.341295 9.107796 31 C 8.912958 10.044800 10.136567 9.106821 7.846102 32 H 8.879346 9.442951 9.191015 8.330392 7.694248 33 H 8.970002 10.022678 10.224531 9.403405 8.276877 34 H 5.160753 6.037929 5.861529 4.729835 3.552038 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296483 9.101424 8.733039 7.457220 6.460439 42 H 11.892843 12.903433 12.754390 11.557532 10.424632 43 H 10.976486 12.139625 12.262291 11.233652 9.970245 44 H 6.692582 7.867232 8.214275 7.467596 6.220809 45 H 5.283437 6.336368 6.570602 5.817225 4.652497 46 H 6.374905 7.348617 7.216859 6.058127 4.837750 47 H 6.758736 7.900337 8.039855 7.068852 5.767814 48 H 7.786846 8.873844 8.856179 7.736189 6.466007 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235671 8.262806 9.533172 9.935402 9.105494 37 H 8.309236 9.146113 10.504761 11.118328 10.448028 38 H 10.029819 10.650175 12.032752 12.826664 12.324545 39 H 8.139310 8.219525 9.518568 10.628885 10.573986 40 H 5.883800 6.142757 7.490283 8.483716 8.304180 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616187 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331265 5.207681 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310298 8.046212 5.279228 5.197182 37 H 9.072878 9.301233 9.026180 5.700342 6.817863 38 H 10.971875 10.242516 10.818342 7.063403 8.931860 39 H 9.411354 8.364129 9.786843 4.994553 8.045866 40 H 7.099400 7.196684 7.761592 2.741950 5.591222 41 H 3.357700 5.078572 4.931272 3.150424 4.414838 42 H 3.376614 7.024971 5.155095 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200020 7.616003 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843080 10.147184 7.398556 5.472339 42 H 10.990460 12.196742 13.897878 11.612031 9.505203 43 H 9.597246 11.068632 13.046751 11.520527 9.212922 44 H 5.528252 6.684879 8.665985 8.017195 5.814941 45 H 4.821008 5.454514 7.177337 6.353685 4.313676 46 H 5.806218 6.818424 8.372639 6.278747 3.955101 47 H 5.431125 6.955498 8.830809 7.476272 5.102206 48 H 6.719074 8.079679 9.865095 7.988526 5.618497 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440118 6.187558 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245820239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847549484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3096 1663. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001177 -0.000000245 2 9 0.000001241 0.000001523 0.000000516 3 9 0.000000549 0.000000453 0.000000244 4 8 -0.000000049 -0.000000143 -0.000000004 5 7 0.000001231 -0.000000212 0.000000690 6 7 0.000001165 -0.000000908 0.000000725 7 7 0.000002080 -0.000000570 0.000001152 8 7 -0.000000582 0.000000090 -0.000000338 9 7 -0.000002289 -0.000003105 -0.000000935 10 6 0.000001681 -0.000001021 0.000000992 11 6 0.000001834 -0.000000031 0.000000989 12 6 0.000000839 0.000000188 0.000000419 13 6 0.000000316 0.000000432 0.000000126 14 6 -0.000000050 0.000000989 -0.000000111 15 6 -0.000000587 0.000001202 -0.000000419 16 6 -0.000000343 0.000000726 -0.000000234 17 6 -0.000000632 0.000000517 -0.000000387 18 6 -0.000000776 -0.000000022 -0.000000395 19 6 -0.000002232 -0.000002443 -0.000001034 20 6 -0.000001094 -0.000000675 -0.000000537 21 6 -0.000001181 -0.000000890 -0.000000535 22 6 -0.000001408 -0.000001544 -0.000000702 23 6 -0.000001690 -0.000001957 -0.000000711 24 6 -0.000001676 -0.000001730 -0.000000630 25 6 -0.000001307 -0.000001122 -0.000000603 26 6 0.000000605 0.000000727 0.000000250 27 6 0.000000434 0.000000451 0.000000222 28 6 0.000000709 0.000000733 0.000000305 29 6 0.000001132 0.000001272 0.000000500 30 6 0.000001306 0.000001530 0.000000590 31 6 0.000001066 0.000001252 0.000000439 32 1 0.000001728 -0.000001581 0.000001075 33 1 0.000002024 0.000000497 0.000001035 34 1 -0.000000284 -0.000000287 -0.000000131 35 1 0.000000260 0.000001419 0.000000010 36 1 -0.000000735 0.000000535 -0.000000440 37 1 -0.000001015 -0.000000557 -0.000000492 38 1 -0.000001578 -0.000001649 -0.000000719 39 1 -0.000001854 -0.000002038 -0.000000798 40 1 -0.000001277 -0.000000940 -0.000000598 41 1 0.000000121 0.000000022 0.000000063 42 1 0.000001337 0.000001465 0.000000583 43 1 0.000001651 0.000001957 0.000000704 44 1 0.000001062 0.000000630 0.000000513 45 1 0.000000602 -0.000000123 0.000000332 46 1 -0.000000869 0.000000753 -0.000000536 47 1 -0.000000840 0.000001586 -0.000000598 48 1 -0.000000394 0.000001425 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000028 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -1.05D-11 DEPred=-5.04D-12 R= 2.08D+00 Trust test= 2.08D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.73913105D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.320608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090879 6.694023 2 9 0 -1.723584 11.016830 3.033687 3 9 0 2.311108 9.211237 -0.086295 4 8 0 1.182477 8.320972 4.470143 5 7 0 1.081509 11.278840 4.989416 6 7 0 2.355127 11.067836 5.378272 7 7 0 2.183428 13.004724 4.225258 8 7 0 -0.474353 7.323283 6.509523 9 7 0 3.564406 4.010965 12.041763 10 6 0 2.971816 12.129559 4.897538 11 6 0 1.001202 12.430696 4.301003 12 6 0 0.044761 10.309830 5.235365 13 6 0 0.064245 9.133179 4.230342 14 6 0 -1.252285 8.309439 4.388234 15 6 0 -1.246106 7.079320 3.480136 16 6 0 -1.420538 7.885674 5.816485 17 6 0 -2.169491 7.369038 8.064586 18 6 0 -0.874049 7.026985 7.792593 19 6 0 2.813708 4.524028 11.323195 20 6 0 0.071484 6.388576 8.713487 21 6 0 -0.191027 6.312017 10.084740 22 6 0 0.701854 5.700229 10.942724 23 6 0 1.886964 5.155097 10.439294 24 6 0 2.162950 5.231810 9.071935 25 6 0 1.260644 5.843267 8.221561 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193203 1.985009 28 6 0 1.305880 9.653692 0.684419 29 6 0 0.399086 10.549138 0.148832 30 6 0 -0.633366 11.001685 0.958247 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028170 12.281096 5.043874 33 1 0 0.073619 12.798901 3.895157 34 1 0 1.028596 7.882530 5.322473 35 1 0 -2.084129 8.959708 4.117369 36 1 0 -2.727596 7.220909 8.972598 37 1 0 -1.093591 6.747553 10.489840 38 1 0 0.493948 5.647145 12.001437 39 1 0 3.079409 4.810828 8.684723 40 1 0 1.467099 5.898016 7.163128 41 1 0 1.944575 8.498222 2.371700 42 1 0 0.505979 10.884630 -0.871753 43 1 0 -1.366780 11.708175 0.598853 44 1 0 -0.910073 10.827571 5.197694 45 1 0 0.190114 9.913134 6.237514 46 1 0 -0.387989 6.452607 3.714441 47 1 0 -2.155281 6.497305 3.620381 48 1 0 -1.183229 7.378012 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378422 3.429588 5.616916 3.004800 0.000000 6 N 6.182075 4.704845 5.771515 3.121710 1.348271 7 N 7.489317 4.542721 5.744244 4.795770 2.185598 8 N 2.551627 5.223438 7.404592 2.810612 4.514185 9 N 9.329667 12.577377 13.255315 9.032119 10.427003 10 C 7.350218 5.172900 5.813066 4.229626 2.074952 11 C 6.307617 3.321079 5.597245 4.117196 1.344296 12 C 3.965810 2.911061 5.887555 2.415681 1.440249 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753701 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942409 18 C 2.538971 6.267994 8.774569 4.116111 5.455298 19 C 8.173559 11.465577 12.345000 8.002626 9.420444 20 C 3.976234 7.543416 9.508917 4.793164 6.229248 21 C 4.690852 8.614021 10.868124 6.119323 7.228486 22 C 6.061820 9.833710 11.685724 6.999542 8.167430 23 C 6.750436 10.111330 11.288056 6.793367 8.237121 24 C 6.282525 9.221282 9.986540 5.628564 7.375842 25 C 4.970171 7.911094 9.025917 4.496473 6.326477 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942612 30 C 6.820051 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263854 6.222692 6.220207 4.910165 3.112924 33 H 6.232671 2.673546 5.807723 4.648873 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063902 6.844109 37 H 4.413467 8.614977 11.380525 6.625170 7.451059 38 H 6.757564 10.685107 12.732561 8.021459 9.012750 39 H 7.105231 9.670440 9.843000 5.803632 7.712463 40 H 4.909897 7.309925 8.015231 3.633716 5.816096 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755114 4.498988 2.583733 5.963711 5.902536 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700190 2.319600 6.396020 3.345315 2.052662 45 H 3.616995 3.891644 6.706850 2.577472 2.053652 46 H 4.227998 4.804099 5.416711 2.555041 5.203606 47 H 3.541542 4.577846 6.407302 3.897241 5.934151 48 H 4.647037 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675361 0.000000 9 N 9.780792 11.995522 7.608462 0.000000 10 C 1.318584 1.356256 6.129834 10.830636 0.000000 11 C 2.202500 1.316399 5.756778 11.720975 2.080831 12 C 2.435732 3.585620 3.288225 9.919206 3.463119 13 C 3.210729 4.413596 2.959811 9.975295 4.228169 14 C 4.647833 5.820343 2.465269 10.012687 5.718018 15 C 5.699129 6.886751 3.135652 10.288697 6.730885 16 C 4.957201 6.459509 1.300712 8.866630 6.176391 17 C 6.431917 8.090074 2.300827 7.744170 7.689329 18 C 5.708328 7.603119 1.376160 6.844831 7.014861 19 C 8.852900 11.077011 6.466731 1.158931 9.957819 20 C 6.183378 8.269094 2.455416 5.378751 7.478788 21 C 7.159020 9.206732 3.726273 4.819549 8.411566 22 C 7.906178 10.033696 4.865289 3.500815 9.112260 23 C 7.797026 10.015927 5.071484 2.586650 8.973911 24 C 6.909362 9.160180 4.230317 3.503487 8.103011 25 C 6.048000 8.252783 2.851620 4.822716 7.314007 26 C 3.660021 4.168025 4.416995 11.331587 4.287140 27 C 4.040357 4.525590 5.179528 11.554461 4.492819 28 C 5.013280 4.953489 6.521647 12.881404 5.162909 29 C 5.607333 5.082423 7.185223 13.935880 5.627333 30 C 5.335924 4.756034 6.661276 13.759934 5.457788 31 C 4.413732 4.287574 5.338184 12.519264 4.809569 32 H 2.093536 2.144024 6.855710 10.843459 1.077154 33 H 3.225135 2.145373 6.092420 12.481210 3.138843 34 H 3.450938 5.364177 1.995170 8.158934 4.689768 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317930 8.950303 3.339809 7.701480 8.554780 37 H 7.529052 9.441188 4.069133 5.620882 8.761698 38 H 8.758664 10.837771 5.823071 3.479429 9.931108 39 H 7.113885 9.371742 4.865506 3.484927 8.241248 40 H 5.540880 7.723310 2.495560 5.635666 6.799206 41 H 3.976298 4.878656 4.934904 10.782831 4.541111 42 H 6.520408 5.769589 8.253938 14.945238 6.396477 43 H 6.091426 5.237923 7.413483 14.645949 6.122065 44 H 3.279004 3.905814 3.767066 10.645579 4.105402 45 H 2.599792 4.192900 2.687533 8.939281 3.800782 46 H 5.620797 7.057150 2.928826 9.535583 6.701925 47 H 6.657606 7.844539 3.443095 10.479331 7.722729 48 H 5.898805 6.796930 4.135802 11.232156 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059619 4.642807 4.775269 3.903997 4.685484 18 C 6.701332 4.261537 4.243357 3.657514 4.328793 19 C 10.729015 8.843317 8.894515 8.885681 9.193759 20 C 7.539337 5.241591 5.256566 4.914254 5.440693 21 C 8.503603 6.289241 6.503699 6.129124 6.732217 22 C 9.460510 7.365741 7.566225 7.320381 7.834964 23 C 9.560206 7.552871 7.595955 7.511331 7.870746 24 C 8.714092 6.707629 6.562490 6.562979 6.804644 25 C 7.670222 5.508713 5.308929 5.204922 5.503884 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986431 3.631132 2.524537 3.557026 3.573422 28 C 4.569930 4.767813 3.792909 4.697815 4.577778 29 C 4.598187 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639814 7.571112 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501494 3.035396 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929036 5.585186 5.825817 4.937392 5.690519 37 H 8.659559 6.449432 6.798022 6.300339 7.019208 38 H 10.274753 8.229346 8.528013 8.252152 8.814278 39 H 9.033180 7.165625 6.900395 7.033042 7.137497 40 H 7.147358 5.020301 4.586449 4.572751 4.724552 41 H 4.480682 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306027 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727865 10.277354 6.743691 27 C 4.831656 7.194106 6.541543 10.561881 7.379016 28 C 6.074319 8.471405 7.885291 11.906744 8.755035 29 C 6.521301 8.908972 8.511963 12.922799 9.527377 30 C 5.825088 8.127475 7.909769 12.699391 9.051040 31 C 4.495733 6.774628 6.558645 11.440333 7.717164 32 H 7.043088 8.465460 7.693692 10.053701 7.990195 33 H 5.483048 7.204102 7.028734 11.452396 8.019263 34 H 2.498463 4.243892 3.233188 7.104564 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725007 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468238 8.672348 8.596873 13.568345 9.808875 44 H 3.049301 4.665474 4.602092 9.545835 5.747080 45 H 2.623368 3.921524 3.446820 7.860653 4.308947 46 H 2.745620 4.789296 4.146985 8.477230 5.020526 47 H 2.700053 4.528916 4.396529 9.376461 5.559679 48 H 3.427317 5.715045 5.377683 10.154583 6.478350 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015268 7.911977 6.700170 27 C 8.711406 9.628426 9.393108 8.173893 7.079448 28 C 10.088288 11.010338 10.757909 9.520401 8.445703 29 C 10.817750 11.836878 11.713371 10.535984 9.383840 30 C 10.270421 11.383235 11.420373 10.341314 9.107815 31 C 8.912945 10.044792 10.136574 9.106843 7.846124 32 H 8.879294 9.442914 9.191039 8.330472 7.694318 33 H 8.969986 10.022676 10.224563 9.403468 8.276934 34 H 5.160734 6.037915 5.861531 4.729856 3.552063 35 H 6.797325 8.060482 8.379223 7.515493 6.143623 36 H 2.914983 4.237333 5.264308 5.280513 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296462 9.101405 8.733034 7.457231 6.460451 42 H 11.892828 12.903420 12.754390 11.557546 10.424645 43 H 10.976474 12.139618 12.262299 11.233674 9.970265 44 H 6.692569 7.867230 8.214301 7.467647 6.220857 45 H 5.283414 6.336359 6.570630 5.817286 4.652558 46 H 6.374894 7.348599 7.216827 6.058084 4.837708 47 H 6.758740 7.900333 8.039829 7.068807 5.767770 48 H 7.786839 8.873832 8.856155 7.736157 6.465978 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176492 5.772258 6.334932 6.329231 33 H 3.348068 4.237496 4.660434 4.382044 3.515004 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309206 9.146082 10.504731 11.118299 10.448000 38 H 10.029799 10.650152 12.032728 12.826643 12.324528 39 H 8.139343 8.219552 9.518593 10.628912 10.574018 40 H 5.883838 6.142790 7.490312 8.483746 8.304213 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774545 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017851 4.409610 3.507371 0.000000 36 H 7.756323 9.310249 8.046192 5.279217 5.197184 37 H 9.072850 9.301133 9.026131 5.700309 6.817857 38 H 10.971859 10.242447 10.818321 7.063381 8.931858 39 H 9.411389 8.364260 9.786932 4.994588 8.045872 40 H 7.099437 7.196808 7.761678 2.742005 5.591228 41 H 3.357700 5.078584 4.931251 3.150422 4.414838 42 H 3.376614 7.024997 5.155075 6.903200 5.941829 43 H 2.128704 7.013697 3.758996 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379854 3.252109 46 H 4.351667 7.432438 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866917 2.513064 48 H 3.200022 7.616010 5.752991 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843048 10.147157 7.398580 5.472371 42 H 10.990456 12.196714 13.897857 11.612056 9.505230 43 H 9.597239 11.068605 13.046736 11.520560 9.212955 44 H 5.528228 6.684836 8.665968 8.017265 5.815014 45 H 4.820974 5.454455 7.177310 6.353770 4.313771 46 H 5.806227 6.818424 8.372627 6.278694 3.955043 47 H 5.431149 6.955521 8.830815 7.476212 5.102141 48 H 6.719086 8.079681 9.865087 7.988486 5.618457 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380585 6.440123 6.187561 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245393728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847122949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000016 -0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3129 459. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 0.000001175 -0.000000222 2 9 0.000001227 0.000001538 0.000000524 3 9 0.000000553 0.000000453 0.000000248 4 8 -0.000000122 -0.000000155 -0.000000061 5 7 0.000001497 -0.000000257 0.000000641 6 7 0.000001089 -0.000000839 0.000000795 7 7 0.000002055 -0.000000385 0.000001286 8 7 -0.000000603 0.000000182 -0.000000297 9 7 -0.000002323 -0.000003094 -0.000000952 10 6 0.000001655 -0.000001308 0.000000872 11 6 0.000001804 0.000000044 0.000000949 12 6 0.000000773 0.000000163 0.000000451 13 6 0.000000425 0.000000361 0.000000126 14 6 -0.000000152 0.000000951 -0.000000125 15 6 -0.000000537 0.000001219 -0.000000433 16 6 -0.000000138 0.000000656 -0.000000242 17 6 -0.000000645 0.000000453 -0.000000396 18 6 -0.000000792 0.000000000 -0.000000431 19 6 -0.000002021 -0.000002538 -0.000000852 20 6 -0.000001111 -0.000000676 -0.000000548 21 6 -0.000001223 -0.000000892 -0.000000554 22 6 -0.000001514 -0.000001528 -0.000000641 23 6 -0.000001768 -0.000001923 -0.000000790 24 6 -0.000001582 -0.000001733 -0.000000700 25 6 -0.000001367 -0.000001047 -0.000000634 26 6 0.000000587 0.000000741 0.000000322 27 6 0.000000475 0.000000471 0.000000120 28 6 0.000000705 0.000000690 0.000000399 29 6 0.000001132 0.000001278 0.000000493 30 6 0.000001343 0.000001559 0.000000478 31 6 0.000001045 0.000001224 0.000000505 32 1 0.000001719 -0.000001567 0.000001059 33 1 0.000001975 0.000000485 0.000001031 34 1 -0.000000286 -0.000000258 -0.000000098 35 1 0.000000264 0.000001445 0.000000004 36 1 -0.000000746 0.000000555 -0.000000451 37 1 -0.000001022 -0.000000606 -0.000000500 38 1 -0.000001589 -0.000001679 -0.000000710 39 1 -0.000001830 -0.000002014 -0.000000797 40 1 -0.000001259 -0.000000915 -0.000000594 41 1 0.000000110 0.000000008 0.000000036 42 1 0.000001324 0.000001470 0.000000589 43 1 0.000001651 0.000001964 0.000000707 44 1 0.000001047 0.000000636 0.000000510 45 1 0.000000593 -0.000000093 0.000000341 46 1 -0.000000874 0.000000756 -0.000000528 47 1 -0.000000856 0.000001580 -0.000000598 48 1 -0.000000418 0.000001450 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000040 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.46D-11 DEPred=-1.32D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.08786324D-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= 1.67554890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -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 0.000373 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.254437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900811 8.090819 6.694002 2 9 0 -1.723563 11.016857 3.033714 3 9 0 2.311073 9.211224 -0.086317 4 8 0 1.182463 8.320936 4.470122 5 7 0 1.081546 11.278809 4.989412 6 7 0 2.355171 11.067776 5.378228 7 7 0 2.183471 13.004694 4.225264 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564432 4.011058 12.041795 10 6 0 2.971864 12.129499 4.897501 11 6 0 1.001237 12.430682 4.301028 12 6 0 0.044789 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309447 4.388235 15 6 0 -1.246149 7.079337 3.480123 16 6 0 -1.420548 7.885668 5.816483 17 6 0 -2.169519 7.368980 8.064566 18 6 0 -0.874063 7.026968 7.792588 19 6 0 2.813728 4.524101 11.323221 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191079 6.311943 10.084730 22 6 0 0.701810 5.700179 10.942720 23 6 0 1.886974 5.155145 10.439311 24 6 0 2.163004 5.231932 9.071965 25 6 0 1.260690 5.843366 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193189 1.984996 28 6 0 1.305858 9.653688 0.684410 29 6 0 0.399076 10.549155 0.148838 30 6 0 -0.633362 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028224 12.281016 5.043811 33 1 0 0.073649 12.798910 3.895216 34 1 0 1.028590 7.882508 5.322460 35 1 0 -2.084134 8.959732 4.117385 36 1 0 -2.727633 7.220829 8.972569 37 1 0 -1.093688 6.747401 10.489815 38 1 0 0.493868 5.647036 12.001423 39 1 0 3.079505 4.811025 8.684769 40 1 0 1.467180 5.898171 7.163161 41 1 0 1.944548 8.498192 2.371674 42 1 0 0.505966 10.884655 -0.871745 43 1 0 -1.366767 11.708218 0.598883 44 1 0 -0.910038 10.827564 5.197713 45 1 0 0.190149 9.913107 6.237514 46 1 0 -0.388038 6.452609 3.714409 47 1 0 -2.155331 6.497333 3.620374 48 1 0 -1.183283 7.378040 2.435282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378482 3.429579 5.616909 3.004806 0.000000 6 N 6.182142 4.704829 5.771480 3.121703 1.348271 7 N 7.489376 4.542709 5.744252 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329668 12.577346 13.255329 9.032113 10.426938 10 C 7.350283 5.172882 5.813038 4.229629 2.074951 11 C 6.307671 3.321073 5.597265 4.117213 1.344296 12 C 3.965865 2.911060 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753667 3.991399 5.469759 2.901694 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942454 18 C 2.538971 6.267993 8.774577 4.116119 5.455305 19 C 8.173561 11.465548 12.345013 8.002621 9.420386 20 C 3.976234 7.543405 9.508927 4.793168 6.229232 21 C 4.690851 8.614031 10.868154 6.119354 7.228526 22 C 6.061819 9.833711 11.685753 6.999566 8.167447 23 C 6.750438 10.111306 11.288068 6.793364 8.237074 24 C 6.282529 9.221238 9.986532 5.628532 7.375738 25 C 4.970175 7.911053 9.025907 4.496437 6.326379 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820066 2.344410 3.600930 4.776706 4.389514 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263922 6.222672 6.220165 4.910164 3.112923 33 H 6.232715 2.673551 5.807767 4.648896 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839177 2.352894 6.087051 3.347109 4.019960 36 H 2.445146 7.119549 10.555266 6.063919 6.844164 37 H 4.413464 8.615012 11.380571 6.625223 7.451157 38 H 6.757562 10.685119 12.732601 8.021496 9.012798 39 H 7.105235 9.670378 9.842976 5.803575 7.712310 40 H 4.909904 7.309864 8.015199 3.633637 5.815941 41 H 6.505841 4.498556 2.585435 2.239571 3.915246 42 H 8.755123 4.498988 2.583733 5.963711 5.902525 43 H 7.251851 2.556108 4.497887 5.740971 5.045331 44 H 3.700247 2.319600 6.396021 3.345315 2.052662 45 H 3.617063 3.891644 6.706847 2.577474 2.053653 46 H 4.227970 4.804095 5.416703 2.555038 5.203605 47 H 3.541486 4.577847 6.407302 3.897238 5.934150 48 H 4.647004 3.727064 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780732 11.995445 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830567 0.000000 11 C 2.202501 1.316399 5.756757 11.720901 2.080831 12 C 2.435731 3.585620 3.288201 9.919154 3.463119 13 C 3.210719 4.413602 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288745 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431976 8.090119 2.300827 7.744172 7.689386 18 C 5.708346 7.603125 1.376160 6.844832 7.014877 19 C 8.852846 11.076943 6.466733 1.158931 9.957759 20 C 6.183373 8.269078 2.455417 5.378752 7.478782 21 C 7.159084 9.206776 3.726278 4.819548 8.411629 22 C 7.906217 10.033717 4.865293 3.500814 9.112298 23 C 7.796985 10.015873 5.071485 2.586650 8.973866 24 C 6.909247 9.160063 4.230315 3.503487 8.102891 25 C 6.047894 8.252679 2.851616 4.822717 7.313899 26 C 3.659998 4.168028 4.416991 11.331576 4.287124 27 C 4.040328 4.525599 5.179529 11.554463 4.492800 28 C 5.013246 4.953493 6.521649 12.881407 5.162882 29 C 5.607299 5.082420 7.185223 13.935876 5.627301 30 C 5.335895 4.756025 6.661272 13.759919 5.457759 31 C 4.413708 4.287568 5.338177 12.519245 4.809547 32 H 2.093536 2.144024 6.855696 10.843390 1.077154 33 H 3.225135 2.145374 6.092397 12.481133 3.138843 34 H 3.450922 5.364176 1.995169 8.158927 4.689759 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318004 8.950359 3.339809 7.701485 8.554851 37 H 7.529183 9.441297 4.069142 5.620880 8.761830 38 H 8.758743 10.837829 5.823077 3.479428 9.931188 39 H 7.113705 9.371566 4.865502 3.484929 8.241058 40 H 5.540698 7.723146 2.495552 5.635666 6.799025 41 H 3.976273 4.878672 4.934908 10.782841 4.541098 42 H 6.520372 5.769584 8.253939 14.945236 6.396443 43 H 6.091398 5.237908 7.413478 14.645929 6.122034 44 H 3.279006 3.905810 3.767038 10.645521 4.105402 45 H 2.599799 4.192898 2.687505 8.939220 3.800786 46 H 5.620788 7.057155 2.928862 9.535646 6.701919 47 H 6.657599 7.844542 3.443123 10.479389 7.722724 48 H 5.898791 6.796933 4.135825 11.232207 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059655 4.642843 4.775285 3.903996 4.685469 18 C 6.701333 4.261538 4.243361 3.657517 4.328804 19 C 10.728948 8.843268 8.894500 8.885687 9.193803 20 C 7.539315 5.241572 5.256562 4.914258 5.440717 21 C 8.503633 6.289266 6.503721 6.129132 6.732228 22 C 9.460518 7.365747 7.566239 7.320389 7.834985 23 C 9.560151 7.552829 7.595943 7.511336 7.870786 24 C 8.713986 6.707544 6.562452 6.562981 6.804699 25 C 7.670124 5.508631 5.308890 5.204923 5.503937 26 C 3.274634 2.526940 1.516902 2.515738 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573420 28 C 4.569947 4.767811 3.792909 4.697815 4.577777 29 C 4.598198 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274277 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707068 5.884530 34 H 4.661541 2.620543 1.920115 2.501500 3.035413 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929081 5.585229 5.825836 4.937390 5.690499 37 H 8.659647 6.449503 6.798068 6.300352 7.019203 38 H 10.274792 8.229375 8.528039 8.252161 8.814290 39 H 9.033025 7.165507 6.900337 7.033041 7.137566 40 H 7.147210 5.020173 4.586379 4.572748 4.724625 41 H 4.480705 3.884816 2.719075 3.784437 3.663653 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453681 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277343 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511967 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774640 6.558646 11.440316 7.717159 32 H 7.043098 8.465523 7.693713 10.053643 7.990195 33 H 5.483051 7.204125 7.028725 11.452325 8.019233 34 H 2.498469 4.243908 3.233198 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284535 9.832552 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568327 9.808870 44 H 3.049303 4.665505 4.602086 9.545780 5.747055 45 H 2.623379 3.921572 3.446824 7.860595 4.308924 46 H 2.745624 4.789287 4.147005 8.477291 5.020562 47 H 2.700050 4.528886 4.396535 9.376515 5.559704 48 H 3.427317 5.715031 5.377694 10.154630 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015260 7.911947 6.700139 27 C 8.711433 9.628450 9.393111 8.173874 7.079427 28 C 10.088315 11.010361 10.757913 9.520385 8.445685 29 C 10.817772 11.836896 11.713370 10.535963 9.383819 30 C 10.270438 11.383246 11.420363 10.341284 9.107786 31 C 8.912962 10.044801 10.136560 9.106808 7.846091 32 H 8.879370 9.442965 9.190997 8.330346 7.694208 33 H 8.970000 10.022669 10.224504 9.403367 8.276843 34 H 5.160763 6.037936 5.861527 4.729824 3.552026 35 H 6.797327 8.060483 8.379221 7.515487 6.143618 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733044 7.457217 6.460435 42 H 11.892851 12.903439 12.754390 11.557527 10.424626 43 H 10.976489 12.139626 12.262285 11.233641 9.970235 44 H 6.692583 7.867226 8.214254 7.467565 6.220779 45 H 5.283444 6.336365 6.570580 5.817187 4.652460 46 H 6.374916 7.348633 7.216883 6.058158 4.837779 47 H 6.758738 7.900346 8.039876 7.068883 5.767842 48 H 7.786853 8.873855 8.856197 7.736212 6.466028 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176848 5.176463 5.772219 6.334889 6.329193 33 H 3.348099 4.237535 4.660476 4.382083 3.515034 34 H 3.182845 3.590534 4.972472 5.854372 5.615846 35 H 2.706000 3.936622 4.874314 4.943881 4.031681 36 H 7.235677 8.262810 9.533176 9.935406 9.105499 37 H 8.309250 9.146128 10.504775 11.118340 10.448039 38 H 10.029827 10.650187 12.032763 12.826673 12.324551 39 H 8.139293 8.219514 9.518558 10.628873 10.573970 40 H 5.883781 6.142743 7.490271 8.483704 8.304165 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799994 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756337 9.310329 8.046222 5.279235 5.197181 37 H 9.072889 9.301282 9.026194 5.700359 6.817864 38 H 10.971880 10.242546 10.818340 7.063413 8.931860 39 H 9.411336 8.364055 9.786792 4.994534 8.045864 40 H 7.099382 7.196618 7.761546 2.741922 5.591220 41 H 3.357700 5.078561 4.931290 3.150427 4.414838 42 H 3.376614 7.024950 5.155113 6.903202 5.941831 43 H 2.128704 7.013658 3.759018 6.533451 4.522017 44 H 2.962227 5.150014 2.559364 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432430 6.365641 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200018 7.615996 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843097 10.147199 7.398547 5.472325 42 H 10.990464 12.196754 13.897887 11.612021 9.505192 43 H 9.597251 11.068641 13.046755 11.520510 9.212907 44 H 5.528266 6.684894 8.665985 8.017153 5.814901 45 H 4.821030 5.454539 7.177343 6.353634 4.313623 46 H 5.806213 6.818429 8.372652 6.278783 3.955139 47 H 5.431111 6.955490 8.830812 7.476311 5.102246 48 H 6.719066 8.079680 9.865103 7.988555 5.618524 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321505 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322967 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247020052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848749317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 -0.000026 0.000030 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2928 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 0.000001190 -0.000000266 2 9 0.000001207 0.000001537 0.000000555 3 9 0.000000501 0.000000462 0.000000271 4 8 0.000000048 -0.000000148 0.000000045 5 7 0.000000978 -0.000000196 0.000000799 6 7 0.000001306 -0.000000959 0.000000566 7 7 0.000002141 -0.000000709 0.000000982 8 7 -0.000000610 0.000000000 -0.000000255 9 7 -0.000002322 -0.000003066 -0.000000984 10 6 0.000001663 -0.000000801 0.000001198 11 6 0.000001812 -0.000000098 0.000000999 12 6 0.000000825 0.000000196 0.000000409 13 6 0.000000222 0.000000558 0.000000213 14 6 0.000000115 0.000001002 -0.000000138 15 6 -0.000000598 0.000001159 -0.000000408 16 6 -0.000000470 0.000000780 -0.000000167 17 6 -0.000000499 0.000000547 -0.000000368 18 6 -0.000000754 -0.000000042 -0.000000454 19 6 -0.000002110 -0.000002592 -0.000000895 20 6 -0.000001120 -0.000000652 -0.000000569 21 6 -0.000001146 -0.000000892 -0.000000572 22 6 -0.000001515 -0.000001467 -0.000000718 23 6 -0.000001705 -0.000001910 -0.000000712 24 6 -0.000001761 -0.000001664 -0.000000802 25 6 -0.000001290 -0.000001168 -0.000000573 26 6 0.000000666 0.000000648 0.000000220 27 6 0.000000445 0.000000407 0.000000259 28 6 0.000000675 0.000000810 0.000000178 29 6 0.000001190 0.000001212 0.000000525 30 6 0.000001314 0.000001506 0.000000627 31 6 0.000001058 0.000001326 0.000000341 32 1 0.000001749 -0.000001590 0.000001076 33 1 0.000002070 0.000000521 0.000001033 34 1 -0.000000295 -0.000000305 -0.000000182 35 1 0.000000209 0.000001433 0.000000002 36 1 -0.000000737 0.000000513 -0.000000437 37 1 -0.000001019 -0.000000544 -0.000000481 38 1 -0.000001572 -0.000001659 -0.000000686 39 1 -0.000001812 -0.000002061 -0.000000789 40 1 -0.000001273 -0.000000952 -0.000000573 41 1 0.000000118 0.000000038 0.000000100 42 1 0.000001343 0.000001459 0.000000600 43 1 0.000001638 0.000001962 0.000000713 44 1 0.000001102 0.000000619 0.000000513 45 1 0.000000611 -0.000000162 0.000000297 46 1 -0.000000879 0.000000768 -0.000000545 47 1 -0.000000854 0.000001577 -0.000000591 48 1 -0.000000370 0.000001405 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003066 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000052 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.96D-11 DEPred=-3.25D-11 R= 9.08D-01 Trust test= 9.08D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.48157424D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44700 0.55300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.433086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900794 8.090854 6.694014 2 9 0 -1.723575 11.016842 3.033698 3 9 0 2.311092 9.211230 -0.086305 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081525 11.278827 4.989414 6 7 0 2.355146 11.067811 5.378253 7 7 0 2.183448 13.004711 4.225259 8 7 0 -0.474354 7.323289 6.509526 9 7 0 3.564417 4.011003 12.041776 10 6 0 2.971837 12.129533 4.897522 11 6 0 1.001218 12.430690 4.301012 12 6 0 0.044773 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230341 14 6 0 -1.252290 8.309443 4.388235 15 6 0 -1.246125 7.079328 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369014 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813716 4.524058 11.323206 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191051 6.311981 10.084735 22 6 0 0.701833 5.700203 10.942722 23 6 0 1.886968 5.155117 10.439301 24 6 0 2.162975 5.231866 9.071949 25 6 0 1.260666 5.843313 8.221572 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305870 9.653689 0.684415 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028194 12.281062 5.043847 33 1 0 0.073633 12.798905 3.895179 34 1 0 1.028594 7.882522 5.322468 35 1 0 -2.084131 8.959719 4.117377 36 1 0 -2.727612 7.220875 8.972586 37 1 0 -1.093636 6.747481 10.489829 38 1 0 0.493910 5.647091 12.001430 39 1 0 3.079453 4.810918 8.684743 40 1 0 1.467137 5.898089 7.163144 41 1 0 1.944563 8.498209 2.371689 42 1 0 0.505973 10.884639 -0.871750 43 1 0 -1.366775 11.708192 0.598865 44 1 0 -0.910058 10.827569 5.197701 45 1 0 0.190129 9.913124 6.237514 46 1 0 -0.388010 6.452609 3.714428 47 1 0 -2.155303 6.497318 3.620380 48 1 0 -1.183253 7.378025 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378449 3.429584 5.616913 3.004802 0.000000 6 N 6.182104 4.704838 5.771502 3.121707 1.348271 7 N 7.489343 4.542716 5.744248 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514176 9 N 9.329668 12.577365 13.255321 9.032117 10.426977 10 C 7.350246 5.172893 5.813055 4.229627 2.074951 11 C 6.307641 3.321076 5.597253 4.117202 1.344296 12 C 3.965834 2.911061 5.887554 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753687 3.991401 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006191 5.942429 18 C 2.538971 6.267994 8.774572 4.116115 5.455302 19 C 8.173560 11.465566 12.345005 8.002624 9.420420 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614027 10.868138 6.119337 7.228507 22 C 6.061819 9.833713 11.685737 6.999554 8.167441 23 C 6.750437 10.111321 11.288061 6.793366 8.237102 24 C 6.282527 9.221263 9.986535 5.628550 7.375796 25 C 4.970173 7.911076 9.025911 4.496456 6.326433 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942609 30 C 6.820057 2.344409 3.600930 4.776706 4.389521 31 C 5.518317 1.357313 4.053500 3.666056 3.355980 32 H 8.263884 6.222684 6.220191 4.910164 3.112923 33 H 6.232691 2.673548 5.807741 4.648882 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119539 10.555262 6.063909 6.844134 37 H 4.413466 8.614996 11.380546 6.625195 7.451107 38 H 6.757563 10.685115 12.732579 8.021477 9.012776 39 H 7.105233 9.670412 9.842988 5.803606 7.712394 40 H 4.909900 7.309897 8.015215 3.633679 5.816025 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045339 44 H 3.700216 2.319600 6.396021 3.345315 2.052662 45 H 3.617024 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804097 5.416707 2.555040 5.203606 47 H 3.541517 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727067 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780768 11.995491 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830608 0.000000 11 C 2.202501 1.316399 5.756769 11.720945 2.080831 12 C 2.435731 3.585620 3.288215 9.919185 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699125 6.886752 3.135663 10.288717 6.730882 16 C 4.957205 6.459513 1.300712 8.866630 6.176394 17 C 6.431943 8.090095 2.300827 7.744171 7.689354 18 C 5.708336 7.603122 1.376160 6.844832 7.014869 19 C 8.852878 11.076983 6.466732 1.158931 9.957795 20 C 6.183376 8.269088 2.455417 5.378751 7.478786 21 C 7.159051 9.206755 3.726275 4.819549 8.411597 22 C 7.906198 10.033709 4.865291 3.500815 9.112280 23 C 7.797009 10.015905 5.071484 2.586650 8.973893 24 C 6.909311 9.160128 4.230315 3.503487 8.102957 25 C 6.047952 8.252736 2.851618 4.822716 7.313958 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525594 5.179528 11.554462 4.492812 28 C 5.013267 4.953491 6.521647 12.881405 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756031 6.661275 13.759928 5.457777 31 C 4.413722 4.287572 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855703 10.843430 1.077154 33 H 3.225135 2.145373 6.092411 12.481179 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880972 3.315368 10.917509 6.018236 36 H 7.317962 8.950328 3.339809 7.701482 8.554811 37 H 7.529114 9.441241 4.069137 5.620881 8.761761 38 H 8.758703 10.837802 5.823074 3.479429 9.931148 39 H 7.113804 9.371663 4.865504 3.484928 8.241162 40 H 5.540796 7.723234 2.495556 5.635666 6.799123 41 H 3.976288 4.878663 4.934906 10.782835 4.541106 42 H 6.520394 5.769587 8.253938 14.945237 6.396464 43 H 6.091415 5.237918 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645556 4.105402 45 H 2.599795 4.192899 2.687522 8.939257 3.800783 46 H 5.620793 7.057152 2.928841 9.535609 6.701922 47 H 6.657603 7.844540 3.443106 10.479355 7.722727 48 H 5.898799 6.796931 4.135812 11.232177 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059636 4.642824 4.775276 3.903996 4.685477 18 C 6.701334 4.261538 4.243359 3.657516 4.328797 19 C 10.728988 8.843297 8.894509 8.885684 9.193777 20 C 7.539329 5.241584 5.256565 4.914256 5.440703 21 C 8.503620 6.289255 6.503710 6.129128 6.732221 22 C 9.460518 7.365747 7.566233 7.320385 7.834972 23 C 9.560184 7.552855 7.595950 7.511333 7.870763 24 C 8.714045 6.707592 6.562473 6.562979 6.804668 25 C 7.670178 5.508677 5.308911 5.204922 5.503907 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929057 5.585206 5.825825 4.937391 5.690510 37 H 8.659604 6.449467 6.798045 6.300345 7.019205 38 H 10.274776 8.229363 8.528026 8.252156 8.814282 39 H 9.033110 7.165573 6.900369 7.033041 7.137527 40 H 7.147290 5.020243 4.586417 4.572749 4.724584 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541545 10.561882 7.379018 28 C 6.074319 8.471409 7.885293 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440327 7.717163 32 H 7.043092 8.465488 7.693701 10.053677 7.990195 33 H 5.483049 7.204114 7.028732 11.452368 8.019252 34 H 2.498465 4.243899 3.233192 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821046 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672353 8.596873 13.568338 9.808873 44 H 3.049302 4.665489 4.602091 9.545813 5.747071 45 H 2.623373 3.921546 3.446823 7.860630 4.308938 46 H 2.745622 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528902 4.396531 9.376483 5.559689 48 H 3.427317 5.715038 5.377687 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055098 9.015265 7.911963 6.700156 27 C 8.711418 9.628437 9.393109 8.173884 7.079437 28 C 10.088301 11.010349 10.757911 9.520393 8.445694 29 C 10.817760 11.836887 11.713371 10.535974 9.383830 30 C 10.270430 11.383241 11.420369 10.341301 9.107802 31 C 8.912954 10.044798 10.136569 9.106827 7.846109 32 H 8.879330 9.442939 9.191022 8.330415 7.694268 33 H 8.969997 10.022677 10.224540 9.403423 8.276894 34 H 5.160748 6.037925 5.861529 4.729841 3.552046 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101419 8.733038 7.457224 6.460443 42 H 11.892839 12.903429 12.754390 11.557537 10.424636 43 H 10.976482 12.139623 12.262293 11.233659 9.970251 44 H 6.692579 7.867232 8.214283 7.467611 6.220823 45 H 5.283431 6.336365 6.570610 5.817243 4.652515 46 H 6.374903 7.348613 7.216851 6.058116 4.837739 47 H 6.758737 7.900336 8.039848 7.068840 5.767801 48 H 7.786844 8.873841 8.856173 7.736181 6.465999 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935401 9.105493 37 H 8.309227 9.146104 10.504752 11.118319 10.448020 38 H 10.029813 10.650168 12.032745 12.826658 12.324540 39 H 8.139320 8.219534 9.518576 10.628894 10.573996 40 H 5.883812 6.142767 7.490292 8.483725 8.304190 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310284 8.046207 5.279225 5.197183 37 H 9.072870 9.301203 9.026165 5.700332 6.817861 38 H 10.971870 10.242495 10.818335 7.063396 8.931859 39 H 9.411365 8.364167 9.786869 4.994563 8.045868 40 H 7.099411 7.196720 7.761617 2.741966 5.591224 41 H 3.357700 5.078575 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155090 6.903201 5.941830 43 H 2.128704 7.013682 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351664 7.432434 6.365631 2.576278 3.053653 47 H 4.501211 8.585662 6.689818 3.866923 2.513065 48 H 3.200020 7.616005 5.752998 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279474 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843071 10.147176 7.398564 5.472349 42 H 10.990459 12.196733 13.897871 11.612039 9.505211 43 H 9.597244 11.068624 13.046747 11.520537 9.212932 44 H 5.528246 6.684866 8.665980 8.017216 5.814963 45 H 4.820999 5.454496 7.177329 6.353710 4.313704 46 H 5.806220 6.818425 8.372637 6.278733 3.955085 47 H 5.431131 6.955505 8.830811 7.476255 5.102188 48 H 6.719077 8.079680 9.865093 7.988516 5.618486 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245575694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847304939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000009 0.000015 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2714. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2714. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2297 232. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 0.000001140 -0.000000230 2 9 0.000001268 0.000001516 0.000000501 3 9 0.000000554 0.000000448 0.000000233 4 8 -0.000000043 -0.000000130 -0.000000015 5 7 0.000001286 -0.000000226 0.000000718 6 7 0.000001124 -0.000000918 0.000000666 7 7 0.000002119 -0.000000570 0.000001198 8 7 -0.000000562 0.000000155 -0.000000447 9 7 -0.000002353 -0.000003043 -0.000000995 10 6 0.000001657 -0.000001003 0.000000963 11 6 0.000001853 -0.000000034 0.000001009 12 6 0.000000861 0.000000209 0.000000408 13 6 0.000000295 0.000000383 0.000000100 14 6 -0.000000071 0.000001004 -0.000000093 15 6 -0.000000597 0.000001221 -0.000000401 16 6 -0.000000342 0.000000711 -0.000000251 17 6 -0.000000754 0.000000529 -0.000000389 18 6 -0.000000790 -0.000000021 -0.000000370 19 6 -0.000002021 -0.000002599 -0.000000836 20 6 -0.000001095 -0.000000692 -0.000000471 21 6 -0.000001222 -0.000000895 -0.000000535 22 6 -0.000001530 -0.000001507 -0.000000690 23 6 -0.000001724 -0.000001928 -0.000000755 24 6 -0.000001619 -0.000001718 -0.000000702 25 6 -0.000001308 -0.000001090 -0.000000650 26 6 0.000000626 0.000000732 0.000000240 27 6 0.000000428 0.000000442 0.000000233 28 6 0.000000752 0.000000680 0.000000343 29 6 0.000001122 0.000001295 0.000000470 30 6 0.000001279 0.000001554 0.000000602 31 6 0.000001022 0.000001270 0.000000483 32 1 0.000001721 -0.000001586 0.000001067 33 1 0.000001994 0.000000510 0.000001032 34 1 -0.000000281 -0.000000291 -0.000000117 35 1 0.000000274 0.000001414 0.000000011 36 1 -0.000000730 0.000000533 -0.000000441 37 1 -0.000001015 -0.000000590 -0.000000499 38 1 -0.000001585 -0.000001679 -0.000000683 39 1 -0.000001809 -0.000002026 -0.000000797 40 1 -0.000001259 -0.000000917 -0.000000617 41 1 0.000000112 0.000000023 0.000000054 42 1 0.000001342 0.000001474 0.000000561 43 1 0.000001657 0.000001961 0.000000707 44 1 0.000001040 0.000000634 0.000000508 45 1 0.000000602 -0.000000134 0.000000356 46 1 -0.000000863 0.000000747 -0.000000536 47 1 -0.000000834 0.000001586 -0.000000601 48 1 -0.000000396 0.000001426 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000001036 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 0.000000025 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -9.55D-12 DEPred=-3.43D-11 R= 2.78D-01 Trust test= 2.78D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.44695271D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68465 0.31535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 -0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 0.00000 -0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 0.00000 -0.00000 2.10431 A72 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 -0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 -0.00000 0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 0.00000 2.09740 A77 2.12196 0.00000 -0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 -0.00000 0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D3 0.00570 0.00000 0.00000 -0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 -0.00000 -0.00000 -0.00000 -3.11531 D5 1.20135 0.00000 -0.00000 0.00000 -0.00000 1.20135 D6 -0.89672 -0.00000 -0.00000 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-0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.782240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090845 6.694012 2 9 0 -1.723571 11.016847 3.033703 3 9 0 2.311085 9.211226 -0.086309 4 8 0 1.182469 8.320952 4.470131 5 7 0 1.081532 11.278823 4.989413 6 7 0 2.355154 11.067802 5.378246 7 7 0 2.183456 13.004706 4.225259 8 7 0 -0.474356 7.323291 6.509527 9 7 0 3.564422 4.011018 12.041781 10 6 0 2.971845 12.129524 4.897515 11 6 0 1.001224 12.430687 4.301015 12 6 0 0.044778 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246132 7.079331 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169508 7.369005 8.064575 18 6 0 -0.874058 7.026976 7.792590 19 6 0 2.813720 4.524070 11.323210 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191061 6.311966 10.084733 22 6 0 0.701825 5.700192 10.942721 23 6 0 1.886970 5.155124 10.439304 24 6 0 2.162985 5.231888 9.071954 25 6 0 1.260674 5.843332 8.221576 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305866 9.653687 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028203 12.281049 5.043836 33 1 0 0.073639 12.798906 3.895188 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959724 4.117379 36 1 0 -2.727618 7.220863 8.972582 37 1 0 -1.093654 6.747450 10.489824 38 1 0 0.493895 5.647067 12.001427 39 1 0 3.079471 4.810956 8.684751 40 1 0 1.467152 5.898119 7.163150 41 1 0 1.944558 8.498203 2.371685 42 1 0 0.505970 10.884642 -0.871749 43 1 0 -1.366772 11.708200 0.598870 44 1 0 -0.910052 10.827568 5.197705 45 1 0 0.190135 9.913119 6.237514 46 1 0 -0.388018 6.452609 3.714424 47 1 0 -2.155311 6.497323 3.620379 48 1 0 -1.183262 7.378029 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378458 3.429582 5.616913 3.004803 0.000000 6 N 6.182115 4.704835 5.771497 3.121706 1.348271 7 N 7.489353 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577360 13.255323 9.032115 10.426966 10 C 7.350257 5.172889 5.813051 4.229627 2.074951 11 C 6.307650 3.321075 5.597256 4.117205 1.344296 12 C 3.965843 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753681 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006194 5.942437 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173560 11.465561 12.345007 8.002623 9.420411 20 C 3.976234 7.543410 9.508923 4.793166 6.229241 21 C 4.690851 8.614030 10.868143 6.119343 7.228516 22 C 6.061819 9.833714 11.685742 6.999558 8.167446 23 C 6.750437 10.111317 11.288063 6.793365 8.237095 24 C 6.282528 9.221255 9.986533 5.628543 7.375778 25 C 4.970174 7.911068 9.025908 4.496449 6.326415 26 C 5.198970 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820060 2.344409 3.600930 4.776706 4.389519 31 C 5.518320 1.357313 4.053500 3.666056 3.355978 32 H 8.263895 6.222680 6.220184 4.910164 3.112923 33 H 6.232699 2.673548 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555263 6.063912 6.844143 37 H 4.413465 8.615004 11.380555 6.625205 7.451127 38 H 6.757563 10.685119 12.732587 8.021484 9.012787 39 H 7.105234 9.670400 9.842982 5.803595 7.712366 40 H 4.909902 7.309885 8.015207 3.633664 5.815996 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396021 3.345315 2.052662 45 H 3.617036 3.891644 6.706849 2.577473 2.053653 46 H 4.227981 4.804097 5.416705 2.555040 5.203606 47 H 3.541508 4.577847 6.407301 3.897239 5.934151 48 H 4.647017 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780758 11.995478 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830596 0.000000 11 C 2.202501 1.316399 5.756766 11.720933 2.080831 12 C 2.435731 3.585620 3.288211 9.919176 3.463119 13 C 3.210723 4.413599 2.959806 9.975285 4.228166 14 C 4.647830 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135666 10.288724 6.730882 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431953 8.090102 2.300827 7.744172 7.689364 18 C 5.708339 7.603124 1.376160 6.844832 7.014872 19 C 8.852870 11.076972 6.466732 1.158931 9.957785 20 C 6.183376 8.269086 2.455417 5.378752 7.478786 21 C 7.159064 9.206765 3.726276 4.819549 8.411610 22 C 7.906207 10.033715 4.865292 3.500815 9.112289 23 C 7.797003 10.015897 5.071485 2.586650 8.973886 24 C 6.909290 9.160107 4.230315 3.503487 8.102936 25 C 6.047933 8.252717 2.851617 4.822716 7.313938 26 C 3.660008 4.168027 4.416993 11.331581 4.287131 27 C 4.040341 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521647 12.881405 5.162895 29 C 5.607314 5.082421 7.185223 13.935877 5.627316 30 C 5.335908 4.756028 6.661274 13.759925 5.457772 31 C 4.413718 4.287570 5.338180 12.519253 4.809556 32 H 2.093536 2.144024 6.855702 10.843419 1.077154 33 H 3.225135 2.145373 6.092407 12.481167 3.138843 34 H 3.450929 5.364176 1.995169 8.158930 4.689763 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317974 8.950338 3.339809 7.701484 8.554823 37 H 7.529140 9.441264 4.069139 5.620881 8.761788 38 H 8.758720 10.837816 5.823075 3.479428 9.931165 39 H 7.113770 9.371630 4.865503 3.484928 8.241127 40 H 5.540762 7.723203 2.495554 5.635666 6.799089 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520389 5.769586 8.253938 14.945236 6.396458 43 H 6.091410 5.237914 7.413481 14.645938 6.122048 44 H 3.279005 3.905812 3.767050 10.645546 4.105402 45 H 2.599796 4.192899 2.687517 8.939246 3.800784 46 H 5.620792 7.057152 2.928846 9.535619 6.701921 47 H 6.657602 7.844540 3.443110 10.479364 7.722726 48 H 5.898797 6.796931 4.135815 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059642 4.642830 4.775279 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328799 19 C 10.728977 8.843289 8.894506 8.885685 9.193784 20 C 7.539326 5.241581 5.256564 4.914256 5.440706 21 C 8.503628 6.289261 6.503715 6.129129 6.732222 22 C 9.460521 7.365749 7.566236 7.320386 7.834975 23 C 9.560175 7.552848 7.595948 7.511334 7.870769 24 C 8.714026 6.707577 6.562466 6.562979 6.804676 25 C 7.670160 5.508662 5.308904 5.204922 5.503915 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767812 3.792909 4.697814 4.577777 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929065 5.585213 5.825828 4.937391 5.690506 37 H 8.659622 6.449482 6.798054 6.300348 7.019203 38 H 10.274786 8.229370 8.528031 8.252158 8.814283 39 H 9.033081 7.165551 6.900357 7.033040 7.137538 40 H 7.147262 5.020219 4.586403 4.572748 4.724596 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922797 9.527378 30 C 5.825089 8.127482 7.909771 12.699383 9.051039 31 C 4.495734 6.774636 6.558646 11.440324 7.717162 32 H 7.043094 8.465498 7.693705 10.053668 7.990196 33 H 5.483050 7.204118 7.028731 11.452356 8.019247 34 H 2.498466 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568334 9.808872 44 H 3.049303 4.665494 4.602090 9.545804 5.747067 45 H 2.623375 3.921554 3.446824 7.860620 4.308935 46 H 2.745622 4.789290 4.146996 8.477265 5.020546 47 H 2.700051 4.528897 4.396531 9.376492 5.559693 48 H 3.427317 5.715036 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012203 9.055101 9.015263 7.911957 6.700150 27 C 8.711424 9.628442 9.393109 8.173879 7.079433 28 C 10.088306 11.010353 10.757911 9.520389 8.445690 29 C 10.817765 11.836891 11.713370 10.535969 9.383825 30 C 10.270434 11.383244 11.420367 10.341295 9.107796 31 C 8.912958 10.044800 10.136567 9.106821 7.846102 32 H 8.879346 9.442951 9.191015 8.330392 7.694248 33 H 8.970002 10.022678 10.224531 9.403405 8.276877 34 H 5.160753 6.037929 5.861528 4.729835 3.552038 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296483 9.101424 8.733039 7.457220 6.460439 42 H 11.892843 12.903433 12.754390 11.557532 10.424632 43 H 10.976486 12.139625 12.262291 11.233652 9.970245 44 H 6.692582 7.867232 8.214275 7.467597 6.220809 45 H 5.283437 6.336368 6.570602 5.817225 4.652497 46 H 6.374905 7.348617 7.216859 6.058127 4.837750 47 H 6.758736 7.900337 8.039855 7.068852 5.767813 48 H 7.786846 8.873844 8.856179 7.736189 6.466007 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235671 8.262806 9.533172 9.935402 9.105494 37 H 8.309236 9.146113 10.504761 11.118328 10.448028 38 H 10.029819 10.650175 12.032752 12.826664 12.324545 39 H 8.139310 8.219525 9.518568 10.628885 10.573986 40 H 5.883800 6.142757 7.490283 8.483716 8.304180 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331265 5.207681 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310298 8.046212 5.279228 5.197182 37 H 9.072878 9.301233 9.026180 5.700342 6.817863 38 H 10.971875 10.242516 10.818342 7.063403 8.931860 39 H 9.411354 8.364129 9.786843 4.994553 8.045866 40 H 7.099400 7.196685 7.761592 2.741950 5.591222 41 H 3.357700 5.078572 4.931272 3.150424 4.414838 42 H 3.376614 7.024971 5.155095 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200020 7.616003 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843080 10.147184 7.398556 5.472339 42 H 10.990460 12.196742 13.897878 11.612031 9.505203 43 H 9.597246 11.068632 13.046751 11.520527 9.212922 44 H 5.528252 6.684879 8.665985 8.017195 5.814941 45 H 4.821008 5.454514 7.177337 6.353685 4.313676 46 H 5.806218 6.818424 8.372639 6.278747 3.955101 47 H 5.431125 6.955498 8.830809 7.476272 5.102206 48 H 6.719074 8.079679 9.865095 7.988526 5.618497 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440118 6.187558 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245948546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847677791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2816 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2566 2455. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 0.000001184 -0.000000242 2 9 0.000001232 0.000001526 0.000000521 3 9 0.000000545 0.000000454 0.000000248 4 8 -0.000000046 -0.000000143 -0.000000005 5 7 0.000001228 -0.000000213 0.000000694 6 7 0.000001170 -0.000000911 0.000000725 7 7 0.000002079 -0.000000564 0.000001149 8 7 -0.000000590 0.000000071 -0.000000283 9 7 -0.000002331 -0.000003076 -0.000000977 10 6 0.000001680 -0.000001025 0.000000995 11 6 0.000001835 -0.000000031 0.000000984 12 6 0.000000843 0.000000187 0.000000419 13 6 0.000000321 0.000000432 0.000000132 14 6 -0.000000044 0.000000992 -0.000000123 15 6 -0.000000587 0.000001200 -0.000000420 16 6 -0.000000332 0.000000721 -0.000000228 17 6 -0.000000589 0.000000501 -0.000000384 18 6 -0.000000756 -0.000000024 -0.000000407 19 6 -0.000001918 -0.000002659 -0.000000733 20 6 -0.000001112 -0.000000667 -0.000000545 21 6 -0.000001210 -0.000000857 -0.000000640 22 6 -0.000001627 -0.000001439 -0.000000628 23 6 -0.000001775 -0.000001900 -0.000000793 24 6 -0.000001648 -0.000001705 -0.000000883 25 6 -0.000001401 -0.000001072 -0.000000618 26 6 0.000000605 0.000000723 0.000000258 27 6 0.000000440 0.000000448 0.000000216 28 6 0.000000706 0.000000738 0.000000298 29 6 0.000001133 0.000001268 0.000000504 30 6 0.000001311 0.000001529 0.000000583 31 6 0.000001068 0.000001257 0.000000430 32 1 0.000001729 -0.000001581 0.000001075 33 1 0.000002022 0.000000498 0.000001033 34 1 -0.000000287 -0.000000287 -0.000000132 35 1 0.000000253 0.000001423 0.000000008 36 1 -0.000000733 0.000000538 -0.000000450 37 1 -0.000000996 -0.000000567 -0.000000484 38 1 -0.000001562 -0.000001666 -0.000000657 39 1 -0.000001798 -0.000002070 -0.000000789 40 1 -0.000001267 -0.000000949 -0.000000578 41 1 0.000000123 0.000000021 0.000000065 42 1 0.000001337 0.000001465 0.000000585 43 1 0.000001650 0.000001957 0.000000705 44 1 0.000001056 0.000000632 0.000000513 45 1 0.000000601 -0.000000125 0.000000331 46 1 -0.000000868 0.000000753 -0.000000535 47 1 -0.000000842 0.000001586 -0.000000597 48 1 -0.000000394 0.000001426 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000031 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.77D-11 DEPred=-5.78D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.98344361D-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= 1.67554881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 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 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.486157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900781 8.090881 6.694023 2 9 0 -1.723585 11.016829 3.033686 3 9 0 2.311109 9.211238 -0.086295 4 8 0 1.182477 8.320973 4.470144 5 7 0 1.081508 11.278841 4.989416 6 7 0 2.355126 11.067838 5.378273 7 7 0 2.183427 13.004725 4.225258 8 7 0 -0.474353 7.323282 6.509523 9 7 0 3.564406 4.010962 12.041762 10 6 0 2.971814 12.129561 4.897539 11 6 0 1.001200 12.430696 4.301002 12 6 0 0.044760 10.309830 5.235365 13 6 0 0.064245 9.133180 4.230342 14 6 0 -1.252284 8.309439 4.388233 15 6 0 -1.246105 7.079319 3.480136 16 6 0 -1.420538 7.885674 5.816485 17 6 0 -2.169490 7.369040 8.064587 18 6 0 -0.874049 7.026985 7.792593 19 6 0 2.813708 4.524026 11.323195 20 6 0 0.071484 6.388576 8.713487 21 6 0 -0.191024 6.312020 10.084741 22 6 0 0.701856 5.700232 10.942724 23 6 0 1.886964 5.155095 10.439294 24 6 0 2.162948 5.231805 9.071934 25 6 0 1.260643 5.843263 8.221560 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216706 9.193203 1.985010 28 6 0 1.305880 9.653692 0.684419 29 6 0 0.399087 10.549138 0.148832 30 6 0 -0.633366 11.001684 0.958246 31 6 0 -0.719159 10.539109 2.255733 32 1 0 4.028168 12.281099 5.043876 33 1 0 0.073618 12.798901 3.895155 34 1 0 1.028597 7.882531 5.322474 35 1 0 -2.084129 8.959707 4.117369 36 1 0 -2.727594 7.220911 8.972599 37 1 0 -1.093587 6.747560 10.489841 38 1 0 0.493951 5.647150 12.001438 39 1 0 3.079405 4.810820 8.684721 40 1 0 1.467095 5.898009 7.163127 41 1 0 1.944576 8.498223 2.371701 42 1 0 0.505980 10.884630 -0.871753 43 1 0 -1.366781 11.708174 0.598852 44 1 0 -0.910074 10.827571 5.197693 45 1 0 0.190113 9.913135 6.237514 46 1 0 -0.387987 6.452607 3.714442 47 1 0 -2.155280 6.497304 3.620381 48 1 0 -1.183228 7.378011 2.435293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831670 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655274 4.216188 4.777815 0.000000 5 N 5.378420 3.429588 5.616916 3.004800 0.000000 6 N 6.182073 4.704846 5.771516 3.121710 1.348271 7 N 7.489315 4.542722 5.744243 4.795770 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514186 9 N 9.329667 12.577378 13.255315 9.032120 10.427005 10 C 7.350216 5.172900 5.813066 4.229626 2.074952 11 C 6.307615 3.321079 5.597244 4.117195 1.344296 12 C 3.965808 2.911062 5.887555 2.415681 1.440249 13 C 3.993431 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753702 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230181 9.481895 5.006184 5.942407 18 C 2.538971 6.267994 8.774569 4.116111 5.455298 19 C 8.173559 11.465578 12.345000 8.002627 9.420446 20 C 3.976234 7.543416 9.508917 4.793164 6.229249 21 C 4.690852 8.614020 10.868123 6.119322 7.228484 22 C 6.061820 9.833710 11.685723 6.999542 8.167429 23 C 6.750436 10.111331 11.288056 6.793367 8.237123 24 C 6.282525 9.221284 9.986540 5.628566 7.375846 25 C 4.970171 7.911096 9.025918 4.496474 6.326480 26 C 5.198960 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820050 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263852 6.222693 6.220208 4.910165 3.112924 33 H 6.232669 2.673546 5.807721 4.648873 2.126930 34 H 4.167081 4.757823 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119530 10.555259 6.063901 6.844107 37 H 4.413467 8.614975 11.380523 6.625168 7.451055 38 H 6.757564 10.685106 12.732559 8.021458 9.012747 39 H 7.105231 9.670443 9.843002 5.803635 7.712469 40 H 4.909897 7.309927 8.015233 3.633720 5.816102 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755114 4.498988 2.583733 5.963711 5.902537 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700188 2.319600 6.396020 3.345315 2.052662 45 H 3.616993 3.891644 6.706850 2.577472 2.053652 46 H 4.227999 4.804099 5.416712 2.555041 5.203606 47 H 3.541544 4.577846 6.407302 3.897241 5.934151 48 H 4.647038 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675362 0.000000 9 N 9.780795 11.995525 7.608463 0.000000 10 C 1.318584 1.356256 6.129835 10.830638 0.000000 11 C 2.202500 1.316399 5.756779 11.720977 2.080831 12 C 2.435732 3.585620 3.288226 9.919208 3.463119 13 C 3.210730 4.413595 2.959811 9.975296 4.228169 14 C 4.647833 5.820343 2.465269 10.012687 5.718018 15 C 5.699129 6.886751 3.135651 10.288696 6.730885 16 C 4.957201 6.459509 1.300712 8.866630 6.176391 17 C 6.431915 8.090073 2.300827 7.744170 7.689328 18 C 5.708327 7.603118 1.376160 6.844831 7.014861 19 C 8.852902 11.077013 6.466732 1.158931 9.957822 20 C 6.183378 8.269095 2.455416 5.378751 7.478788 21 C 7.159017 9.206729 3.726273 4.819549 8.411563 22 C 7.906176 10.033695 4.865289 3.500815 9.112258 23 C 7.797027 10.015928 5.071484 2.586650 8.973913 24 C 6.909366 9.160184 4.230317 3.503487 8.103016 25 C 6.048004 8.252787 2.851620 4.822717 7.314011 26 C 3.660022 4.168025 4.416995 11.331588 4.287141 27 C 4.040358 4.525590 5.179528 11.554462 4.492820 28 C 5.013281 4.953488 6.521647 12.881404 5.162910 29 C 5.607334 5.082423 7.185223 13.935881 5.627334 30 C 5.335925 4.756035 6.661276 13.759935 5.457789 31 C 4.413733 4.287575 5.338184 12.519265 4.809570 32 H 2.093536 2.144024 6.855710 10.843461 1.077154 33 H 3.225135 2.145373 6.092421 12.481213 3.138842 34 H 3.450938 5.364177 1.995170 8.158934 4.689769 35 H 5.073567 5.880973 3.315369 10.917511 6.018239 36 H 7.317928 8.950301 3.339809 7.701480 8.554777 37 H 7.529047 9.441183 4.069132 5.620883 8.761693 38 H 8.758661 10.837768 5.823071 3.479429 9.931104 39 H 7.113892 9.371749 4.865506 3.484928 8.241256 40 H 5.540887 7.723316 2.495560 5.635667 6.799213 41 H 3.976298 4.878656 4.934904 10.782831 4.541111 42 H 6.520409 5.769589 8.253938 14.945239 6.396478 43 H 6.091427 5.237924 7.413484 14.645950 6.122066 44 H 3.279004 3.905814 3.767066 10.645581 4.105402 45 H 2.599792 4.192900 2.687534 8.939284 3.800782 46 H 5.620798 7.057150 2.928825 9.535581 6.701925 47 H 6.657606 7.844539 3.443094 10.479330 7.722729 48 H 5.898805 6.796930 4.135801 11.232155 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891597 2.505335 1.499263 2.477734 17 C 7.059618 4.642806 4.775269 3.903996 4.685485 18 C 6.701332 4.261537 4.243357 3.657514 4.328793 19 C 10.729017 8.843319 8.894516 8.885682 9.193758 20 C 7.539337 5.241591 5.256566 4.914254 5.440692 21 C 8.503601 6.289239 6.503698 6.129123 6.732217 22 C 9.460509 7.365740 7.566225 7.320381 7.834964 23 C 9.560207 7.552873 7.595956 7.511331 7.870745 24 C 8.714096 6.707632 6.562491 6.562979 6.804642 25 C 7.670225 5.508716 5.308930 5.204922 5.503882 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986430 3.631132 2.524537 3.557026 3.573422 28 C 4.569929 4.767813 3.792909 4.697815 4.577778 29 C 4.598187 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126785 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707060 5.884515 34 H 4.661541 2.620555 1.920117 2.501494 3.035395 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929034 5.585185 5.825817 4.937392 5.690520 37 H 8.659555 6.449428 6.798020 6.300338 7.019208 38 H 10.274751 8.229344 8.528011 8.252151 8.814278 39 H 9.033186 7.165630 6.900397 7.033042 7.137495 40 H 7.147364 5.020306 4.586452 4.572751 4.724550 41 H 4.480681 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841159 4.206705 46 H 6.165343 4.168771 2.766973 2.156114 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306027 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934829 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727865 10.277355 6.743691 27 C 4.831656 7.194105 6.541542 10.561881 7.379015 28 C 6.074319 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909769 12.699391 9.051040 31 C 4.495733 6.774628 6.558645 11.440334 7.717164 32 H 7.043088 8.465458 7.693691 10.053703 7.990195 33 H 5.483048 7.204102 7.028734 11.452398 8.019263 34 H 2.498463 4.243891 3.233188 7.104564 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931682 37 H 4.821042 2.725007 2.720555 4.572257 2.154459 38 H 6.850540 5.055455 4.635703 2.665088 3.396883 39 H 6.158815 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025085 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284525 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468237 8.672348 8.596872 13.568346 9.808875 44 H 3.049301 4.665473 4.602092 9.545837 5.747080 45 H 2.623368 3.921522 3.446820 7.860655 4.308947 46 H 2.745620 4.789297 4.146985 8.477229 5.020525 47 H 2.700053 4.528917 4.396529 9.376460 5.559678 48 H 3.427317 5.715045 5.377683 10.154582 6.478349 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012186 9.055089 9.015268 7.911978 6.700171 27 C 8.711404 9.628425 9.393108 8.173894 7.079449 28 C 10.088287 11.010337 10.757909 9.520402 8.445703 29 C 10.817748 11.836878 11.713372 10.535985 9.383841 30 C 10.270420 11.383234 11.420373 10.341315 9.107816 31 C 8.912944 10.044792 10.136575 9.106844 7.846125 32 H 8.879291 9.442911 9.191040 8.330476 7.694322 33 H 8.969985 10.022675 10.224565 9.403471 8.276938 34 H 5.160733 6.037914 5.861531 4.729857 3.552064 35 H 6.797325 8.060482 8.379223 7.515493 6.143623 36 H 2.914984 4.237333 5.264308 5.280513 4.285791 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296461 9.101404 8.733034 7.457231 6.460452 42 H 11.892827 12.903419 12.754390 11.557546 10.424646 43 H 10.976473 12.139618 12.262299 11.233675 9.970266 44 H 6.692568 7.867230 8.214303 7.467650 6.220860 45 H 5.283412 6.336358 6.570631 5.817290 4.652561 46 H 6.374894 7.348598 7.216826 6.058081 4.837706 47 H 6.758740 7.900333 8.039827 7.068805 5.767768 48 H 7.786839 8.873831 8.856154 7.736155 6.465976 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176493 5.772259 6.334933 6.329232 33 H 3.348067 4.237494 4.660432 4.382043 3.515003 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235662 8.262799 9.533167 9.935396 9.105487 37 H 8.309204 9.146080 10.504729 11.118297 10.447998 38 H 10.029798 10.650150 12.032727 12.826642 12.324527 39 H 8.139345 8.219554 9.518594 10.628914 10.574020 40 H 5.883841 6.142792 7.490313 8.483748 8.304215 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774546 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331271 5.207679 0.000000 35 H 2.797024 7.017851 4.409610 3.507371 0.000000 36 H 7.756323 9.310246 8.046191 5.279216 5.197184 37 H 9.072848 9.301127 9.026127 5.700307 6.817857 38 H 10.971858 10.242442 10.818320 7.063380 8.931857 39 H 9.411391 8.364268 9.786937 4.994590 8.045873 40 H 7.099439 7.196815 7.761683 2.742008 5.591228 41 H 3.357700 5.078585 4.931249 3.150422 4.414838 42 H 3.376614 7.024999 5.155073 6.903200 5.941829 43 H 2.128704 7.013698 3.758996 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379854 3.252109 46 H 4.351667 7.432439 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866916 2.513064 48 H 3.200022 7.616011 5.752991 3.671855 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279488 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293859 4.941992 4.287730 0.000000 40 H 4.756015 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843046 10.147156 7.398582 5.472373 42 H 10.990455 12.196712 13.897855 11.612058 9.505231 43 H 9.597238 11.068604 13.046735 11.520562 9.212957 44 H 5.528226 6.684833 8.665967 8.017269 5.815018 45 H 4.820972 5.454451 7.177309 6.353775 4.313777 46 H 5.806227 6.818424 8.372627 6.278691 3.955040 47 H 5.431150 6.955522 8.830815 7.476209 5.102137 48 H 6.719087 8.079681 9.865087 7.988484 5.618455 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380585 6.440123 6.187562 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900831 48 H 3.322962 5.107480 4.707071 4.427745 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245100951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846830174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000002 0.000017 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001170 -0.000000223 2 9 0.000001236 0.000001535 0.000000520 3 9 0.000000557 0.000000452 0.000000245 4 8 -0.000000130 -0.000000153 -0.000000063 5 7 0.000001512 -0.000000253 0.000000633 6 7 0.000001084 -0.000000838 0.000000805 7 7 0.000002046 -0.000000388 0.000001297 8 7 -0.000000606 0.000000206 -0.000000332 9 7 -0.000002327 -0.000003091 -0.000000955 10 6 0.000001657 -0.000001319 0.000000861 11 6 0.000001806 0.000000054 0.000000946 12 6 0.000000772 0.000000164 0.000000451 13 6 0.000000430 0.000000352 0.000000117 14 6 -0.000000165 0.000000949 -0.000000117 15 6 -0.000000533 0.000001224 -0.000000434 16 6 -0.000000128 0.000000655 -0.000000258 17 6 -0.000000681 0.000000462 -0.000000386 18 6 -0.000000801 -0.000000002 -0.000000436 19 6 -0.000002121 -0.000002466 -0.000000950 20 6 -0.000001098 -0.000000686 -0.000000529 21 6 -0.000001193 -0.000000916 -0.000000515 22 6 -0.000001407 -0.000001582 -0.000000673 23 6 -0.000001781 -0.000001916 -0.000000800 24 6 -0.000001586 -0.000001751 -0.000000572 25 6 -0.000001331 -0.000001067 -0.000000609 26 6 0.000000585 0.000000749 0.000000318 27 6 0.000000469 0.000000475 0.000000122 28 6 0.000000714 0.000000677 0.000000410 29 6 0.000001128 0.000001284 0.000000487 30 6 0.000001337 0.000001563 0.000000481 31 6 0.000001044 0.000001216 0.000000519 32 1 0.000001717 -0.000001568 0.000001060 33 1 0.000001971 0.000000483 0.000001032 34 1 -0.000000285 -0.000000256 -0.000000095 35 1 0.000000270 0.000001442 0.000000005 36 1 -0.000000751 0.000000555 -0.000000443 37 1 -0.000001032 -0.000000603 -0.000000498 38 1 -0.000001588 -0.000001676 -0.000000737 39 1 -0.000001853 -0.000002002 -0.000000792 40 1 -0.000001258 -0.000000912 -0.000000608 41 1 0.000000109 0.000000009 0.000000032 42 1 0.000001325 0.000001472 0.000000584 43 1 0.000001652 0.000001965 0.000000706 44 1 0.000001049 0.000000635 0.000000509 45 1 0.000000594 -0.000000090 0.000000344 46 1 -0.000000875 0.000000755 -0.000000529 47 1 -0.000000856 0.000001580 -0.000000598 48 1 -0.000000420 0.000001450 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000044 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 3.41D-11 DEPred=-1.49D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.78280915D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38294 0.61706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.310854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090856 6.694015 2 9 0 -1.723576 11.016840 3.033697 3 9 0 2.311095 9.211233 -0.086304 4 8 0 1.182472 8.320958 4.470135 5 7 0 1.081523 11.278828 4.989414 6 7 0 2.355144 11.067814 5.378255 7 7 0 2.183444 13.004713 4.225261 8 7 0 -0.474355 7.323287 6.509525 9 7 0 3.564416 4.011000 12.041775 10 6 0 2.971834 12.129536 4.897524 11 6 0 1.001215 12.430690 4.301012 12 6 0 0.044771 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252289 8.309442 4.388234 15 6 0 -1.246122 7.079326 3.480131 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169502 7.369016 8.064578 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813716 4.524056 11.323205 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191046 6.311990 10.084736 22 6 0 0.701838 5.700211 10.942723 23 6 0 1.886968 5.155115 10.439301 24 6 0 2.162970 5.231855 9.071946 25 6 0 1.260661 5.843304 8.221570 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216698 9.193198 1.985004 28 6 0 1.305872 9.653691 0.684416 29 6 0 0.399082 10.549145 0.148834 30 6 0 -0.633365 11.001695 0.958254 31 6 0 -0.719156 10.539116 2.255739 32 1 0 4.028190 12.281066 5.043850 33 1 0 0.073630 12.798904 3.895179 34 1 0 1.028594 7.882522 5.322468 35 1 0 -2.084131 8.959717 4.117375 36 1 0 -2.727610 7.220879 8.972587 37 1 0 -1.093627 6.747497 10.489831 38 1 0 0.493918 5.647105 12.001432 39 1 0 3.079445 4.810901 8.684740 40 1 0 1.467128 5.898073 7.163141 41 1 0 1.944565 8.498211 2.371690 42 1 0 0.505974 10.884640 -0.871750 43 1 0 -1.366775 11.708191 0.598864 44 1 0 -0.910060 10.827568 5.197701 45 1 0 0.190127 9.913124 6.237514 46 1 0 -0.388007 6.452608 3.714429 47 1 0 -2.155300 6.497315 3.620378 48 1 0 -1.183250 7.378023 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777814 0.000000 5 N 5.378445 3.429584 5.616913 3.004802 0.000000 6 N 6.182100 4.704839 5.771502 3.121707 1.348271 7 N 7.489339 4.542717 5.744247 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514177 9 N 9.329668 12.577366 13.255321 9.032117 10.426979 10 C 7.350242 5.172893 5.813055 4.229627 2.074951 11 C 6.307637 3.321077 5.597252 4.117202 1.344296 12 C 3.965831 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753689 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296264 17 C 1.712975 6.230187 9.481897 5.006190 5.942426 18 C 2.538971 6.267994 8.774572 4.116114 5.455301 19 C 8.173560 11.465566 12.345005 8.002625 9.420422 20 C 3.976234 7.543412 9.508921 4.793166 6.229242 21 C 4.690851 8.614024 10.868135 6.119334 7.228501 22 C 6.061819 9.833710 11.685735 6.999551 8.167436 23 C 6.750437 10.111321 11.288061 6.793366 8.237103 24 C 6.282527 9.221266 9.986537 5.628552 7.375804 25 C 4.970173 7.911079 9.025913 4.496459 6.326440 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942608 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518315 1.357313 4.053500 3.666056 3.355980 32 H 8.263880 6.222684 6.220191 4.910165 3.112923 33 H 6.232687 2.673548 5.807740 4.648882 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063908 6.844129 37 H 4.413466 8.614990 11.380542 6.625190 7.451095 38 H 6.757563 10.685111 12.732576 8.021473 9.012767 39 H 7.105233 9.670417 9.842992 5.803611 7.712406 40 H 4.909900 7.309902 8.015220 3.633687 5.816039 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902532 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700211 2.319600 6.396021 3.345315 2.052662 45 H 3.617020 3.891644 6.706849 2.577473 2.053653 46 H 4.227988 4.804098 5.416708 2.555040 5.203606 47 H 3.541521 4.577847 6.407302 3.897240 5.934151 48 H 4.647024 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780770 11.995493 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830610 0.000000 11 C 2.202501 1.316399 5.756770 11.720947 2.080831 12 C 2.435732 3.585620 3.288216 9.919187 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135661 10.288715 6.730883 16 C 4.957204 6.459512 1.300712 8.866630 6.176394 17 C 6.431939 8.090091 2.300827 7.744171 7.689351 18 C 5.708334 7.603121 1.376160 6.844832 7.014867 19 C 8.852880 11.076986 6.466732 1.158931 9.957797 20 C 6.183376 8.269088 2.455417 5.378752 7.478786 21 C 7.159044 9.206748 3.726275 4.819549 8.411589 22 C 7.906192 10.033703 4.865290 3.500815 9.112274 23 C 7.797011 10.015906 5.071484 2.586650 8.973894 24 C 6.909319 9.160136 4.230316 3.503487 8.102967 25 C 6.047961 8.252745 2.851618 4.822717 7.313967 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525593 5.179528 11.554462 4.492812 28 C 5.013267 4.953490 6.521647 12.881405 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756031 6.661275 13.759929 5.457777 31 C 4.413723 4.287572 5.338181 12.519257 4.809561 32 H 2.093536 2.144024 6.855704 10.843433 1.077154 33 H 3.225135 2.145373 6.092411 12.481181 3.138843 34 H 3.450932 5.364176 1.995169 8.158931 4.689765 35 H 5.073564 5.880972 3.315368 10.917509 6.018236 36 H 7.317958 8.950324 3.339809 7.701482 8.554806 37 H 7.529100 9.441228 4.069136 5.620882 8.761747 38 H 8.758693 10.837792 5.823073 3.479429 9.931137 39 H 7.113818 9.371677 4.865505 3.484928 8.241178 40 H 5.540813 7.723249 2.495557 5.635667 6.799139 41 H 3.976288 4.878662 4.934906 10.782835 4.541106 42 H 6.520395 5.769587 8.253938 14.945238 6.396464 43 H 6.091416 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645557 4.105402 45 H 2.599795 4.192899 2.687523 8.939258 3.800783 46 H 5.620794 7.057152 2.928839 9.535607 6.701923 47 H 6.657603 7.844540 3.443105 10.479353 7.722727 48 H 5.898800 6.796931 4.135811 11.232175 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059633 4.642821 4.775275 3.903996 4.685479 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728990 8.843299 8.894509 8.885684 9.193776 20 C 7.539328 5.241584 5.256565 4.914256 5.440702 21 C 8.503614 6.289250 6.503707 6.129127 6.732222 22 C 9.460513 7.365743 7.566230 7.320384 7.834972 23 C 9.560185 7.552856 7.595950 7.511333 7.870762 24 C 8.714053 6.707597 6.562476 6.562979 6.804665 25 C 7.670185 5.508683 5.308914 5.204923 5.503904 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569936 4.767812 3.792909 4.697815 4.577778 29 C 4.598191 5.104470 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707063 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929053 5.585202 5.825824 4.937391 5.690512 37 H 8.659591 6.449458 6.798039 6.300343 7.019206 38 H 10.274767 8.229356 8.528022 8.252155 8.814282 39 H 9.033122 7.165581 6.900374 7.033042 7.137523 40 H 7.147303 5.020254 4.586424 4.572750 4.724579 41 H 4.480691 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088581 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511965 12.922798 9.527378 30 C 5.825089 8.127479 7.909770 12.699386 9.051040 31 C 4.495733 6.774633 6.558645 11.440327 7.717162 32 H 7.043092 8.465484 7.693700 10.053679 7.990195 33 H 5.483049 7.204111 7.028730 11.452369 8.019251 34 H 2.498465 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665088 3.396883 39 H 6.158814 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968738 9.584197 13.946313 10.596232 43 H 6.468238 8.672352 8.596873 13.568338 9.808873 44 H 3.049302 4.665486 4.602090 9.545815 5.747070 45 H 2.623372 3.921542 3.446821 7.860631 4.308938 46 H 2.745621 4.789293 4.146993 8.477253 5.020540 47 H 2.700052 4.528905 4.396531 9.376482 5.559689 48 H 3.427317 5.715040 5.377687 10.154601 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055095 9.015265 7.911966 6.700159 27 C 8.711416 9.628435 9.393109 8.173886 7.079440 28 C 10.088298 11.010346 10.757911 9.520395 8.445696 29 C 10.817758 11.836885 11.713371 10.535976 9.383833 30 C 10.270427 11.383239 11.420369 10.341303 9.107804 31 C 8.912951 10.044795 10.136569 9.106830 7.846112 32 H 8.879322 9.442932 9.191023 8.330425 7.694277 33 H 8.969991 10.022673 10.224541 9.403430 8.276900 34 H 5.160745 6.037923 5.861529 4.729844 3.552049 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101416 8.733038 7.457226 6.460445 42 H 11.892836 12.903427 12.754390 11.557539 10.424638 43 H 10.976479 12.139621 12.262294 11.233661 9.970254 44 H 6.692574 7.867228 8.214284 7.467616 6.220828 45 H 5.283425 6.336361 6.570611 5.817249 4.652521 46 H 6.374903 7.348612 7.216848 6.058112 4.837735 47 H 6.758740 7.900338 8.039846 7.068836 5.767797 48 H 7.786844 8.873841 8.856171 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334916 6.329217 33 H 3.348080 4.237510 4.660450 4.382058 3.515015 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235668 8.262803 9.533170 9.935400 9.105491 37 H 8.309222 9.146099 10.504747 11.118314 10.448014 38 H 10.029809 10.650165 12.032741 12.826654 12.324536 39 H 8.139325 8.219538 9.518580 10.628898 10.574000 40 H 5.883817 6.142773 7.490297 8.483730 8.304195 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756328 9.310279 8.046203 5.279224 5.197183 37 H 9.072864 9.301188 9.026154 5.700327 6.817859 38 H 10.971866 10.242483 10.818328 7.063393 8.931858 39 H 9.411369 8.364184 9.786880 4.994568 8.045869 40 H 7.099416 7.196738 7.761629 2.741974 5.591225 41 H 3.357700 5.078575 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155089 6.903201 5.941830 43 H 2.128704 7.013682 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379849 3.252110 46 H 4.351665 7.432435 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843066 10.147173 7.398568 5.472354 42 H 10.990459 12.196728 13.897868 11.612043 9.505216 43 H 9.597243 11.068618 13.046743 11.520541 9.212937 44 H 5.528242 6.684857 8.665974 8.017223 5.814972 45 H 4.820995 5.454485 7.177322 6.353719 4.313716 46 H 5.806222 6.818426 8.372637 6.278727 3.955079 47 H 5.431135 6.955510 8.830814 7.476249 5.102180 48 H 6.719079 8.079681 9.865094 7.988512 5.618482 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729873 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245827450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847556691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2612 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2909 2707. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000001158 -0.000000268 2 9 0.000001288 0.000001501 0.000000486 3 9 0.000000611 0.000000429 0.000000199 4 8 -0.000000055 -0.000000143 -0.000000026 5 7 0.000001135 -0.000000096 0.000000586 6 7 0.000001189 -0.000000969 0.000000803 7 7 0.000001971 -0.000000603 0.000001179 8 7 -0.000000566 0.000000118 -0.000000426 9 7 -0.000002257 -0.000003138 -0.000000901 10 6 0.000001741 -0.000000965 0.000000939 11 6 0.000001883 -0.000000041 0.000000990 12 6 0.000000787 0.000000154 0.000000428 13 6 0.000000307 0.000000482 0.000000080 14 6 -0.000000074 0.000000980 -0.000000065 15 6 -0.000000585 0.000001207 -0.000000435 16 6 -0.000000438 0.000000790 -0.000000340 17 6 -0.000000632 0.000000527 -0.000000409 18 6 -0.000000839 -0.000000071 -0.000000194 19 6 -0.000002321 -0.000002370 -0.000001122 20 6 -0.000001075 -0.000000674 -0.000000570 21 6 -0.000001160 -0.000000896 -0.000000521 22 6 -0.000001361 -0.000001560 -0.000000705 23 6 -0.000001685 -0.000001964 -0.000000707 24 6 -0.000001677 -0.000001745 -0.000000582 25 6 -0.000001296 -0.000001139 -0.000000557 26 6 0.000000547 0.000000791 0.000000217 27 6 0.000000381 0.000000472 0.000000282 28 6 0.000000683 0.000000736 0.000000339 29 6 0.000001100 0.000001301 0.000000484 30 6 0.000001285 0.000001514 0.000000666 31 6 0.000001127 0.000001192 0.000000461 32 1 0.000001732 -0.000001585 0.000001082 33 1 0.000002086 0.000000459 0.000001060 34 1 -0.000000273 -0.000000296 -0.000000108 35 1 0.000000291 0.000001396 0.000000025 36 1 -0.000000733 0.000000541 -0.000000435 37 1 -0.000001021 -0.000000550 -0.000000489 38 1 -0.000001577 -0.000001640 -0.000000739 39 1 -0.000001874 -0.000002038 -0.000000798 40 1 -0.000001273 -0.000000946 -0.000000625 41 1 0.000000140 0.000000012 0.000000053 42 1 0.000001341 0.000001466 0.000000570 43 1 0.000001658 0.000001949 0.000000698 44 1 0.000001114 0.000000613 0.000000517 45 1 0.000000606 -0.000000113 0.000000337 46 1 -0.000000871 0.000000749 -0.000000539 47 1 -0.000000835 0.000001583 -0.000000601 48 1 -0.000000398 0.000001419 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000049 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -2.73D-11 DEPred=-2.31D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.23591042D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53688 0.46312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 -0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 -0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 -0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 -0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 0.00000 -0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 -0.00000 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-0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.110544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090867 6.694018 2 9 0 -1.723580 11.016834 3.033693 3 9 0 2.311102 9.211237 -0.086300 4 8 0 1.182474 8.320964 4.470138 5 7 0 1.081516 11.278833 4.989415 6 7 0 2.355136 11.067824 5.378262 7 7 0 2.183435 13.004719 4.225261 8 7 0 -0.474354 7.323284 6.509524 9 7 0 3.564411 4.010984 12.041770 10 6 0 2.971824 12.129547 4.897530 11 6 0 1.001207 12.430693 4.301010 12 6 0 0.044767 10.309825 5.235366 13 6 0 0.064245 9.133176 4.230341 14 6 0 -1.252287 8.309440 4.388233 15 6 0 -1.246114 7.079322 3.480132 16 6 0 -1.420540 7.885671 5.816484 17 6 0 -2.169496 7.369027 8.064582 18 6 0 -0.874052 7.026982 7.792591 19 6 0 2.813712 4.524043 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191035 6.312006 10.084739 22 6 0 0.701847 5.700224 10.942724 23 6 0 1.886966 5.155107 10.439298 24 6 0 2.162959 5.231830 9.071941 25 6 0 1.260652 5.843283 8.221565 26 6 0 0.183187 9.635530 2.803987 27 6 0 1.216702 9.193201 1.985006 28 6 0 1.305876 9.653693 0.684417 29 6 0 0.399085 10.549143 0.148834 30 6 0 -0.633366 11.001691 0.958251 31 6 0 -0.719158 10.539113 2.255737 32 1 0 4.028180 12.281081 5.043861 33 1 0 0.073623 12.798903 3.895171 34 1 0 1.028596 7.882525 5.322470 35 1 0 -2.084130 8.959712 4.117372 36 1 0 -2.727603 7.220894 8.972592 37 1 0 -1.093606 6.747531 10.489836 38 1 0 0.493935 5.647131 12.001436 39 1 0 3.079424 4.810860 8.684732 40 1 0 1.467111 5.898040 7.163134 41 1 0 1.944571 8.498217 2.371694 42 1 0 0.505977 10.884637 -0.871751 43 1 0 -1.366778 11.708184 0.598859 44 1 0 -0.910066 10.827568 5.197698 45 1 0 0.190121 9.913127 6.237514 46 1 0 -0.387998 6.452607 3.714433 47 1 0 -2.155291 6.497310 3.620378 48 1 0 -1.183240 7.378017 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378433 3.429586 5.616913 3.004802 0.000000 6 N 6.182088 4.704841 5.771506 3.121709 1.348271 7 N 7.489327 4.542719 5.744246 4.795775 2.185598 8 N 2.551627 5.223436 7.404594 2.810611 4.514181 9 N 9.329667 12.577371 13.255320 9.032118 10.426990 10 C 7.350230 5.172896 5.813059 4.229627 2.074952 11 C 6.307626 3.321078 5.597250 4.117200 1.344296 12 C 3.965820 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790719 2.436166 3.824311 15 C 3.753695 3.991401 5.469761 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230183 9.481897 5.006188 5.942417 18 C 2.538971 6.267993 8.774571 4.116113 5.455299 19 C 8.173559 11.465571 12.345004 8.002626 9.420432 20 C 3.976234 7.543413 9.508920 4.793165 6.229245 21 C 4.690852 8.614021 10.868130 6.119328 7.228491 22 C 6.061819 9.833709 11.685730 6.999547 8.167431 23 C 6.750436 10.111324 11.288060 6.793367 8.237111 24 C 6.282526 9.221274 9.986541 5.628560 7.375824 25 C 4.970172 7.911087 9.025917 4.496468 6.326460 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606998 29 C 7.731217 3.612043 2.345440 4.924648 4.942610 30 C 6.820053 2.344409 3.600930 4.776706 4.389523 31 C 5.518311 1.357313 4.053500 3.666055 3.355981 32 H 8.263867 6.222687 6.220196 4.910166 3.112923 33 H 6.232677 2.673547 5.807734 4.648879 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119533 10.555261 6.063905 6.844119 37 H 4.413467 8.614980 11.380533 6.625179 7.451073 38 H 6.757564 10.685106 12.732568 8.021465 9.012755 39 H 7.105232 9.670430 9.842999 5.803624 7.712437 40 H 4.909898 7.309915 8.015228 3.633704 5.816071 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902533 43 H 7.251836 2.556107 4.497887 5.740971 5.045341 44 H 3.700200 2.319600 6.396020 3.345315 2.052662 45 H 3.617008 3.891644 6.706849 2.577473 2.053652 46 H 4.227993 4.804098 5.416711 2.555040 5.203606 47 H 3.541532 4.577846 6.407303 3.897240 5.934151 48 H 4.647030 3.727069 4.682898 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675358 0.000000 9 N 9.780781 11.995507 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830623 0.000000 11 C 2.202501 1.316399 5.756773 11.720960 2.080831 12 C 2.435732 3.585620 3.288220 9.919195 3.463119 13 C 3.210727 4.413597 2.959809 9.975292 4.228168 14 C 4.647832 5.820343 2.465270 10.012688 5.718017 15 C 5.699126 6.886752 3.135657 10.288707 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431929 8.090082 2.300827 7.744170 7.689340 18 C 5.708331 7.603119 1.376160 6.844831 7.014864 19 C 8.852890 11.076997 6.466731 1.158931 9.957808 20 C 6.183377 8.269090 2.455417 5.378751 7.478787 21 C 7.159030 9.206736 3.726274 4.819549 8.411575 22 C 7.906183 10.033697 4.865289 3.500815 9.112265 23 C 7.797018 10.015916 5.071484 2.586650 8.973903 24 C 6.909343 9.160160 4.230317 3.503487 8.102991 25 C 6.047983 8.252766 2.851619 4.822716 7.313989 26 C 3.660016 4.168026 4.416994 11.331585 4.287137 27 C 4.040350 4.525593 5.179528 11.554463 4.492814 28 C 5.013271 4.953490 6.521647 12.881406 5.162903 29 C 5.607324 5.082423 7.185223 13.935880 5.627325 30 C 5.335917 4.756032 6.661275 13.759931 5.457781 31 C 4.413726 4.287573 5.338182 12.519260 4.809564 32 H 2.093536 2.144024 6.855707 10.843447 1.077154 33 H 3.225135 2.145373 6.092415 12.481194 3.138843 34 H 3.450934 5.364177 1.995170 8.158933 4.689767 35 H 5.073565 5.880972 3.315368 10.917509 6.018237 36 H 7.317944 8.950312 3.339809 7.701481 8.554793 37 H 7.529073 9.441203 4.069134 5.620882 8.761719 38 H 8.758676 10.837777 5.823072 3.479428 9.931119 39 H 7.113855 9.371713 4.865506 3.484928 8.241217 40 H 5.540851 7.723284 2.495559 5.635666 6.799177 41 H 3.976291 4.878661 4.934906 10.782834 4.541108 42 H 6.520399 5.769588 8.253938 14.945239 6.396469 43 H 6.091419 5.237920 7.413482 14.645945 6.122058 44 H 3.279004 3.905813 3.767059 10.645567 4.105402 45 H 2.599793 4.192899 2.687527 8.939268 3.800783 46 H 5.620795 7.057152 2.928834 9.535597 6.701924 47 H 6.657605 7.844540 3.443101 10.479343 7.722728 48 H 5.898802 6.796931 4.135807 11.232167 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549150 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642813 4.775272 3.903996 4.685482 18 C 6.701331 4.261536 4.243358 3.657515 4.328796 19 C 10.729001 8.843307 8.894512 8.885683 9.193768 20 C 7.539331 5.241586 5.256565 4.914255 5.440698 21 C 8.503605 6.289243 6.503702 6.129125 6.732221 22 C 9.460508 7.365740 7.566227 7.320383 7.834970 23 C 9.560194 7.552862 7.595953 7.511332 7.870755 24 C 8.714074 6.707613 6.562483 6.562980 6.804655 25 C 7.670205 5.508699 5.308922 5.204923 5.503895 26 C 3.274625 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557027 3.573422 28 C 4.569934 4.767812 3.792909 4.697815 4.577779 29 C 4.598190 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681030 4.707062 5.884519 34 H 4.661541 2.620552 1.920117 2.501496 3.035400 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929043 5.585194 5.825820 4.937392 5.690516 37 H 8.659570 6.449441 6.798029 6.300341 7.019209 38 H 10.274756 8.229348 8.528016 8.252153 8.814282 39 H 9.033154 7.165605 6.900386 7.033042 7.137511 40 H 7.147334 5.020279 4.586438 4.572751 4.724566 41 H 4.480688 3.884816 2.719074 3.784437 3.663655 42 H 5.421530 6.151422 5.412401 6.114782 6.040623 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165345 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277352 6.743691 27 C 4.831656 7.194108 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922799 9.527378 30 C 5.825088 8.127477 7.909769 12.699388 9.051040 31 C 4.495733 6.774630 6.558645 11.440330 7.717163 32 H 7.043090 8.465472 7.693696 10.053690 7.990195 33 H 5.483048 7.204104 7.028730 11.452381 8.019255 34 H 2.498465 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665087 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583378 2.142896 41 H 4.854458 7.114041 6.284528 9.832545 6.940993 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672350 8.596872 13.568341 9.808873 44 H 3.049300 4.665479 4.602089 9.545823 5.747073 45 H 2.623370 3.921533 3.446820 7.860641 4.308941 46 H 2.745621 4.789296 4.146990 8.477243 5.020534 47 H 2.700053 4.528911 4.396531 9.376473 5.559685 48 H 3.427317 5.715043 5.377686 10.154593 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015266 7.911973 6.700166 27 C 8.711410 9.628430 9.393109 8.173891 7.079445 28 C 10.088293 11.010342 10.757911 9.520400 8.445701 29 C 10.817753 11.836881 11.713372 10.535982 9.383838 30 C 10.270422 11.383236 11.420371 10.341310 9.107810 31 C 8.912947 10.044793 10.136571 9.106837 7.846119 32 H 8.879306 9.442921 9.191031 8.330451 7.694301 33 H 8.969984 10.022670 10.224550 9.403449 8.276918 34 H 5.160739 6.037918 5.861530 4.729851 3.552057 35 H 6.797325 8.060482 8.379223 7.515492 6.143623 36 H 2.914982 4.237332 5.264308 5.280515 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296468 9.101411 8.733037 7.457230 6.460450 42 H 11.892832 12.903423 12.754390 11.557544 10.424643 43 H 10.976475 12.139618 12.262296 11.233668 9.970260 44 H 6.692568 7.867226 8.214291 7.467631 6.220843 45 H 5.283417 6.336357 6.570619 5.817268 4.652540 46 H 6.374900 7.348608 7.216839 6.058099 4.837723 47 H 6.758742 7.900337 8.039839 7.068822 5.767784 48 H 7.786843 8.873837 8.856164 7.736169 6.465988 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176866 5.176485 5.772249 6.334921 6.329222 33 H 3.348076 4.237505 4.660444 4.382053 3.515012 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235665 8.262802 9.533169 9.935398 9.105489 37 H 8.309212 9.146089 10.504738 11.118305 10.448005 38 H 10.029803 10.650157 12.032734 12.826648 12.324530 39 H 8.139336 8.219548 9.518589 10.628907 10.574011 40 H 5.883830 6.142784 7.490307 8.483741 8.304206 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359489 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616558 5.528318 5.915557 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774539 0.000000 33 H 2.902223 4.150439 0.000000 34 H 4.417800 5.331268 5.207680 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310264 8.046195 5.279221 5.197183 37 H 9.072855 9.301157 9.026136 5.700317 6.817857 38 H 10.971861 10.242462 10.818319 7.063386 8.931857 39 H 9.411381 8.364227 9.786908 4.994580 8.045871 40 H 7.099428 7.196778 7.761656 2.741992 5.591227 41 H 3.357700 5.078579 4.931260 3.150423 4.414838 42 H 3.376614 7.024986 5.155084 6.903201 5.941829 43 H 2.128704 7.013688 3.759002 6.533451 4.522015 44 H 2.962227 5.150014 2.559372 3.528067 2.456504 45 H 4.131972 4.665052 3.718581 2.379851 3.252110 46 H 4.351666 7.432437 6.365629 2.576274 3.053653 47 H 4.501211 8.585664 6.689817 3.866920 2.513064 48 H 3.200021 7.616007 5.752996 3.671860 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693499 2.452774 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941577 2.469164 0.000000 41 H 8.187345 8.843056 10.147165 7.398577 5.472366 42 H 10.990457 12.196719 13.897861 11.612052 9.505225 43 H 9.597240 11.068609 13.046737 11.520552 9.212948 44 H 5.528233 6.684842 8.665968 8.017245 5.814994 45 H 4.820984 5.454466 7.177313 6.353745 4.313746 46 H 5.806225 6.818427 8.372634 6.278712 3.955062 47 H 5.431142 6.955518 8.830816 7.476231 5.102160 48 H 6.719083 8.079682 9.865092 7.988500 5.618470 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182287 6.118871 1.768568 0.000000 46 H 3.380584 6.440122 6.187560 4.648969 4.321500 47 H 4.729874 6.819840 6.074911 4.773851 4.900833 48 H 3.322964 5.107480 4.707069 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245929861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847659092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2967 2940. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000335 0.000001184 -0.000000226 2 9 0.000001193 0.000001552 0.000000554 3 9 0.000000506 0.000000466 0.000000277 4 8 -0.000000052 -0.000000156 -0.000000023 5 7 0.000001380 -0.000000287 0.000000731 6 7 0.000001162 -0.000000854 0.000000673 7 7 0.000002145 -0.000000477 0.000001170 8 7 -0.000000597 0.000000111 -0.000000256 9 7 -0.000002348 -0.000003060 -0.000000989 10 6 0.000001617 -0.000001169 0.000001015 11 6 0.000001781 0.000000003 0.000000976 12 6 0.000000796 0.000000186 0.000000442 13 6 0.000000359 0.000000405 0.000000186 14 6 -0.000000044 0.000000964 -0.000000142 15 6 -0.000000551 0.000001198 -0.000000417 16 6 -0.000000206 0.000000667 -0.000000141 17 6 -0.000000601 0.000000481 -0.000000394 18 6 -0.000000763 0.000000014 -0.000000525 19 6 -0.000002009 -0.000002594 -0.000000824 20 6 -0.000001120 -0.000000667 -0.000000551 21 6 -0.000001209 -0.000000896 -0.000000547 22 6 -0.000001524 -0.000001508 -0.000000670 23 6 -0.000001745 -0.000001914 -0.000000765 24 6 -0.000001638 -0.000001703 -0.000000734 25 6 -0.000001331 -0.000001084 -0.000000640 26 6 0.000000653 0.000000670 0.000000309 27 6 0.000000501 0.000000432 0.000000128 28 6 0.000000699 0.000000729 0.000000322 29 6 0.000001175 0.000001238 0.000000504 30 6 0.000001347 0.000001553 0.000000480 31 6 0.000001009 0.000001300 0.000000445 32 1 0.000001726 -0.000001574 0.000001058 33 1 0.000001970 0.000000518 0.000001013 34 1 -0.000000299 -0.000000265 -0.000000136 35 1 0.000000227 0.000001459 -0.000000008 36 1 -0.000000748 0.000000540 -0.000000446 37 1 -0.000001026 -0.000000594 -0.000000498 38 1 -0.000001589 -0.000001680 -0.000000698 39 1 -0.000001816 -0.000002020 -0.000000795 40 1 -0.000001264 -0.000000918 -0.000000577 41 1 0.000000101 0.000000025 0.000000058 42 1 0.000001328 0.000001466 0.000000600 43 1 0.000001643 0.000001969 0.000000713 44 1 0.000001043 0.000000638 0.000000508 45 1 0.000000599 -0.000000123 0.000000323 46 1 -0.000000876 0.000000765 -0.000000532 47 1 -0.000000863 0.000001575 -0.000000593 48 1 -0.000000402 0.000001439 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000029 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.41D-11 DEPred=-1.11D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.85157021D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -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 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.372872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090831 6.694006 2 9 0 -1.723567 11.016852 3.033709 3 9 0 2.311079 9.211225 -0.086313 4 8 0 1.182466 8.320944 4.470126 5 7 0 1.081539 11.278815 4.989412 6 7 0 2.355163 11.067788 5.378237 7 7 0 2.183464 13.004699 4.225262 8 7 0 -0.474356 7.323294 6.509527 9 7 0 3.564427 4.011038 12.041789 10 6 0 2.971855 12.129511 4.897508 11 6 0 1.001232 12.430684 4.301022 12 6 0 0.044783 10.309815 5.235368 13 6 0 0.064244 9.133169 4.230339 14 6 0 -1.252295 8.309446 4.388235 15 6 0 -1.246141 7.079334 3.480126 16 6 0 -1.420546 7.885670 5.816484 17 6 0 -2.169514 7.368991 8.064570 18 6 0 -0.874060 7.026972 7.792589 19 6 0 2.813724 4.524086 11.323216 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191070 6.311955 10.084732 22 6 0 0.701817 5.700186 10.942721 23 6 0 1.886972 5.155135 10.439308 24 6 0 2.162995 5.231910 9.071960 25 6 0 1.260682 5.843349 8.221580 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216690 9.193191 1.984998 28 6 0 1.305862 9.653688 0.684411 29 6 0 0.399077 10.549151 0.148836 30 6 0 -0.633364 11.001706 0.958261 31 6 0 -0.719154 10.539124 2.255745 32 1 0 4.028214 12.281032 5.043824 33 1 0 0.073645 12.798908 3.895202 34 1 0 1.028591 7.882513 5.322463 35 1 0 -2.084133 8.959728 4.117382 36 1 0 -2.727626 7.220844 8.972575 37 1 0 -1.093671 6.747426 10.489820 38 1 0 0.493881 5.647052 12.001425 39 1 0 3.079488 4.810991 8.684760 40 1 0 1.467166 5.898145 7.163156 41 1 0 1.944553 8.498198 2.371679 42 1 0 0.505968 10.884648 -0.871747 43 1 0 -1.366770 11.708209 0.598877 44 1 0 -0.910045 10.827566 5.197709 45 1 0 0.190142 9.913113 6.237514 46 1 0 -0.388028 6.452610 3.714416 47 1 0 -2.155321 6.497328 3.620377 48 1 0 -1.183274 7.378035 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378471 3.429581 5.616911 3.004804 0.000000 6 N 6.182129 4.704832 5.771489 3.121704 1.348271 7 N 7.489366 4.542712 5.744251 4.795782 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514168 9 N 9.329668 12.577353 13.255327 9.032115 10.426952 10 C 7.350271 5.172886 5.813045 4.229628 2.074951 11 C 6.307662 3.321074 5.597261 4.117209 1.344296 12 C 3.965855 2.911060 5.887553 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436165 3.824310 15 C 3.753674 3.991400 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296268 17 C 1.712975 6.230194 9.481900 5.006197 5.942446 18 C 2.538971 6.267994 8.774575 4.116117 5.455304 19 C 8.173560 11.465555 12.345010 8.002622 9.420398 20 C 3.976234 7.543408 9.508925 4.793167 6.229236 21 C 4.690851 8.614031 10.868149 6.119349 7.228521 22 C 6.061819 9.833713 11.685748 6.999562 8.167446 23 C 6.750437 10.111311 11.288066 6.793365 8.237084 24 C 6.282528 9.221247 9.986533 5.628538 7.375758 25 C 4.970174 7.911061 9.025908 4.496443 6.326397 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659863 28 C 7.500253 4.068766 1.341734 4.015355 4.606994 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344410 3.600930 4.776706 4.389517 31 C 5.518324 1.357313 4.053500 3.666055 3.355976 32 H 8.263909 6.222677 6.220175 4.910164 3.112923 33 H 6.232708 2.673550 5.807757 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413004 35 H 2.839177 2.352895 6.087051 3.347109 4.019960 36 H 2.445147 7.119546 10.555264 6.063916 6.844154 37 H 4.413465 8.615008 11.380563 6.625214 7.451142 38 H 6.757562 10.685119 12.732594 8.021490 9.012792 39 H 7.105235 9.670390 9.842980 5.803585 7.712338 40 H 4.909903 7.309875 8.015204 3.633651 5.815968 41 H 6.505840 4.498556 2.585435 2.239571 3.915247 42 H 8.755121 4.498988 2.583733 5.963711 5.902528 43 H 7.251848 2.556107 4.497887 5.740971 5.045334 44 H 3.700237 2.319600 6.396021 3.345315 2.052662 45 H 3.617050 3.891644 6.706848 2.577474 2.053653 46 H 4.227975 4.804095 5.416703 2.555039 5.203605 47 H 3.541496 4.577847 6.407302 3.897239 5.934151 48 H 4.647010 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675346 0.000000 9 N 9.780744 11.995461 7.608463 0.000000 10 C 1.318584 1.356256 6.129820 10.830581 0.000000 11 C 2.202501 1.316399 5.756761 11.720917 2.080831 12 C 2.435731 3.585620 3.288206 9.919165 3.463119 13 C 3.210721 4.413600 2.959804 9.975282 4.228165 14 C 4.647828 5.820344 2.465272 10.012692 5.718015 15 C 5.699121 6.886754 3.135673 10.288735 6.730880 16 C 4.957208 6.459515 1.300712 8.866631 6.176398 17 C 6.431965 8.090111 2.300827 7.744172 7.689376 18 C 5.708342 7.603124 1.376160 6.844832 7.014874 19 C 8.852857 11.076957 6.466732 1.158931 9.957771 20 C 6.183374 8.269082 2.455417 5.378752 7.478783 21 C 7.159074 9.206770 3.726277 4.819548 8.411619 22 C 7.906212 10.033715 4.865292 3.500815 9.112293 23 C 7.796993 10.015884 5.071485 2.586650 8.973875 24 C 6.909268 9.160084 4.230315 3.503487 8.102913 25 C 6.047913 8.252698 2.851617 4.822717 7.313918 26 C 3.660003 4.168028 4.416992 11.331579 4.287128 27 C 4.040335 4.525597 5.179528 11.554463 4.492804 28 C 5.013254 4.953493 6.521648 12.881407 5.162889 29 C 5.607307 5.082421 7.185223 13.935877 5.627309 30 C 5.335902 4.756027 6.661273 13.759923 5.457766 31 C 4.413713 4.287569 5.338179 12.519249 4.809552 32 H 2.093536 2.144024 6.855698 10.843404 1.077154 33 H 3.225135 2.145373 6.092402 12.481150 3.138843 34 H 3.450924 5.364175 1.995169 8.158928 4.689760 35 H 5.073560 5.880970 3.315367 10.917508 6.018233 36 H 7.317990 8.950349 3.339809 7.701484 8.554838 37 H 7.529161 9.441280 4.069140 5.620881 8.761808 38 H 8.758731 10.837821 5.823076 3.479428 9.931176 39 H 7.113737 9.371598 4.865502 3.484929 8.241092 40 H 5.540730 7.723174 2.495553 5.635666 6.799056 41 H 3.976279 4.878669 4.934907 10.782839 4.541101 42 H 6.520381 5.769585 8.253938 14.945237 6.396451 43 H 6.091405 5.237912 7.413480 14.645934 6.122042 44 H 3.279005 3.905811 3.767044 10.645534 4.105402 45 H 2.599797 4.192898 2.687511 8.939233 3.800785 46 H 5.620789 7.057154 2.928855 9.535634 6.701920 47 H 6.657600 7.844541 3.443117 10.479377 7.722725 48 H 5.898795 6.796932 4.135821 11.232197 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891602 2.505337 1.499263 2.477734 17 C 7.059650 4.642837 4.775283 3.903996 4.685472 18 C 6.701334 4.261538 4.243360 3.657516 4.328802 19 C 10.728963 8.843279 8.894503 8.885686 9.193794 20 C 7.539320 5.241577 5.256563 4.914257 5.440712 21 C 8.503630 6.289263 6.503718 6.129131 6.732225 22 C 9.460519 7.365748 7.566237 7.320388 7.834980 23 C 9.560163 7.552839 7.595946 7.511335 7.870778 24 C 8.714006 6.707561 6.562459 6.562980 6.804689 25 C 7.670142 5.508647 5.308897 5.204923 5.503927 26 C 3.274631 2.526941 1.516902 2.515738 3.005705 27 C 3.986446 3.631131 2.524537 3.557026 3.573420 28 C 4.569943 4.767812 3.792909 4.697815 4.577776 29 C 4.598196 5.104470 4.333103 5.071076 5.083686 30 C 3.985966 4.385458 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707066 5.884527 34 H 4.661540 2.620545 1.920115 2.501499 3.035410 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929074 5.585222 5.825832 4.937391 5.690502 37 H 8.659634 6.449493 6.798061 6.300350 7.019203 38 H 10.274789 8.229373 8.528035 8.252160 8.814287 39 H 9.033053 7.165529 6.900347 7.033041 7.137553 40 H 7.147236 5.020196 4.586391 4.572748 4.724611 41 H 4.480700 3.884816 2.719075 3.784436 3.663653 42 H 5.421536 6.151421 5.412401 6.114783 6.040621 43 H 4.453682 5.044308 4.676126 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667080 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835244 6.192423 5.727869 10.277346 6.743691 27 C 4.831657 7.194113 6.541548 10.561883 7.379020 28 C 6.074320 8.471412 7.885296 11.906747 8.755040 29 C 6.521303 8.908979 8.511967 12.922797 9.527379 30 C 5.825090 8.127484 7.909772 12.699380 9.051039 31 C 4.495735 6.774638 6.558646 11.440320 7.717161 32 H 7.043096 8.465511 7.693709 10.053654 7.990194 33 H 5.483051 7.204123 7.028728 11.452341 8.019240 34 H 2.498468 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025094 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284533 9.832550 6.940998 42 H 7.578771 9.968742 9.584199 13.946312 10.596234 43 H 6.468240 8.672357 8.596874 13.568331 9.808871 44 H 3.049303 4.665501 4.602088 9.545793 5.747061 45 H 2.623377 3.921564 3.446824 7.860608 4.308930 46 H 2.745623 4.789289 4.147001 8.477279 5.020555 47 H 2.700051 4.528891 4.396533 9.376504 5.559699 48 H 3.427317 5.715033 5.377691 10.154621 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012206 9.055103 9.015262 7.911952 6.700145 27 C 8.711428 9.628446 9.393111 8.173877 7.079430 28 C 10.088310 11.010357 10.757913 9.520387 8.445688 29 C 10.817768 11.836894 11.713370 10.535966 9.383823 30 C 10.270436 11.383245 11.420365 10.341290 9.107791 31 C 8.912960 10.044801 10.136564 9.106815 7.846097 32 H 8.879357 9.442957 9.191005 8.330368 7.694227 33 H 8.970001 10.022673 10.224517 9.403386 8.276860 34 H 5.160758 6.037932 5.861528 4.729830 3.552032 35 H 6.797326 8.060483 8.379221 7.515488 6.143618 36 H 2.914976 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296489 9.101430 8.733042 7.457219 6.460437 42 H 11.892847 12.903436 12.754390 11.557530 10.424629 43 H 10.976487 12.139626 12.262288 11.233647 9.970241 44 H 6.692583 7.867229 8.214265 7.467581 6.220794 45 H 5.283440 6.336366 6.570591 5.817207 4.652478 46 H 6.374912 7.348626 7.216872 6.058144 4.837766 47 H 6.758737 7.900342 8.039866 7.068868 5.767828 48 H 7.786850 8.873850 8.856189 7.736202 6.466019 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176854 5.176470 5.772228 6.334899 6.329202 33 H 3.348092 4.237526 4.660466 4.382074 3.515027 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235674 8.262808 9.533174 9.935404 9.105497 37 H 8.309243 9.146120 10.504768 11.118334 10.448033 38 H 10.029823 10.650181 12.032758 12.826668 12.324548 39 H 8.139302 8.219520 9.518564 10.628880 10.573978 40 H 5.883791 6.142750 7.490278 8.483711 8.304173 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359484 3.616184 4.721980 5.487672 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902236 4.150439 0.000000 34 H 4.417800 5.331261 5.207681 0.000000 35 H 2.797025 7.017844 4.409611 3.507373 0.000000 36 H 7.756335 9.310314 8.046218 5.279232 5.197181 37 H 9.072884 9.301257 9.026187 5.700350 6.817863 38 H 10.971877 10.242530 10.818341 7.063408 8.931860 39 H 9.411345 8.364091 9.786817 4.994544 8.045865 40 H 7.099391 7.196651 7.761569 2.741936 5.591221 41 H 3.357700 5.078567 4.931281 3.150426 4.414838 42 H 3.376614 7.024962 5.155104 6.903202 5.941831 43 H 2.128704 7.013668 3.759013 6.533451 4.522017 44 H 2.962227 5.150014 2.559367 3.528061 2.456503 45 H 4.131972 4.665055 3.718577 2.379843 3.252111 46 H 4.351662 7.432431 6.365637 2.576287 3.053653 47 H 4.501212 8.585659 6.689823 3.866928 2.513065 48 H 3.200019 7.616000 5.753005 3.671872 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279466 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187351 8.843089 10.147192 7.398552 5.472333 42 H 10.990462 12.196748 13.897882 11.612027 9.505198 43 H 9.597249 11.068636 13.046753 11.520519 9.212915 44 H 5.528260 6.684886 8.665985 8.017174 5.814921 45 H 4.821020 5.454526 7.177340 6.353660 4.313650 46 H 5.806216 6.818427 8.372647 6.278767 3.955122 47 H 5.431117 6.955494 8.830811 7.476292 5.102227 48 H 6.719069 8.079680 9.865100 7.988542 5.618511 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182285 6.118871 1.768567 0.000000 46 H 3.380578 6.440115 6.187556 4.648968 4.321503 47 H 4.729872 6.819840 6.074912 4.773851 4.900836 48 H 3.322966 5.107478 4.707066 4.427742 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246172014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847901279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000000 -0.000016 0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2777 1540. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 0.000001174 -0.000000266 2 9 0.000001241 0.000001524 0.000000530 3 9 0.000000532 0.000000452 0.000000247 4 8 0.000000015 -0.000000137 0.000000036 5 7 0.000001032 -0.000000177 0.000000770 6 7 0.000001252 -0.000000964 0.000000597 7 7 0.000002100 -0.000000675 0.000001049 8 7 -0.000000614 0.000000051 -0.000000316 9 7 -0.000002307 -0.000003072 -0.000000965 10 6 0.000001683 -0.000000841 0.000001120 11 6 0.000001847 -0.000000089 0.000001002 12 6 0.000000845 0.000000193 0.000000401 13 6 0.000000241 0.000000520 0.000000156 14 6 0.000000049 0.000001017 -0.000000121 15 6 -0.000000608 0.000001178 -0.000000404 16 6 -0.000000455 0.000000764 -0.000000241 17 6 -0.000000570 0.000000533 -0.000000357 18 6 -0.000000755 -0.000000048 -0.000000393 19 6 -0.000002110 -0.000002578 -0.000000903 20 6 -0.000001112 -0.000000664 -0.000000538 21 6 -0.000001169 -0.000000888 -0.000000583 22 6 -0.000001530 -0.000001476 -0.000000701 23 6 -0.000001700 -0.000001924 -0.000000716 24 6 -0.000001722 -0.000001679 -0.000000791 25 6 -0.000001312 -0.000001139 -0.000000584 26 6 0.000000630 0.000000698 0.000000211 27 6 0.000000417 0.000000424 0.000000278 28 6 0.000000698 0.000000772 0.000000224 29 6 0.000001157 0.000001249 0.000000510 30 6 0.000001294 0.000001513 0.000000653 31 6 0.000001072 0.000001285 0.000000377 32 1 0.000001743 -0.000001588 0.000001076 33 1 0.000002067 0.000000510 0.000001045 34 1 -0.000000278 -0.000000311 -0.000000159 35 1 0.000000237 0.000001416 0.000000011 36 1 -0.000000731 0.000000519 -0.000000439 37 1 -0.000001012 -0.000000554 -0.000000484 38 1 -0.000001573 -0.000001662 -0.000000681 39 1 -0.000001810 -0.000002054 -0.000000789 40 1 -0.000001268 -0.000000944 -0.000000586 41 1 0.000000122 0.000000030 0.000000088 42 1 0.000001345 0.000001464 0.000000583 43 1 0.000001647 0.000001959 0.000000711 44 1 0.000001088 0.000000619 0.000000512 45 1 0.000000609 -0.000000151 0.000000318 46 1 -0.000000872 0.000000758 -0.000000543 47 1 -0.000000841 0.000001584 -0.000000595 48 1 -0.000000377 0.000001410 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000035 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -3.82D-11 DEPred=-1.37D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.79453935D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 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2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 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0.00000 0.00000 -1.01508 D48 0.07562 0.00000 0.00000 0.00000 0.00000 0.07562 D49 -3.07067 0.00000 0.00000 0.00000 0.00000 -3.07067 D50 2.16634 0.00000 0.00000 0.00000 0.00000 2.16634 D51 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D52 -2.01397 -0.00000 0.00000 0.00000 0.00000 -2.01397 D53 1.12293 -0.00000 0.00000 -0.00000 -0.00000 1.12293 D54 1.01670 0.00000 0.00000 0.00000 0.00000 1.01671 D55 3.11232 0.00000 0.00000 0.00000 0.00000 3.11233 D56 -1.07349 0.00000 0.00000 0.00000 0.00000 -1.07348 D57 -1.10933 -0.00000 0.00000 0.00001 0.00001 -1.10932 D58 0.98629 -0.00000 0.00000 0.00001 0.00001 0.98630 D59 3.08367 0.00000 0.00000 0.00001 0.00001 3.08367 D60 3.09220 -0.00000 0.00000 0.00000 0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 0.00000 0.00000 1.00201 D63 2.29731 -0.00000 0.00000 -0.00005 -0.00005 2.29727 D64 -0.85193 -0.00000 0.00000 -0.00004 -0.00004 -0.85197 D65 -1.84656 -0.00000 0.00000 -0.00005 -0.00005 -1.84661 D66 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-0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.045212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090880 6.694023 2 9 0 -1.723584 11.016830 3.033687 3 9 0 2.311106 9.211235 -0.086296 4 8 0 1.182477 8.320973 4.470143 5 7 0 1.081510 11.278841 4.989415 6 7 0 2.355128 11.067837 5.378271 7 7 0 2.183429 13.004725 4.225256 8 7 0 -0.474353 7.323284 6.509524 9 7 0 3.564405 4.010963 12.041763 10 6 0 2.971817 12.129560 4.897537 11 6 0 1.001202 12.430696 4.301001 12 6 0 0.044762 10.309831 5.235364 13 6 0 0.064245 9.133180 4.230342 14 6 0 -1.252284 8.309440 4.388234 15 6 0 -1.246106 7.079320 3.480137 16 6 0 -1.420538 7.885675 5.816486 17 6 0 -2.169491 7.369039 8.064587 18 6 0 -0.874049 7.026986 7.792593 19 6 0 2.813708 4.524026 11.323196 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191029 6.312011 10.084740 22 6 0 0.701851 5.700224 10.942724 23 6 0 1.886963 5.155096 10.439294 24 6 0 2.162952 5.231814 9.071936 25 6 0 1.260647 5.843272 8.221562 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193202 1.985009 28 6 0 1.305878 9.653690 0.684418 29 6 0 0.399085 10.549137 0.148831 30 6 0 -0.633367 11.001684 0.958246 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028171 12.281097 5.043872 33 1 0 0.073620 12.798901 3.895155 34 1 0 1.028597 7.882531 5.322474 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727596 7.220910 8.972599 37 1 0 -1.093596 6.747544 10.489839 38 1 0 0.493943 5.647135 12.001436 39 1 0 3.079413 4.810835 8.684725 40 1 0 1.467103 5.898024 7.163130 41 1 0 1.944575 8.498221 2.371700 42 1 0 0.505978 10.884628 -0.871754 43 1 0 -1.366781 11.708174 0.598852 44 1 0 -0.910072 10.827572 5.197694 45 1 0 0.190115 9.913135 6.237514 46 1 0 -0.387989 6.452608 3.714442 47 1 0 -2.155281 6.497306 3.620383 48 1 0 -1.183230 7.378012 2.435293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378423 3.429587 5.616916 3.004800 0.000000 6 N 6.182076 4.704845 5.771517 3.121710 1.348271 7 N 7.489318 4.542720 5.744245 4.795770 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514186 9 N 9.329667 12.577378 13.255316 9.032120 10.427005 10 C 7.350218 5.172899 5.813067 4.229626 2.074952 11 C 6.307618 3.321078 5.597246 4.117195 1.344296 12 C 3.965811 2.911061 5.887555 2.415681 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753701 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942410 18 C 2.538971 6.267995 8.774569 4.116112 5.455300 19 C 8.173559 11.465578 12.345000 8.002627 9.420446 20 C 3.976234 7.543417 9.508917 4.793165 6.229250 21 C 4.690852 8.614023 10.868126 6.119325 7.228492 22 C 6.061820 9.833713 11.685726 6.999544 8.167435 23 C 6.750436 10.111331 11.288057 6.793367 8.237123 24 C 6.282526 9.221281 9.986539 5.628563 7.375841 25 C 4.970171 7.911093 9.025916 4.496471 6.326475 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820051 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355983 32 H 8.263855 6.222692 6.220209 4.910166 3.112924 33 H 6.232671 2.673545 5.807723 4.648873 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063902 6.844110 37 H 4.413467 8.614981 11.380528 6.625173 7.451067 38 H 6.757564 10.685110 12.732563 8.021462 9.012757 39 H 7.105231 9.670438 9.842998 5.803630 7.712459 40 H 4.909897 7.309922 8.015229 3.633713 5.816091 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755114 4.498988 2.583733 5.963711 5.902537 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700190 2.319600 6.396021 3.345315 2.052662 45 H 3.616996 3.891644 6.706850 2.577472 2.053652 46 H 4.227998 4.804099 5.416710 2.555041 5.203606 47 H 3.541541 4.577847 6.407300 3.897241 5.934151 48 H 4.647036 3.727070 4.682895 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675362 0.000000 9 N 9.780795 11.995526 7.608462 0.000000 10 C 1.318584 1.356256 6.129835 10.830640 0.000000 11 C 2.202501 1.316399 5.756779 11.720978 2.080831 12 C 2.435732 3.585620 3.288225 9.919208 3.463119 13 C 3.210729 4.413595 2.959811 9.975296 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886751 3.135652 10.288697 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431919 8.090076 2.300827 7.744170 7.689331 18 C 5.708329 7.603120 1.376160 6.844831 7.014863 19 C 8.852903 11.077014 6.466731 1.158931 9.957823 20 C 6.183380 8.269096 2.455416 5.378751 7.478790 21 C 7.159026 9.206738 3.726273 4.819549 8.411572 22 C 7.906184 10.033702 4.865289 3.500815 9.112266 23 C 7.797028 10.015929 5.071484 2.586650 8.973914 24 C 6.909360 9.160178 4.230316 3.503487 8.103010 25 C 6.047998 8.252781 2.851619 4.822716 7.314005 26 C 3.660022 4.168025 4.416995 11.331588 4.287141 27 C 4.040358 4.525590 5.179528 11.554462 4.492820 28 C 5.013281 4.953489 6.521647 12.881405 5.162911 29 C 5.607333 5.082424 7.185223 13.935881 5.627334 30 C 5.335925 4.756034 6.661276 13.759935 5.457789 31 C 4.413732 4.287574 5.338184 12.519265 4.809569 32 H 2.093536 2.144024 6.855711 10.843463 1.077154 33 H 3.225135 2.145373 6.092420 12.481213 3.138842 34 H 3.450938 5.364177 1.995170 8.158934 4.689769 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317932 8.950304 3.339809 7.701480 8.554781 37 H 7.529061 9.441197 4.069133 5.620882 8.761708 38 H 8.758672 10.837780 5.823072 3.479429 9.931117 39 H 7.113881 9.371738 4.865506 3.484927 8.241244 40 H 5.540874 7.723304 2.495559 5.635666 6.799200 41 H 3.976299 4.878657 4.934904 10.782832 4.541112 42 H 6.520409 5.769589 8.253938 14.945239 6.396478 43 H 6.091427 5.237923 7.413483 14.645950 6.122065 44 H 3.279004 3.905814 3.767066 10.645581 4.105402 45 H 2.599792 4.192900 2.687534 8.939283 3.800782 46 H 5.620797 7.057150 2.928826 9.535582 6.701925 47 H 6.657606 7.844538 3.443094 10.479330 7.722729 48 H 5.898805 6.796930 4.135802 11.232156 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059621 4.642808 4.775270 3.903996 4.685484 18 C 6.701334 4.261538 4.243358 3.657514 4.328793 19 C 10.729018 8.843319 8.894516 8.885681 9.193758 20 C 7.539338 5.241592 5.256567 4.914254 5.440692 21 C 8.503608 6.289245 6.503701 6.129124 6.732216 22 C 9.460515 7.365745 7.566227 7.320382 7.834963 23 C 9.560208 7.552873 7.595956 7.511331 7.870746 24 C 8.714091 6.707627 6.562489 6.562978 6.804644 25 C 7.670220 5.508712 5.308928 5.204922 5.503884 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986431 3.631132 2.524537 3.557026 3.573421 28 C 4.569930 4.767814 3.792909 4.697814 4.577777 29 C 4.598187 5.104472 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703224 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639814 7.571113 33 H 1.077356 2.827095 3.681025 4.707059 5.884515 34 H 4.661541 2.620554 1.920117 2.501494 3.035396 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929037 5.585187 5.825818 4.937392 5.690518 37 H 8.659568 6.449438 6.798026 6.300340 7.019207 38 H 10.274761 8.229351 8.528015 8.252152 8.814276 39 H 9.033176 7.165623 6.900393 7.033041 7.137498 40 H 7.147353 5.020296 4.586446 4.572750 4.724553 41 H 4.480682 3.884816 2.719074 3.784436 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040622 43 H 4.453683 5.044310 4.676125 5.091554 5.453682 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306027 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277355 6.743692 27 C 4.831655 7.194106 6.541543 10.561882 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127476 7.909770 12.699391 9.051041 31 C 4.495733 6.774628 6.558645 11.440334 7.717165 32 H 7.043088 8.465462 7.693693 10.053704 7.990197 33 H 5.483048 7.204104 7.028735 11.452398 8.019264 34 H 2.498463 4.243892 3.233189 7.104564 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674279 4.583378 2.142896 41 H 4.854457 7.114039 6.284526 9.832543 6.940990 42 H 7.578769 9.968735 9.584195 13.946314 10.596231 43 H 6.468237 8.672349 8.596873 13.568346 9.808875 44 H 3.049301 4.665475 4.602093 9.545836 5.747081 45 H 2.623369 3.921525 3.446821 7.860655 4.308948 46 H 2.745620 4.789296 4.146985 8.477230 5.020525 47 H 2.700053 4.528915 4.396528 9.376460 5.559678 48 H 3.427317 5.715044 5.377683 10.154583 6.478349 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015268 7.911976 6.700169 27 C 8.711407 9.628428 9.393109 8.173892 7.079446 28 C 10.088290 11.010339 10.757909 9.520400 8.445701 29 C 10.817751 11.836880 11.713372 10.535983 9.383839 30 C 10.270423 11.383237 11.420373 10.341313 9.107813 31 C 8.912947 10.044794 10.136575 9.106842 7.846123 32 H 8.879301 9.442921 9.191042 8.330470 7.694316 33 H 8.969991 10.022681 10.224565 9.403466 8.276933 34 H 5.160736 6.037917 5.861531 4.729855 3.552061 35 H 6.797326 8.060483 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733035 7.457230 6.460450 42 H 11.892830 12.903422 12.754390 11.557545 10.424644 43 H 10.976476 12.139620 12.262300 11.233673 9.970264 44 H 6.692573 7.867234 8.214303 7.467646 6.220856 45 H 5.283419 6.336363 6.570631 5.817285 4.652556 46 H 6.374893 7.348598 7.216827 6.058084 4.837709 47 H 6.758738 7.900330 8.039827 7.068808 5.767771 48 H 7.786839 8.873831 8.856155 7.736157 6.465978 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176493 5.772260 6.334933 6.329231 33 H 3.348068 4.237495 4.660433 4.382044 3.515003 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309209 9.146085 10.504734 11.118302 10.448004 38 H 10.029802 10.650154 12.032731 12.826646 12.324531 39 H 8.139341 8.219550 9.518591 10.628910 10.574016 40 H 5.883835 6.142787 7.490309 8.483743 8.304210 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616557 5.528316 5.915555 5.449094 48 H 2.664475 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774545 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331271 5.207679 0.000000 35 H 2.797024 7.017851 4.409609 3.507371 0.000000 36 H 7.756323 9.310251 8.046194 5.279217 5.197184 37 H 9.072854 9.301143 9.026139 5.700312 6.817858 38 H 10.971862 10.242456 10.818328 7.063383 8.931858 39 H 9.411387 8.364255 9.786928 4.994586 8.045871 40 H 7.099434 7.196801 7.761672 2.742001 5.591227 41 H 3.357700 5.078585 4.931251 3.150422 4.414837 42 H 3.376613 7.024998 5.155074 6.903200 5.941828 43 H 2.128704 7.013697 3.758996 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379854 3.252109 46 H 4.351667 7.432439 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866916 2.513064 48 H 3.200022 7.616011 5.752991 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843050 10.147160 7.398578 5.472368 42 H 10.990455 12.196717 13.897859 11.612054 9.505227 43 H 9.597239 11.068609 13.046739 11.520558 9.212952 44 H 5.528229 6.684842 8.665973 8.017262 5.815010 45 H 4.820975 5.454462 7.177316 6.353766 4.313766 46 H 5.806226 6.818422 8.372626 6.278695 3.955045 47 H 5.431147 6.955518 8.830811 7.476213 5.102143 48 H 6.719085 8.079680 9.865086 7.988486 5.618458 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182288 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321498 47 H 4.729872 6.819838 6.074910 4.773852 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244777723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846506948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 0.000021 -0.000024 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3099 1553. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 0.000001153 -0.000000201 2 9 0.000001245 0.000001527 0.000000505 3 9 0.000000556 0.000000454 0.000000244 4 8 -0.000000125 -0.000000137 -0.000000061 5 7 0.000001539 -0.000000299 0.000000657 6 7 0.000001029 -0.000000824 0.000000789 7 7 0.000002110 -0.000000407 0.000001315 8 7 -0.000000560 0.000000201 -0.000000406 9 7 -0.000002341 -0.000003072 -0.000000969 10 6 0.000001642 -0.000001278 0.000000828 11 6 0.000001828 0.000000043 0.000000983 12 6 0.000000846 0.000000197 0.000000425 13 6 0.000000409 0.000000295 0.000000092 14 6 -0.000000187 0.000000972 -0.000000113 15 6 -0.000000561 0.000001240 -0.000000418 16 6 -0.000000153 0.000000645 -0.000000247 17 6 -0.000000792 0.000000482 -0.000000388 18 6 -0.000000791 0.000000022 -0.000000446 19 6 -0.000002077 -0.000002501 -0.000000909 20 6 -0.000001097 -0.000000699 -0.000000470 21 6 -0.000001239 -0.000000899 -0.000000510 22 6 -0.000001455 -0.000001564 -0.000000668 23 6 -0.000001738 -0.000001948 -0.000000768 24 6 -0.000001555 -0.000001763 -0.000000593 25 6 -0.000001331 -0.000001051 -0.000000667 26 6 0.000000603 0.000000748 0.000000310 27 6 0.000000463 0.000000468 0.000000141 28 6 0.000000765 0.000000638 0.000000420 29 6 0.000001106 0.000001307 0.000000471 30 6 0.000001305 0.000001579 0.000000499 31 6 0.000001019 0.000001237 0.000000539 32 1 0.000001702 -0.000001574 0.000001060 33 1 0.000001930 0.000000502 0.000001019 34 1 -0.000000286 -0.000000260 -0.000000091 35 1 0.000000286 0.000001428 0.000000008 36 1 -0.000000739 0.000000553 -0.000000451 37 1 -0.000001014 -0.000000606 -0.000000507 38 1 -0.000001591 -0.000001676 -0.000000714 39 1 -0.000001839 -0.000002005 -0.000000800 40 1 -0.000001261 -0.000000907 -0.000000620 41 1 0.000000107 0.000000012 0.000000029 42 1 0.000001331 0.000001476 0.000000566 43 1 0.000001659 0.000001962 0.000000705 44 1 0.000001010 0.000000646 0.000000508 45 1 0.000000590 -0.000000101 0.000000367 46 1 -0.000000862 0.000000744 -0.000000527 47 1 -0.000000841 0.000001589 -0.000000601 48 1 -0.000000418 0.000001449 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000048 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.41D-11 DEPred=-2.05D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.80292816D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40209 0.59791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 -0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 -0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 -0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A73 2.07431 0.00000 -0.00000 0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 0.00000 2.13874 A75 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 -0.00000 0.00000 2.09740 A77 2.12196 -0.00000 -0.00000 0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 0.00000 2.07746 A79 2.12292 -0.00000 -0.00000 0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 -0.00000 0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 -0.00001 0.00000 -0.00001 3.13457 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 -0.00000 -0.00000 -0.00000 -0.00000 -3.11531 D5 1.20136 0.00000 -0.00001 0.00000 -0.00001 1.20135 D6 -0.89671 -0.00000 -0.00001 0.00000 -0.00001 -0.89672 D7 -2.97702 -0.00000 -0.00001 0.00000 -0.00001 -2.97703 D8 0.00637 -0.00000 -0.00000 0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 -0.00000 0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 0.00000 -0.00843 D11 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D12 -3.07260 -0.00000 -0.00000 0.00000 -0.00000 -3.07260 D13 0.07971 0.00000 -0.00000 0.00000 -0.00000 0.07971 D14 -1.37887 0.00000 0.00001 0.00000 0.00001 -1.37886 D15 2.76643 0.00000 0.00001 0.00000 0.00001 2.76644 D16 0.71754 0.00000 0.00001 0.00000 0.00001 0.71756 D17 1.67708 0.00000 0.00001 0.00000 0.00001 1.67709 D18 -0.46081 0.00000 0.00001 0.00000 0.00001 -0.46080 D19 -2.50970 0.00000 0.00001 0.00000 0.00001 -2.50968 D20 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D21 3.13090 0.00000 0.00000 -0.00000 0.00000 3.13090 D22 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00231 D23 -3.13556 -0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00631 0.00000 0.00000 -0.00000 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.891980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090850 6.694013 2 9 0 -1.723573 11.016843 3.033700 3 9 0 2.311090 9.211229 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081527 11.278825 4.989413 6 7 0 2.355149 11.067808 5.378250 7 7 0 2.183450 13.004710 4.225260 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564418 4.011009 12.041779 10 6 0 2.971840 12.129530 4.897519 11 6 0 1.001219 12.430689 4.301014 12 6 0 0.044775 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309443 4.388234 15 6 0 -1.246127 7.079328 3.480130 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169505 7.369011 8.064576 18 6 0 -0.874056 7.026977 7.792590 19 6 0 2.813718 4.524063 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191054 6.311978 10.084735 22 6 0 0.701831 5.700202 10.942722 23 6 0 1.886969 5.155120 10.439303 24 6 0 2.162978 5.231872 9.071950 25 6 0 1.260668 5.843318 8.221573 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193195 1.985003 28 6 0 1.305868 9.653689 0.684414 29 6 0 0.399081 10.549145 0.148835 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719156 10.539118 2.255741 32 1 0 4.028197 12.281058 5.043842 33 1 0 0.073634 12.798905 3.895184 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084131 8.959721 4.117377 36 1 0 -2.727614 7.220871 8.972584 37 1 0 -1.093641 6.747474 10.489827 38 1 0 0.493906 5.647086 12.001430 39 1 0 3.079458 4.810929 8.684746 40 1 0 1.467141 5.898096 7.163145 41 1 0 1.944561 8.498207 2.371687 42 1 0 0.505972 10.884641 -0.871750 43 1 0 -1.366774 11.708196 0.598867 44 1 0 -0.910056 10.827568 5.197703 45 1 0 0.190132 9.913121 6.237514 46 1 0 -0.388013 6.452608 3.714426 47 1 0 -2.155305 6.497319 3.620379 48 1 0 -1.183256 7.378026 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378452 3.429583 5.616913 3.004803 0.000000 6 N 6.182108 4.704837 5.771499 3.121707 1.348271 7 N 7.489346 4.542715 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577362 13.255322 9.032116 10.426972 10 C 7.350250 5.172890 5.813054 4.229627 2.074951 11 C 6.307644 3.321075 5.597255 4.117204 1.344296 12 C 3.965837 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991401 5.469759 2.901694 5.033059 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006192 5.942431 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465563 12.345006 8.002624 9.420417 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614027 10.868140 6.119339 7.228509 22 C 6.061819 9.833712 11.685739 6.999555 8.167441 23 C 6.750437 10.111319 11.288062 6.793366 8.237099 24 C 6.282527 9.221260 9.986535 5.628548 7.375791 25 C 4.970173 7.911073 9.025911 4.496454 6.326428 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389520 31 C 5.518318 1.357313 4.053500 3.666056 3.355979 32 H 8.263888 6.222682 6.220188 4.910165 3.112923 33 H 6.232693 2.673547 5.807745 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063910 6.844136 37 H 4.413466 8.614996 11.380549 6.625198 7.451111 38 H 6.757563 10.685115 12.732582 8.021479 9.012777 39 H 7.105233 9.670409 9.842987 5.803603 7.712386 40 H 4.909901 7.309894 8.015214 3.633675 5.816017 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700218 2.319600 6.396021 3.345315 2.052662 45 H 3.617028 3.891644 6.706849 2.577473 2.053653 46 H 4.227984 4.804097 5.416707 2.555040 5.203606 47 H 3.541514 4.577847 6.407301 3.897240 5.934151 48 H 4.647021 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780764 11.995486 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830604 0.000000 11 C 2.202501 1.316399 5.756768 11.720940 2.080831 12 C 2.435732 3.585620 3.288213 9.919181 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431947 8.090097 2.300827 7.744171 7.689358 18 C 5.708337 7.603123 1.376160 6.844832 7.014870 19 C 8.852875 11.076979 6.466732 1.158931 9.957792 20 C 6.183377 8.269087 2.455417 5.378751 7.478786 21 C 7.159055 9.206757 3.726276 4.819548 8.411600 22 C 7.906200 10.033710 4.865291 3.500815 9.112282 23 C 7.797007 10.015902 5.071484 2.586650 8.973891 24 C 6.909305 9.160122 4.230315 3.503487 8.102952 25 C 6.047947 8.252731 2.851618 4.822716 7.313953 26 C 3.660010 4.168027 4.416993 11.331582 4.287133 27 C 4.040343 4.525595 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881406 5.162897 29 C 5.607317 5.082422 7.185223 13.935878 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287571 5.338181 12.519255 4.809558 32 H 2.093536 2.144024 6.855704 10.843427 1.077154 33 H 3.225135 2.145373 6.092409 12.481174 3.138843 34 H 3.450931 5.364176 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317967 8.950331 3.339809 7.701483 8.554815 37 H 7.529121 9.441246 4.069137 5.620881 8.761768 38 H 8.758707 10.837804 5.823074 3.479428 9.931152 39 H 7.113795 9.371654 4.865504 3.484928 8.241153 40 H 5.540788 7.723226 2.495556 5.635666 6.799114 41 H 3.976286 4.878665 4.934906 10.782836 4.541106 42 H 6.520391 5.769586 8.253938 14.945237 6.396461 43 H 6.091412 5.237915 7.413481 14.645940 6.122050 44 H 3.279005 3.905812 3.767052 10.645551 4.105402 45 H 2.599795 4.192899 2.687520 8.939252 3.800784 46 H 5.620793 7.057152 2.928843 9.535613 6.701922 47 H 6.657603 7.844540 3.443108 10.479358 7.722727 48 H 5.898798 6.796931 4.135813 11.232180 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477734 17 C 7.059638 4.642825 4.775277 3.903996 4.685477 18 C 6.701333 4.261538 4.243359 3.657516 4.328798 19 C 10.728984 8.843294 8.894508 8.885684 9.193780 20 C 7.539327 5.241582 5.256565 4.914256 5.440704 21 C 8.503621 6.289255 6.503711 6.129128 6.732222 22 C 9.460517 7.365746 7.566233 7.320385 7.834974 23 C 9.560180 7.552852 7.595949 7.511334 7.870765 24 C 8.714039 6.707587 6.562471 6.562979 6.804671 25 C 7.670173 5.508672 5.308909 5.204923 5.503910 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767812 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929059 5.585208 5.825826 4.937391 5.690509 37 H 8.659607 6.449470 6.798047 6.300346 7.019205 38 H 10.274776 8.229363 8.528027 8.252157 8.814283 39 H 9.033102 7.165566 6.900365 7.033041 7.137531 40 H 7.147283 5.020236 4.586413 4.572749 4.724588 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051039 31 C 4.495734 6.774634 6.558646 11.440325 7.717162 32 H 7.043093 8.465492 7.693703 10.053674 7.990196 33 H 5.483049 7.204114 7.028730 11.452363 8.019249 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871968 4.619208 2.667281 3.396724 40 H 3.755352 4.025091 2.674280 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568336 9.808872 44 H 3.049302 4.665490 4.602089 9.545809 5.747068 45 H 2.623374 3.921548 3.446823 7.860625 4.308936 46 H 2.745622 4.789292 4.146994 8.477259 5.020543 47 H 2.700052 4.528901 4.396531 9.376487 5.559691 48 H 3.427317 5.715038 5.377688 10.154606 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015264 7.911962 6.700154 27 C 8.711420 9.628438 9.393110 8.173883 7.079437 28 C 10.088302 11.010350 10.757911 9.520392 8.445693 29 C 10.817761 11.836888 11.713371 10.535973 9.383829 30 C 10.270430 11.383241 11.420368 10.341299 9.107800 31 C 8.912954 10.044798 10.136568 9.106825 7.846107 32 H 8.879335 9.442942 9.191020 8.330409 7.694263 33 H 8.969996 10.022675 10.224536 9.403417 8.276889 34 H 5.160749 6.037926 5.861529 4.729840 3.552044 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101420 8.733039 7.457223 6.460442 42 H 11.892840 12.903430 12.754390 11.557536 10.424635 43 H 10.976482 12.139623 12.262292 11.233657 9.970250 44 H 6.692578 7.867230 8.214279 7.467606 6.220818 45 H 5.283431 6.336364 6.570606 5.817237 4.652509 46 H 6.374904 7.348615 7.216854 6.058120 4.837743 47 H 6.758738 7.900338 8.039851 7.068844 5.767805 48 H 7.786845 8.873842 8.856175 7.736184 6.466002 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329213 33 H 3.348083 4.237515 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309229 9.146106 10.504754 11.118321 10.448021 38 H 10.029814 10.650170 12.032746 12.826659 12.324540 39 H 8.139318 8.219532 9.518575 10.628892 10.573993 40 H 5.883809 6.142765 7.490290 8.483724 8.304188 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217542 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310289 8.046207 5.279226 5.197183 37 H 9.072871 9.301211 9.026166 5.700335 6.817861 38 H 10.971871 10.242500 10.818334 7.063398 8.931859 39 H 9.411362 8.364157 9.786861 4.994561 8.045868 40 H 7.099408 7.196712 7.761611 2.741962 5.591223 41 H 3.357700 5.078574 4.931270 3.150424 4.414838 42 H 3.376614 7.024975 5.155093 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365633 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513065 48 H 3.200020 7.616004 5.753000 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279473 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843073 10.147179 7.398563 5.472347 42 H 10.990459 12.196735 13.897873 11.612038 9.505210 43 H 9.597245 11.068625 13.046747 11.520534 9.212930 44 H 5.528247 6.684867 8.665979 8.017209 5.814956 45 H 4.821002 5.454499 7.177329 6.353701 4.313696 46 H 5.806220 6.818425 8.372638 6.278738 3.955091 47 H 5.431130 6.955504 8.830812 7.476261 5.102193 48 H 6.719076 8.079680 9.865094 7.988519 5.618490 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245936502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847665745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3192 2682. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 3333 2866. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 0.000001174 -0.000000259 2 9 0.000001238 0.000001525 0.000000522 3 9 0.000000560 0.000000446 0.000000237 4 8 -0.000000056 -0.000000152 -0.000000018 5 7 0.000001176 -0.000000160 0.000000649 6 7 0.000001215 -0.000000934 0.000000762 7 7 0.000002008 -0.000000562 0.000001149 8 7 -0.000000583 0.000000090 -0.000000314 9 7 -0.000002302 -0.000003102 -0.000000947 10 6 0.000001705 -0.000001039 0.000000987 11 6 0.000001846 -0.000000013 0.000000973 12 6 0.000000789 0.000000156 0.000000426 13 6 0.000000331 0.000000481 0.000000135 14 6 -0.000000045 0.000000977 -0.000000103 15 6 -0.000000573 0.000001193 -0.000000431 16 6 -0.000000371 0.000000757 -0.000000268 17 6 -0.000000572 0.000000503 -0.000000394 18 6 -0.000000798 -0.000000042 -0.000000331 19 6 -0.000002072 -0.000002547 -0.000000883 20 6 -0.000001106 -0.000000660 -0.000000588 21 6 -0.000001184 -0.000000885 -0.000000570 22 6 -0.000001514 -0.000001496 -0.000000656 23 6 -0.000001755 -0.000001914 -0.000000762 24 6 -0.000001665 -0.000001710 -0.000000769 25 6 -0.000001342 -0.000001106 -0.000000585 26 6 0.000000583 0.000000738 0.000000254 27 6 0.000000422 0.000000458 0.000000225 28 6 0.000000679 0.000000757 0.000000296 29 6 0.000001133 0.000001264 0.000000510 30 6 0.000001317 0.000001520 0.000000596 31 6 0.000001105 0.000001227 0.000000427 32 1 0.000001737 -0.000001582 0.000001075 33 1 0.000002058 0.000000479 0.000001052 34 1 -0.000000280 -0.000000286 -0.000000126 35 1 0.000000261 0.000001417 0.000000013 36 1 -0.000000738 0.000000536 -0.000000444 37 1 -0.000001018 -0.000000564 -0.000000486 38 1 -0.000001574 -0.000001661 -0.000000701 39 1 -0.000001827 -0.000002048 -0.000000791 40 1 -0.000001267 -0.000000941 -0.000000595 41 1 0.000000129 0.000000014 0.000000064 42 1 0.000001336 0.000001463 0.000000590 43 1 0.000001651 0.000001958 0.000000704 44 1 0.000001097 0.000000620 0.000000517 45 1 0.000000603 -0.000000116 0.000000323 46 1 -0.000000875 0.000000756 -0.000000537 47 1 -0.000000847 0.000001582 -0.000000597 48 1 -0.000000396 0.000001425 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.55D-13 DEPred=-2.89D-11 R=-1.57D-02 Trust test=-1.57D-02 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-9.63189479D-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= 1.67554882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.298279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090878 6.694022 2 9 0 -1.723583 11.016830 3.033688 3 9 0 2.311106 9.211236 -0.086297 4 8 0 1.182477 8.320971 4.470142 5 7 0 1.081510 11.278840 4.989415 6 7 0 2.355129 11.067836 5.378269 7 7 0 2.183428 13.004725 4.225257 8 7 0 -0.474352 7.323284 6.509524 9 7 0 3.564405 4.010964 12.041764 10 6 0 2.971817 12.129559 4.897535 11 6 0 1.001202 12.430696 4.301003 12 6 0 0.044762 10.309830 5.235365 13 6 0 0.064245 9.133179 4.230342 14 6 0 -1.252284 8.309440 4.388234 15 6 0 -1.246106 7.079320 3.480136 16 6 0 -1.420538 7.885674 5.816486 17 6 0 -2.169491 7.369038 8.064586 18 6 0 -0.874049 7.026985 7.792593 19 6 0 2.813708 4.524028 11.323196 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191028 6.312014 10.084740 22 6 0 0.701852 5.700226 10.942724 23 6 0 1.886963 5.155097 10.439295 24 6 0 2.162951 5.231813 9.071936 25 6 0 1.260646 5.843271 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193202 1.985009 28 6 0 1.305879 9.653691 0.684418 29 6 0 0.399085 10.549138 0.148832 30 6 0 -0.633367 11.001685 0.958247 31 6 0 -0.719159 10.539110 2.255734 32 1 0 4.028171 12.281096 5.043870 33 1 0 0.073619 12.798902 3.895158 34 1 0 1.028597 7.882530 5.322473 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727596 7.220908 8.972598 37 1 0 -1.093594 6.747548 10.489839 38 1 0 0.493944 5.647139 12.001437 39 1 0 3.079412 4.810833 8.684725 40 1 0 1.467102 5.898021 7.163130 41 1 0 1.944575 8.498221 2.371699 42 1 0 0.505978 10.884630 -0.871753 43 1 0 -1.366781 11.708175 0.598853 44 1 0 -0.910072 10.827570 5.197694 45 1 0 0.190116 9.913134 6.237514 46 1 0 -0.387989 6.452607 3.714440 47 1 0 -2.155282 6.497306 3.620382 48 1 0 -1.183230 7.378013 2.435293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378423 3.429587 5.616916 3.004801 0.000000 6 N 6.182077 4.704844 5.771515 3.121710 1.348271 7 N 7.489318 4.542720 5.744245 4.795771 2.185598 8 N 2.551627 5.223438 7.404593 2.810612 4.514185 9 N 9.329667 12.577377 13.255317 9.032120 10.427004 10 C 7.350219 5.172898 5.813065 4.229627 2.074952 11 C 6.307618 3.321078 5.597247 4.117197 1.344296 12 C 3.965811 2.911061 5.887555 2.415682 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942410 18 C 2.538971 6.267994 8.774570 4.116112 5.455299 19 C 8.173559 11.465577 12.345002 8.002627 9.420445 20 C 3.976234 7.543416 9.508918 4.793165 6.229249 21 C 4.690852 8.614022 10.868126 6.119325 7.228490 22 C 6.061820 9.833711 11.685726 6.999544 8.167433 23 C 6.750436 10.111330 11.288058 6.793368 8.237122 24 C 6.282525 9.221281 9.986540 5.628564 7.375841 25 C 4.970171 7.911093 9.025917 4.496472 6.326475 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942612 30 C 6.820050 2.344409 3.600930 4.776706 4.389525 31 C 5.518308 1.357313 4.053500 3.666056 3.355983 32 H 8.263856 6.222691 6.220206 4.910166 3.112924 33 H 6.232671 2.673545 5.807726 4.648875 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063903 6.844111 37 H 4.413467 8.614979 11.380527 6.625173 7.451064 38 H 6.757564 10.685108 12.732563 8.021462 9.012754 39 H 7.105231 9.670439 9.843001 5.803631 7.712460 40 H 4.909897 7.309923 8.015231 3.633714 5.816092 41 H 6.505835 4.498556 2.585435 2.239571 3.915247 42 H 8.755114 4.498987 2.583733 5.963711 5.902536 43 H 7.251833 2.556107 4.497887 5.740971 5.045343 44 H 3.700190 2.319600 6.396021 3.345315 2.052662 45 H 3.616997 3.891644 6.706850 2.577472 2.053652 46 H 4.227998 4.804099 5.416711 2.555041 5.203606 47 H 3.541541 4.577846 6.407301 3.897240 5.934151 48 H 4.647035 3.727070 4.682895 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675362 0.000000 9 N 9.780795 11.995524 7.608462 0.000000 10 C 1.318584 1.356256 6.129835 10.830639 0.000000 11 C 2.202501 1.316399 5.756778 11.720976 2.080831 12 C 2.435732 3.585620 3.288224 9.919207 3.463119 13 C 3.210729 4.413596 2.959811 9.975295 4.228169 14 C 4.647833 5.820343 2.465269 10.012687 5.718018 15 C 5.699128 6.886751 3.135652 10.288698 6.730885 16 C 4.957202 6.459510 1.300712 8.866630 6.176391 17 C 6.431920 8.090076 2.300827 7.744170 7.689332 18 C 5.708330 7.603120 1.376160 6.844831 7.014863 19 C 8.852902 11.077013 6.466731 1.158931 9.957822 20 C 6.183380 8.269095 2.455416 5.378751 7.478790 21 C 7.159025 9.206735 3.726273 4.819549 8.411571 22 C 7.906182 10.033700 4.865289 3.500815 9.112265 23 C 7.797028 10.015928 5.071484 2.586650 8.973914 24 C 6.909361 9.160179 4.230316 3.503487 8.103011 25 C 6.047999 8.252782 2.851620 4.822716 7.314006 26 C 3.660020 4.168025 4.416995 11.331588 4.287140 27 C 4.040356 4.525591 5.179528 11.554463 4.492819 28 C 5.013279 4.953490 6.521647 12.881406 5.162909 29 C 5.607332 5.082424 7.185223 13.935882 5.627332 30 C 5.335923 4.756034 6.661276 13.759935 5.457787 31 C 4.413731 4.287574 5.338183 12.519265 4.809568 32 H 2.093536 2.144024 6.855711 10.843463 1.077154 33 H 3.225135 2.145373 6.092419 12.481211 3.138842 34 H 3.450938 5.364177 1.995170 8.158934 4.689769 35 H 5.073566 5.880972 3.315369 10.917510 6.018238 36 H 7.317933 8.950304 3.339809 7.701480 8.554782 37 H 7.529059 9.441194 4.069133 5.620882 8.761705 38 H 8.758671 10.837776 5.823072 3.479429 9.931114 39 H 7.113882 9.371740 4.865506 3.484928 8.241246 40 H 5.540876 7.723306 2.495559 5.635666 6.799202 41 H 3.976297 4.878658 4.934905 10.782833 4.541111 42 H 6.520407 5.769589 8.253938 14.945239 6.396476 43 H 6.091425 5.237922 7.413483 14.645950 6.122063 44 H 3.279004 3.905813 3.767064 10.645579 4.105402 45 H 2.599792 4.192900 2.687533 8.939281 3.800782 46 H 5.620797 7.057150 2.928827 9.535584 6.701925 47 H 6.657606 7.844539 3.443095 10.479331 7.722729 48 H 5.898804 6.796930 4.135803 11.232157 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861864 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059620 4.642808 4.775270 3.903996 4.685484 18 C 6.701333 4.261537 4.243358 3.657515 4.328794 19 C 10.729016 8.843317 8.894515 8.885682 9.193759 20 C 7.539337 5.241591 5.256566 4.914254 5.440693 21 C 8.503606 6.289243 6.503701 6.129124 6.732217 22 C 9.460513 7.365743 7.566227 7.320382 7.834964 23 C 9.560207 7.552871 7.595955 7.511331 7.870747 24 C 8.714091 6.707627 6.562489 6.562979 6.804645 25 C 7.670220 5.508711 5.308928 5.204922 5.503885 26 C 3.274622 2.526942 1.516902 2.515738 3.005707 27 C 3.986432 3.631132 2.524537 3.557026 3.573422 28 C 4.569931 4.767813 3.792909 4.697814 4.577778 29 C 4.598188 5.104472 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703224 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501495 3.035396 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929037 5.585188 5.825818 4.937392 5.690518 37 H 8.659564 6.449435 6.798025 6.300339 7.019208 38 H 10.274757 8.229348 8.528014 8.252152 8.814277 39 H 9.033177 7.165623 6.900394 7.033042 7.137499 40 H 7.147355 5.020297 4.586447 4.572750 4.724554 41 H 4.480684 3.884816 2.719074 3.784437 3.663654 42 H 5.421529 6.151423 5.412401 6.114782 6.040622 43 H 4.453683 5.044310 4.676125 5.091554 5.453682 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306027 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277355 6.743692 27 C 4.831656 7.194106 6.541543 10.561882 7.379016 28 C 6.074319 8.471405 7.885291 11.906746 8.755036 29 C 6.521301 8.908972 8.511963 12.922801 9.527377 30 C 5.825088 8.127475 7.909769 12.699391 9.051041 31 C 4.495732 6.774628 6.558645 11.440334 7.717164 32 H 7.043089 8.465463 7.693694 10.053705 7.990197 33 H 5.483047 7.204102 7.028733 11.452396 8.019262 34 H 2.498464 4.243893 3.233189 7.104564 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114040 6.284526 9.832544 6.940991 42 H 7.578769 9.968735 9.584195 13.946314 10.596231 43 H 6.468237 8.672348 8.596872 13.568345 9.808875 44 H 3.049300 4.665475 4.602091 9.545834 5.747079 45 H 2.623369 3.921526 3.446821 7.860653 4.308947 46 H 2.745620 4.789296 4.146986 8.477231 5.020527 47 H 2.700053 4.528915 4.396529 9.376462 5.559679 48 H 3.427317 5.715044 5.377684 10.154584 6.478350 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015268 7.911977 6.700170 27 C 8.711407 9.628428 9.393109 8.173893 7.079448 28 C 10.088290 11.010339 10.757910 9.520401 8.445703 29 C 10.817751 11.836880 11.713372 10.535984 9.383840 30 C 10.270422 11.383236 11.420373 10.341314 9.107814 31 C 8.912946 10.044793 10.136575 9.106842 7.846123 32 H 8.879300 9.442920 9.191042 8.330472 7.694318 33 H 8.969988 10.022677 10.224563 9.403466 8.276932 34 H 5.160736 6.037916 5.861531 4.729856 3.552062 35 H 6.797325 8.060482 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733036 7.457231 6.460451 42 H 11.892829 12.903422 12.754391 11.557546 10.424645 43 H 10.976475 12.139619 12.262299 11.233673 9.970264 44 H 6.692570 7.867231 8.214301 7.467645 6.220855 45 H 5.283417 6.336361 6.570630 5.817284 4.652555 46 H 6.374895 7.348600 7.216828 6.058085 4.837710 47 H 6.758739 7.900332 8.039829 7.068809 5.767772 48 H 7.786839 8.873832 8.856156 7.736158 6.465979 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176870 5.176491 5.772257 6.334930 6.329229 33 H 3.348070 4.237498 4.660436 4.382046 3.515005 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262800 9.533167 9.935396 9.105487 37 H 8.309208 9.146084 10.504733 11.118301 10.448002 38 H 10.029801 10.650154 12.032730 12.826645 12.324529 39 H 8.139342 8.219552 9.518592 10.628912 10.574017 40 H 5.883837 6.142789 7.490311 8.483745 8.304211 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487679 5.324558 47 H 3.997925 4.616557 5.528316 5.915555 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774544 0.000000 33 H 2.902217 4.150439 0.000000 34 H 4.417800 5.331271 5.207679 0.000000 35 H 2.797024 7.017850 4.409609 3.507371 0.000000 36 H 7.756323 9.310252 8.046192 5.279218 5.197184 37 H 9.072852 9.301141 9.026134 5.700312 6.817858 38 H 10.971860 10.242455 10.818324 7.063383 8.931858 39 H 9.411388 8.364257 9.786929 4.994587 8.045872 40 H 7.099435 7.196804 7.761674 2.742003 5.591227 41 H 3.357700 5.078584 4.931253 3.150422 4.414838 42 H 3.376613 7.024995 5.155077 6.903200 5.941828 43 H 2.128704 7.013695 3.758997 6.533451 4.522014 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665051 3.718583 2.379853 3.252110 46 H 4.351667 7.432439 6.365626 2.576270 3.053654 47 H 4.501211 8.585665 6.689814 3.866917 2.513064 48 H 3.200022 7.616010 5.752992 3.671857 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187343 8.843050 10.147160 7.398580 5.472370 42 H 10.990455 12.196715 13.897859 11.612056 9.505229 43 H 9.597238 11.068607 13.046738 11.520559 9.212953 44 H 5.528228 6.684838 8.665970 8.017262 5.815010 45 H 4.820976 5.454459 7.177313 6.353766 4.313767 46 H 5.806226 6.818423 8.372628 6.278696 3.955046 47 H 5.431147 6.955519 8.830813 7.476214 5.102143 48 H 6.719085 8.079681 9.865087 7.988488 5.618459 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321499 47 H 4.729873 6.819838 6.074910 4.773851 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244985220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846714445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000003 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3001 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3096 1663. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001164 -0.000000200 2 9 0.000001237 0.000001531 0.000000517 3 9 0.000000539 0.000000459 0.000000255 4 8 -0.000000091 -0.000000139 -0.000000047 5 7 0.000001510 -0.000000307 0.000000713 6 7 0.000001047 -0.000000826 0.000000715 7 7 0.000002162 -0.000000428 0.000001287 8 7 -0.000000572 0.000000183 -0.000000380 9 7 -0.000002358 -0.000003056 -0.000000990 10 6 0.000001614 -0.000001229 0.000000887 11 6 0.000001824 0.000000003 0.000000973 12 6 0.000000846 0.000000213 0.000000434 13 6 0.000000383 0.000000307 0.000000117 14 6 -0.000000144 0.000000971 -0.000000125 15 6 -0.000000555 0.000001231 -0.000000412 16 6 -0.000000153 0.000000631 -0.000000194 17 6 -0.000000762 0.000000489 -0.000000387 18 6 -0.000000776 0.000000021 -0.000000497 19 6 -0.000002049 -0.000002538 -0.000000875 20 6 -0.000001098 -0.000000699 -0.000000455 21 6 -0.000001231 -0.000000895 -0.000000530 22 6 -0.000001478 -0.000001542 -0.000000685 23 6 -0.000001732 -0.000001939 -0.000000769 24 6 -0.000001578 -0.000001750 -0.000000618 25 6 -0.000001333 -0.000001060 -0.000000668 26 6 0.000000635 0.000000718 0.000000306 27 6 0.000000484 0.000000450 0.000000139 28 6 0.000000766 0.000000641 0.000000405 29 6 0.000001126 0.000001294 0.000000467 30 6 0.000001303 0.000001581 0.000000494 31 6 0.000000984 0.000001275 0.000000526 32 1 0.000001704 -0.000001573 0.000001059 33 1 0.000001922 0.000000515 0.000001005 34 1 -0.000000293 -0.000000262 -0.000000105 35 1 0.000000264 0.000001445 -0.000000002 36 1 -0.000000741 0.000000552 -0.000000447 37 1 -0.000001010 -0.000000605 -0.000000506 38 1 -0.000001589 -0.000001677 -0.000000701 39 1 -0.000001831 -0.000002012 -0.000000800 40 1 -0.000001262 -0.000000912 -0.000000606 41 1 0.000000100 0.000000022 0.000000034 42 1 0.000001331 0.000001476 0.000000566 43 1 0.000001654 0.000001963 0.000000708 44 1 0.000001006 0.000000645 0.000000504 45 1 0.000000591 -0.000000115 0.000000358 46 1 -0.000000867 0.000000752 -0.000000528 47 1 -0.000000849 0.000001583 -0.000000598 48 1 -0.000000413 0.000001447 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003056 RMS 0.000001037 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 0.000000041 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -4.55D-12 DEPred=-7.30D-12 R= 6.23D-01 Trust test= 6.23D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.85732629D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 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D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.984061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900811 8.090819 6.694002 2 9 0 -1.723563 11.016856 3.033714 3 9 0 2.311073 9.211224 -0.086317 4 8 0 1.182463 8.320936 4.470122 5 7 0 1.081546 11.278809 4.989412 6 7 0 2.355171 11.067776 5.378229 7 7 0 2.183471 13.004694 4.225265 8 7 0 -0.474357 7.323295 6.509527 9 7 0 3.564432 4.011058 12.041795 10 6 0 2.971863 12.129499 4.897502 11 6 0 1.001237 12.430682 4.301028 12 6 0 0.044789 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309446 4.388234 15 6 0 -1.246149 7.079337 3.480123 16 6 0 -1.420548 7.885668 5.816483 17 6 0 -2.169519 7.368981 8.064566 18 6 0 -0.874063 7.026968 7.792587 19 6 0 2.813728 4.524101 11.323221 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191078 6.311945 10.084730 22 6 0 0.701811 5.700180 10.942720 23 6 0 1.886974 5.155145 10.439311 24 6 0 2.163004 5.231931 9.071965 25 6 0 1.260689 5.843365 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193189 1.984996 28 6 0 1.305858 9.653688 0.684410 29 6 0 0.399076 10.549155 0.148838 30 6 0 -0.633362 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255749 32 1 0 4.028224 12.281017 5.043812 33 1 0 0.073649 12.798910 3.895215 34 1 0 1.028590 7.882508 5.322460 35 1 0 -2.084134 8.959732 4.117384 36 1 0 -2.727632 7.220830 8.972569 37 1 0 -1.093686 6.747403 10.489815 38 1 0 0.493869 5.647038 12.001423 39 1 0 3.079504 4.811023 8.684768 40 1 0 1.467179 5.898169 7.163161 41 1 0 1.944548 8.498192 2.371674 42 1 0 0.505966 10.884655 -0.871745 43 1 0 -1.366767 11.708218 0.598883 44 1 0 -0.910039 10.827564 5.197713 45 1 0 0.190148 9.913106 6.237514 46 1 0 -0.388037 6.452609 3.714409 47 1 0 -2.155330 6.497333 3.620374 48 1 0 -1.183283 7.378040 2.435282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378482 3.429579 5.616909 3.004805 0.000000 6 N 6.182141 4.704829 5.771481 3.121703 1.348271 7 N 7.489376 4.542709 5.744253 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329668 12.577346 13.255329 9.032113 10.426938 10 C 7.350282 5.172882 5.813039 4.229628 2.074951 11 C 6.307671 3.321073 5.597265 4.117213 1.344296 12 C 3.965865 2.911059 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753668 3.991399 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942453 18 C 2.538971 6.267993 8.774577 4.116119 5.455304 19 C 8.173561 11.465548 12.345012 8.002621 9.420385 20 C 3.976234 7.543405 9.508927 4.793168 6.229232 21 C 4.690851 8.614031 10.868154 6.119353 7.228525 22 C 6.061819 9.833711 11.685753 6.999566 8.167446 23 C 6.750438 10.111306 11.288068 6.793364 8.237073 24 C 6.282529 9.221239 9.986532 5.628532 7.375739 25 C 4.970175 7.911054 9.025907 4.496437 6.326380 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820066 2.344410 3.600930 4.776706 4.389514 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263922 6.222672 6.220166 4.910164 3.112923 33 H 6.232715 2.673550 5.807767 4.648896 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839177 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119548 10.555266 6.063919 6.844163 37 H 4.413464 8.615011 11.380570 6.625222 7.451155 38 H 6.757562 10.685119 12.732601 8.021496 9.012797 39 H 7.105235 9.670379 9.842977 5.803576 7.712311 40 H 4.909904 7.309865 8.015199 3.633638 5.815942 41 H 6.505841 4.498556 2.585435 2.239571 3.915246 42 H 8.755122 4.498988 2.583734 5.963711 5.902526 43 H 7.251850 2.556108 4.497887 5.740971 5.045331 44 H 3.700247 2.319600 6.396021 3.345315 2.052662 45 H 3.617062 3.891644 6.706848 2.577474 2.053653 46 H 4.227970 4.804095 5.416703 2.555038 5.203605 47 H 3.541486 4.577847 6.407302 3.897239 5.934150 48 H 4.647004 3.727064 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780731 11.995444 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830566 0.000000 11 C 2.202501 1.316399 5.756757 11.720900 2.080831 12 C 2.435731 3.585620 3.288201 9.919153 3.463119 13 C 3.210719 4.413602 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288744 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431976 8.090118 2.300827 7.744172 7.689385 18 C 5.708345 7.603125 1.376160 6.844832 7.014877 19 C 8.852846 11.076942 6.466733 1.158931 9.957758 20 C 6.183373 8.269078 2.455417 5.378752 7.478781 21 C 7.159083 9.206775 3.726278 4.819548 8.411627 22 C 7.906216 10.033715 4.865293 3.500814 9.112297 23 C 7.796985 10.015872 5.071485 2.586650 8.973865 24 C 6.909248 9.160064 4.230315 3.503487 8.102891 25 C 6.047895 8.252680 2.851616 4.822717 7.313899 26 C 3.659998 4.168029 4.416991 11.331576 4.287124 27 C 4.040328 4.525599 5.179529 11.554462 4.492800 28 C 5.013247 4.953494 6.521648 12.881407 5.162883 29 C 5.607299 5.082420 7.185223 13.935876 5.627302 30 C 5.335895 4.756025 6.661272 13.759919 5.457760 31 C 4.413708 4.287568 5.338177 12.519245 4.809547 32 H 2.093536 2.144024 6.855696 10.843389 1.077154 33 H 3.225135 2.145374 6.092397 12.481133 3.138843 34 H 3.450922 5.364175 1.995169 8.158926 4.689759 35 H 5.073559 5.880970 3.315367 10.917507 6.018232 36 H 7.318003 8.950358 3.339809 7.701485 8.554850 37 H 7.529180 9.441294 4.069141 5.620880 8.761828 38 H 8.758741 10.837827 5.823076 3.479428 9.931186 39 H 7.113706 9.371568 4.865502 3.484929 8.241060 40 H 5.540700 7.723147 2.495553 5.635666 6.799027 41 H 3.976273 4.878672 4.934908 10.782841 4.541099 42 H 6.520373 5.769584 8.253938 14.945236 6.396444 43 H 6.091398 5.237908 7.413478 14.645929 6.122035 44 H 3.279006 3.905810 3.767038 10.645520 4.105402 45 H 2.599799 4.192898 2.687505 8.939220 3.800785 46 H 5.620787 7.057155 2.928862 9.535646 6.701919 47 H 6.657599 7.844542 3.443122 10.479389 7.722724 48 H 5.898791 6.796933 4.135825 11.232207 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059655 4.642843 4.775285 3.903996 4.685470 18 C 6.701332 4.261538 4.243361 3.657517 4.328804 19 C 10.728948 8.843268 8.894500 8.885687 9.193803 20 C 7.539315 5.241572 5.256562 4.914258 5.440717 21 C 8.503632 6.289265 6.503720 6.129132 6.732228 22 C 9.460517 7.365747 7.566238 7.320389 7.834985 23 C 9.560151 7.552829 7.595943 7.511336 7.870786 24 C 8.713986 6.707545 6.562452 6.562981 6.804699 25 C 7.670125 5.508632 5.308890 5.204924 5.503937 26 C 3.274634 2.526940 1.516902 2.515738 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573420 28 C 4.569947 4.767811 3.792909 4.697815 4.577776 29 C 4.598198 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274277 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707068 5.884530 34 H 4.661540 2.620543 1.920115 2.501500 3.035413 35 H 4.647658 2.757700 2.158324 1.090038 2.155042 36 H 7.929081 5.585229 5.825835 4.937390 5.690499 37 H 8.659645 6.449502 6.798068 6.300351 7.019203 38 H 10.274791 8.229374 8.528038 8.252161 8.814290 39 H 9.033026 7.165508 6.900337 7.033041 7.137566 40 H 7.147211 5.020174 4.586380 4.572748 4.724624 41 H 4.480705 3.884816 2.719075 3.784436 3.663653 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453681 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277343 6.743691 27 C 4.831657 7.194115 6.541549 10.561882 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511967 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774640 6.558646 11.440316 7.717159 32 H 7.043098 8.465522 7.693712 10.053642 7.990194 33 H 5.483051 7.204125 7.028725 11.452325 8.019233 34 H 2.498469 4.243908 3.233198 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596873 13.568326 9.808870 44 H 3.049303 4.665505 4.602086 9.545780 5.747055 45 H 2.623379 3.921572 3.446823 7.860595 4.308924 46 H 2.745624 4.789288 4.147005 8.477291 5.020563 47 H 2.700050 4.528886 4.396535 9.376515 5.559704 48 H 3.427317 5.715031 5.377694 10.154630 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055104 9.015260 7.911947 6.700140 27 C 8.711432 9.628449 9.393111 8.173874 7.079427 28 C 10.088314 11.010361 10.757913 9.520385 8.445685 29 C 10.817771 11.836896 11.713370 10.535963 9.383819 30 C 10.270438 11.383245 11.420363 10.341285 9.107787 31 C 8.912961 10.044801 10.136560 9.106809 7.846091 32 H 8.879368 9.442963 9.190996 8.330347 7.694208 33 H 8.969999 10.022668 10.224504 9.403367 8.276843 34 H 5.160762 6.037935 5.861527 4.729824 3.552026 35 H 6.797326 8.060483 8.379221 7.515487 6.143618 36 H 2.914975 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101434 8.733044 7.457217 6.460435 42 H 11.892850 12.903438 12.754390 11.557527 10.424627 43 H 10.976488 12.139625 12.262284 11.233641 9.970235 44 H 6.692582 7.867225 8.214254 7.467565 6.220779 45 H 5.283442 6.336364 6.570579 5.817188 4.652460 46 H 6.374917 7.348633 7.216883 6.058158 4.837779 47 H 6.758739 7.900346 8.039876 7.068883 5.767842 48 H 7.786853 8.873855 8.856197 7.736212 6.466028 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176849 5.176464 5.772220 6.334890 6.329194 33 H 3.348099 4.237534 4.660476 4.382082 3.515034 34 H 3.182845 3.590534 4.972472 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943881 4.031681 36 H 7.235677 8.262810 9.533175 9.935406 9.105499 37 H 8.309249 9.146127 10.504775 11.118339 10.448038 38 H 10.029826 10.650186 12.032762 12.826672 12.324550 39 H 8.139294 8.219514 9.518559 10.628874 10.573971 40 H 5.883782 6.142743 7.490272 8.483705 8.304165 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799994 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774518 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756337 9.310328 8.046221 5.279235 5.197181 37 H 9.072888 9.301279 9.026193 5.700358 6.817864 38 H 10.971879 10.242543 10.818339 7.063413 8.931859 39 H 9.411336 8.364056 9.786793 4.994535 8.045864 40 H 7.099383 7.196620 7.761548 2.741923 5.591220 41 H 3.357700 5.078562 4.931289 3.150426 4.414838 42 H 3.376614 7.024951 5.155112 6.903202 5.941831 43 H 2.128704 7.013659 3.759018 6.533451 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432429 6.365641 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200018 7.615997 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843096 10.147198 7.398547 5.472326 42 H 10.990464 12.196753 13.897886 11.612021 9.505193 43 H 9.597251 11.068640 13.046754 11.520510 9.212907 44 H 5.528265 6.684893 8.665984 8.017154 5.814902 45 H 4.821029 5.454537 7.177341 6.353635 4.313624 46 H 5.806213 6.818429 8.372653 6.278783 3.955138 47 H 5.431111 6.955491 8.830813 7.476311 5.102246 48 H 6.719066 8.079681 9.865104 7.988555 5.618523 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321504 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322967 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247165021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848894286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000011 -0.000026 0.000029 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2928 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3097 1481. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 0.000001169 -0.000000249 2 9 0.000001221 0.000001534 0.000000543 3 9 0.000000482 0.000000469 0.000000278 4 8 0.000000040 -0.000000144 0.000000048 5 7 0.000001042 -0.000000249 0.000000832 6 7 0.000001257 -0.000000955 0.000000550 7 7 0.000002193 -0.000000716 0.000000998 8 7 -0.000000580 0.000000030 -0.000000309 9 7 -0.000002363 -0.000003028 -0.000001023 10 6 0.000001642 -0.000000781 0.000001175 11 6 0.000001790 -0.000000081 0.000001008 12 6 0.000000871 0.000000226 0.000000401 13 6 0.000000207 0.000000498 0.000000202 14 6 0.000000106 0.000001007 -0.000000131 15 6 -0.000000619 0.000001173 -0.000000400 16 6 -0.000000475 0.000000782 -0.000000156 17 6 -0.000000573 0.000000571 -0.000000378 18 6 -0.000000768 -0.000000041 -0.000000453 19 6 -0.000001917 -0.000002729 -0.000000712 20 6 -0.000001118 -0.000000663 -0.000000522 21 6 -0.000001185 -0.000000882 -0.000000580 22 6 -0.000001643 -0.000001416 -0.000000688 23 6 -0.000001745 -0.000001884 -0.000000747 24 6 -0.000001716 -0.000001651 -0.000000910 25 6 -0.000001302 -0.000001140 -0.000000631 26 6 0.000000683 0.000000639 0.000000214 27 6 0.000000449 0.000000408 0.000000252 28 6 0.000000707 0.000000787 0.000000183 29 6 0.000001189 0.000001220 0.000000518 30 6 0.000001314 0.000001516 0.000000614 31 6 0.000001011 0.000001343 0.000000365 32 1 0.000001749 -0.000001594 0.000001075 33 1 0.000002045 0.000000534 0.000001028 34 1 -0.000000296 -0.000000306 -0.000000178 35 1 0.000000221 0.000001428 0.000000005 36 1 -0.000000724 0.000000506 -0.000000442 37 1 -0.000001014 -0.000000560 -0.000000486 38 1 -0.000001569 -0.000001677 -0.000000655 39 1 -0.000001778 -0.000002069 -0.000000791 40 1 -0.000001268 -0.000000946 -0.000000577 41 1 0.000000111 0.000000039 0.000000099 42 1 0.000001344 0.000001461 0.000000596 43 1 0.000001639 0.000001965 0.000000711 44 1 0.000001071 0.000000632 0.000000513 45 1 0.000000609 -0.000000166 0.000000311 46 1 -0.000000868 0.000000759 -0.000000545 47 1 -0.000000842 0.000001582 -0.000000594 48 1 -0.000000367 0.000001404 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000043 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 4.68D-11 DEPred=-2.98D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.29466596D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54917 0.45083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 -0.00000 0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 0.00000 -0.00000 0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24578 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 -0.00000 0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09258 A60 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 0.00000 -0.00000 2.13575 A68 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 -0.00000 0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 0.00000 2.12196 A78 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 -0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 -0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 -0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 -0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00001 -0.00000 0.00000 3.13457 D3 0.00570 -0.00000 -0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 -0.00000 0.00000 -3.11531 D5 1.20134 0.00000 0.00001 0.00000 0.00001 1.20135 D6 -0.89673 0.00000 0.00001 0.00000 0.00001 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3.09220 D61 -1.09537 -0.00000 0.00000 -0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 -0.00000 0.00000 1.00201 D63 2.29732 -0.00000 -0.00002 -0.00000 -0.00003 2.29730 D64 -0.85193 -0.00000 -0.00002 -0.00000 -0.00002 -0.85195 D65 -1.84655 -0.00000 -0.00003 -0.00000 -0.00003 -1.84658 D66 1.28738 -0.00000 -0.00002 -0.00000 -0.00002 1.28736 D67 0.24529 -0.00000 -0.00002 -0.00000 -0.00002 0.24527 D68 -2.90396 -0.00000 -0.00002 -0.00000 -0.00002 -2.90398 D69 -0.01015 0.00000 0.00000 0.00000 0.00000 -0.01015 D70 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14129 D71 3.10880 -0.00000 -0.00000 0.00000 -0.00000 3.10879 D72 -0.02235 -0.00000 -0.00000 0.00000 -0.00000 -0.02235 D73 2.91608 -0.00000 -0.00002 0.00000 -0.00002 2.91607 D74 -0.22538 -0.00000 -0.00002 0.00000 -0.00002 -0.22540 D75 -0.23647 -0.00000 -0.00002 0.00000 -0.00002 -0.23649 D76 2.90525 -0.00000 -0.00002 0.00000 -0.00002 2.90523 D77 3.13365 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D78 -0.02485 -0.00000 -0.00000 0.00000 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D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.604916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090848 6.694013 2 9 0 -1.723573 11.016845 3.033701 3 9 0 2.311088 9.211227 -0.086307 4 8 0 1.182469 8.320954 4.470133 5 7 0 1.081530 11.278824 4.989413 6 7 0 2.355151 11.067805 5.378250 7 7 0 2.183454 13.004707 4.225259 8 7 0 -0.474355 7.323291 6.509527 9 7 0 3.564420 4.011012 12.041779 10 6 0 2.971843 12.129527 4.897518 11 6 0 1.001223 12.430688 4.301013 12 6 0 0.044776 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246130 7.079330 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169506 7.369008 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813719 4.524066 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191058 6.311971 10.084734 22 6 0 0.701828 5.700195 10.942721 23 6 0 1.886969 5.155122 10.439303 24 6 0 2.162982 5.231881 9.071952 25 6 0 1.260672 5.843326 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684414 29 6 0 0.399080 10.549145 0.148834 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719156 10.539119 2.255741 32 1 0 4.028200 12.281053 5.043841 33 1 0 0.073638 12.798906 3.895184 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084132 8.959722 4.117378 36 1 0 -2.727615 7.220868 8.972584 37 1 0 -1.093648 6.747460 10.489826 38 1 0 0.493900 5.647074 12.001428 39 1 0 3.079466 4.810944 8.684749 40 1 0 1.467147 5.898110 7.163148 41 1 0 1.944560 8.498205 2.371686 42 1 0 0.505971 10.884640 -0.871750 43 1 0 -1.366774 11.708197 0.598868 44 1 0 -0.910054 10.827569 5.197703 45 1 0 0.190132 9.913121 6.237514 46 1 0 -0.388015 6.452609 3.714425 47 1 0 -2.155308 6.497321 3.620380 48 1 0 -1.183259 7.378028 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831687 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378455 3.429583 5.616913 3.004803 0.000000 6 N 6.182111 4.704837 5.771500 3.121706 1.348271 7 N 7.489350 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514174 9 N 9.329668 12.577362 13.255322 9.032116 10.426970 10 C 7.350253 5.172891 5.813054 4.229627 2.074951 11 C 6.307647 3.321076 5.597255 4.117204 1.344296 12 C 3.965840 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942434 18 C 2.538971 6.267995 8.774573 4.116115 5.455303 19 C 8.173560 11.465563 12.345006 8.002624 9.420415 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614030 10.868142 6.119341 7.228514 22 C 6.061819 9.833714 11.685741 6.999557 8.167445 23 C 6.750437 10.111318 11.288062 6.793365 8.237097 24 C 6.282528 9.221258 9.986533 5.628545 7.375784 25 C 4.970174 7.911071 9.025909 4.496451 6.326421 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820059 2.344409 3.600930 4.776706 4.389521 31 C 5.518319 1.357313 4.053500 3.666056 3.355979 32 H 8.263890 6.222682 6.220188 4.910164 3.112923 33 H 6.232697 2.673548 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555262 6.063911 6.844140 37 H 4.413466 8.615002 11.380552 6.625202 7.451121 38 H 6.757563 10.685118 12.732584 8.021482 9.012784 39 H 7.105234 9.670405 9.842983 5.803598 7.712375 40 H 4.909901 7.309889 8.015209 3.633669 5.816005 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902532 43 H 7.251843 2.556107 4.497887 5.740971 5.045338 44 H 3.700222 2.319600 6.396021 3.345315 2.052662 45 H 3.617031 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416705 2.555040 5.203605 47 H 3.541512 4.577847 6.407301 3.897240 5.934151 48 H 4.647019 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675352 0.000000 9 N 9.780761 11.995482 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830600 0.000000 11 C 2.202501 1.316399 5.756767 11.720937 2.080831 12 C 2.435731 3.585620 3.288213 9.919180 3.463119 13 C 3.210724 4.413598 2.959806 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288722 6.730882 16 C 4.957206 6.459513 1.300712 8.866631 6.176395 17 C 6.431949 8.090100 2.300827 7.744171 7.689360 18 C 5.708338 7.603123 1.376160 6.844832 7.014870 19 C 8.852872 11.076976 6.466732 1.158931 9.957788 20 C 6.183376 8.269087 2.455417 5.378752 7.478785 21 C 7.159060 9.206762 3.726276 4.819549 8.411605 22 C 7.906204 10.033714 4.865291 3.500815 9.112286 23 C 7.797005 10.015899 5.071484 2.586650 8.973888 24 C 6.909296 9.160113 4.230315 3.503487 8.102942 25 C 6.047939 8.252723 2.851617 4.822717 7.313944 26 C 3.660010 4.168027 4.416993 11.331582 4.287133 27 C 4.040344 4.525594 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881405 5.162897 29 C 5.607317 5.082422 7.185223 13.935878 5.627319 30 C 5.335910 4.756030 6.661274 13.759927 5.457775 31 C 4.413721 4.287571 5.338180 12.519255 4.809558 32 H 2.093536 2.144024 6.855702 10.843422 1.077154 33 H 3.225135 2.145373 6.092409 12.481172 3.138843 34 H 3.450929 5.364175 1.995169 8.158930 4.689763 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317970 8.950335 3.339809 7.701483 8.554818 37 H 7.529131 9.441257 4.069138 5.620881 8.761779 38 H 8.758714 10.837811 5.823075 3.479429 9.931159 39 H 7.113781 9.371640 4.865503 3.484928 8.241138 40 H 5.540773 7.723213 2.495555 5.635666 6.799099 41 H 3.976286 4.878664 4.934906 10.782836 4.541105 42 H 6.520392 5.769587 8.253938 14.945237 6.396462 43 H 6.091413 5.237916 7.413481 14.645939 6.122051 44 H 3.279005 3.905812 3.767052 10.645550 4.105402 45 H 2.599795 4.192899 2.687519 8.939251 3.800784 46 H 5.620792 7.057152 2.928845 9.535616 6.701921 47 H 6.657603 7.844540 3.443109 10.479360 7.722726 48 H 5.898799 6.796931 4.135814 11.232182 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059641 4.642828 4.775278 3.903996 4.685476 18 C 6.701334 4.261539 4.243360 3.657516 4.328798 19 C 10.728981 8.843293 8.894507 8.885684 9.193781 20 C 7.539327 5.241583 5.256565 4.914256 5.440705 21 C 8.503626 6.289260 6.503713 6.129129 6.732222 22 C 9.460521 7.365749 7.566235 7.320386 7.834974 23 C 9.560179 7.552851 7.595949 7.511334 7.870767 24 C 8.714032 6.707582 6.562468 6.562979 6.804673 25 C 7.670166 5.508667 5.308906 5.204922 5.503912 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767812 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707064 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929062 5.585210 5.825827 4.937391 5.690508 37 H 8.659617 6.449478 6.798051 6.300347 7.019204 38 H 10.274783 8.229368 8.528030 8.252158 8.814282 39 H 9.033091 7.165558 6.900361 7.033040 7.137534 40 H 7.147271 5.020227 4.586407 4.572748 4.724592 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676126 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127482 7.909771 12.699384 9.051040 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043093 8.465494 7.693703 10.053670 7.990195 33 H 5.483050 7.204118 7.028732 11.452361 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720557 4.572256 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568336 9.808873 44 H 3.049303 4.665493 4.602091 9.545808 5.747069 45 H 2.623374 3.921551 3.446824 7.860624 4.308937 46 H 2.745622 4.789291 4.146995 8.477261 5.020544 47 H 2.700051 4.528899 4.396531 9.376488 5.559691 48 H 3.427317 5.715037 5.377688 10.154608 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055100 9.015264 7.911959 6.700152 27 C 8.711422 9.628440 9.393109 8.173880 7.079434 28 C 10.088304 11.010352 10.757911 9.520390 8.445691 29 C 10.817764 11.836890 11.713371 10.535971 9.383827 30 C 10.270433 11.383243 11.420368 10.341297 9.107798 31 C 8.912957 10.044800 10.136568 9.106823 7.846104 32 H 8.879340 9.442946 9.191016 8.330399 7.694253 33 H 8.970001 10.022679 10.224534 9.403412 8.276883 34 H 5.160751 6.037928 5.861529 4.729837 3.552041 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296481 9.101422 8.733039 7.457221 6.460440 42 H 11.892842 12.903432 12.754390 11.557533 10.424633 43 H 10.976485 12.139625 12.262292 11.233655 9.970247 44 H 6.692582 7.867233 8.214279 7.467602 6.220814 45 H 5.283436 6.336368 6.570605 5.817232 4.652503 46 H 6.374904 7.348615 7.216856 6.058123 4.837746 47 H 6.758736 7.900337 8.039852 7.068848 5.767809 48 H 7.786845 8.873843 8.856177 7.736186 6.466005 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031680 36 H 7.235671 8.262805 9.533171 9.935402 9.105494 37 H 8.309234 9.146110 10.504758 11.118325 10.448026 38 H 10.029817 10.650173 12.032749 12.826662 12.324544 39 H 8.139313 8.219528 9.518570 10.628888 10.573989 40 H 5.883804 6.142760 7.490285 8.483719 8.304183 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797025 7.017847 4.409611 3.507372 0.000000 36 H 7.756331 9.310292 8.046211 5.279226 5.197182 37 H 9.072876 9.301222 9.026176 5.700339 6.817863 38 H 10.971874 10.242508 10.818341 7.063401 8.931860 39 H 9.411358 8.364140 9.786852 4.994556 8.045867 40 H 7.099403 7.196695 7.761600 2.741955 5.591222 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024976 5.155093 6.903201 5.941830 43 H 2.128704 7.013679 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252110 46 H 4.351664 7.432433 6.365632 2.576280 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200020 7.616004 5.752999 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843077 10.147181 7.398558 5.472342 42 H 10.990460 12.196739 13.897876 11.612034 9.505205 43 H 9.597246 11.068630 13.046750 11.520530 9.212925 44 H 5.528250 6.684876 8.665984 8.017202 5.814949 45 H 4.821005 5.454508 7.177335 6.353693 4.313686 46 H 5.806219 6.818424 8.372638 6.278742 3.955096 47 H 5.431127 6.955500 8.830809 7.476266 5.102200 48 H 6.719075 8.079680 9.865094 7.988523 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187557 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245603072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847332321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000011 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2583 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3562 3313. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001154 -0.000000257 2 9 0.000001264 0.000001522 0.000000510 3 9 0.000000555 0.000000444 0.000000231 4 8 -0.000000046 -0.000000144 -0.000000011 5 7 0.000001226 -0.000000171 0.000000692 6 7 0.000001187 -0.000000951 0.000000675 7 7 0.000002044 -0.000000581 0.000001183 8 7 -0.000000571 0.000000117 -0.000000309 9 7 -0.000002258 -0.000003106 -0.000000905 10 6 0.000001689 -0.000001008 0.000000981 11 6 0.000001837 -0.000000014 0.000000996 12 6 0.000000825 0.000000191 0.000000412 13 6 0.000000311 0.000000425 0.000000109 14 6 -0.000000038 0.000001009 -0.000000113 15 6 -0.000000587 0.000001206 -0.000000406 16 6 -0.000000373 0.000000734 -0.000000273 17 6 -0.000000632 0.000000495 -0.000000397 18 6 -0.000000766 -0.000000037 -0.000000361 19 6 -0.000002351 -0.000002377 -0.000001148 20 6 -0.000001095 -0.000000676 -0.000000542 21 6 -0.000001184 -0.000000916 -0.000000549 22 6 -0.000001358 -0.000001595 -0.000000724 23 6 -0.000001641 -0.000001976 -0.000000692 24 6 -0.000001675 -0.000001708 -0.000000551 25 6 -0.000001299 -0.000001111 -0.000000573 26 6 0.000000595 0.000000747 0.000000236 27 6 0.000000420 0.000000444 0.000000234 28 6 0.000000705 0.000000727 0.000000312 29 6 0.000001124 0.000001282 0.000000500 30 6 0.000001310 0.000001530 0.000000613 31 6 0.000001062 0.000001253 0.000000438 32 1 0.000001730 -0.000001588 0.000001065 33 1 0.000002040 0.000000495 0.000001060 34 1 -0.000000279 -0.000000291 -0.000000122 35 1 0.000000260 0.000001418 0.000000012 36 1 -0.000000736 0.000000527 -0.000000442 37 1 -0.000001035 -0.000000586 -0.000000494 38 1 -0.000001597 -0.000001673 -0.000000732 39 1 -0.000001853 -0.000001995 -0.000000792 40 1 -0.000001261 -0.000000914 -0.000000600 41 1 0.000000117 0.000000013 0.000000061 42 1 0.000001341 0.000001468 0.000000579 43 1 0.000001661 0.000001961 0.000000708 44 1 0.000001065 0.000000625 0.000000512 45 1 0.000000604 -0.000000128 0.000000343 46 1 -0.000000870 0.000000752 -0.000000537 47 1 -0.000000844 0.000001583 -0.000000598 48 1 -0.000000394 0.000001427 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000042 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.14D-11 DEPred=-1.60D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.22501645D-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= 1.67554881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.226205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900820 8.090800 6.693996 2 9 0 -1.723553 11.016868 3.033726 3 9 0 2.311057 9.211214 -0.086327 4 8 0 1.182460 8.320924 4.470115 5 7 0 1.081560 11.278799 4.989409 6 7 0 2.355189 11.067757 5.378209 7 7 0 2.183485 13.004684 4.225262 8 7 0 -0.474359 7.323300 6.509530 9 7 0 3.564440 4.011089 12.041806 10 6 0 2.971881 12.129480 4.897483 11 6 0 1.001249 12.430677 4.301035 12 6 0 0.044801 10.309803 5.235371 13 6 0 0.064245 9.133162 4.230337 14 6 0 -1.252301 8.309450 4.388236 15 6 0 -1.246163 7.079343 3.480120 16 6 0 -1.420551 7.885668 5.816483 17 6 0 -2.169529 7.368961 8.064559 18 6 0 -0.874069 7.026963 7.792586 19 6 0 2.813733 4.524125 11.323230 20 6 0 0.071473 6.388579 8.713490 21 6 0 -0.191101 6.311911 10.084725 22 6 0 0.701791 5.700154 10.942718 23 6 0 1.886977 5.155160 10.439318 24 6 0 2.163026 5.231980 9.071978 25 6 0 1.260708 5.843406 8.221594 26 6 0 0.183182 9.635526 2.803987 27 6 0 1.216679 9.193182 1.984991 28 6 0 1.305849 9.653685 0.684405 29 6 0 0.399071 10.549160 0.148840 30 6 0 -0.633361 11.001722 0.958272 31 6 0 -0.719149 10.539134 2.255755 32 1 0 4.028244 12.280991 5.043781 33 1 0 0.073659 12.798914 3.895236 34 1 0 1.028588 7.882499 5.322455 35 1 0 -2.084134 8.959742 4.117390 36 1 0 -2.727646 7.220803 8.972559 37 1 0 -1.093729 6.747335 10.489805 38 1 0 0.493833 5.646985 12.001417 39 1 0 3.079543 4.811105 8.684787 40 1 0 1.467214 5.898236 7.163175 41 1 0 1.944536 8.498179 2.371664 42 1 0 0.505960 10.884661 -0.871743 43 1 0 -1.366761 11.708235 0.598895 44 1 0 -0.910024 10.827562 5.197722 45 1 0 0.190165 9.913097 6.237515 46 1 0 -0.388055 6.452610 3.714402 47 1 0 -2.155348 6.497344 3.620374 48 1 0 -1.183300 7.378049 2.435280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831709 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655296 4.216188 4.777814 0.000000 5 N 5.378504 3.429572 5.616909 3.004808 0.000000 6 N 6.182167 4.704820 5.771468 3.121701 1.348271 7 N 7.489397 4.542700 5.744257 4.795791 2.185598 8 N 2.551627 5.223423 7.404599 2.810607 4.514158 9 N 9.329669 12.577334 13.255334 9.032110 10.426918 10 C 7.350307 5.172871 5.813030 4.229630 2.074951 11 C 6.307689 3.321066 5.597274 4.117220 1.344296 12 C 3.965885 2.911058 5.887553 2.415683 1.440250 13 C 3.993462 2.859449 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790717 2.436164 3.824310 15 C 3.753655 3.991400 5.469757 2.901693 5.033059 16 C 1.733004 4.199996 7.108104 2.962739 4.296272 17 C 1.712975 6.230201 9.481903 5.006205 5.942471 18 C 2.538971 6.267992 8.774580 4.116122 5.455309 19 C 8.173561 11.465538 12.345018 8.002619 9.420367 20 C 3.976235 7.543401 9.508931 4.793170 6.229229 21 C 4.690850 8.614037 10.868167 6.119367 7.228547 22 C 6.061818 9.833713 11.685766 6.999577 8.167460 23 C 6.750438 10.111297 11.288073 6.793363 8.237059 24 C 6.282530 9.221221 9.986529 5.628518 7.375700 25 C 4.970177 7.911037 9.025902 4.496422 6.326342 26 C 5.198982 2.365698 3.614112 2.345787 2.878106 27 C 6.351675 3.615334 2.342722 2.633979 3.659861 28 C 7.500257 4.068765 1.341734 4.015355 4.606990 29 C 7.731228 3.612043 2.345440 4.924647 4.942598 30 C 6.820071 2.344410 3.600930 4.776706 4.389509 31 C 5.518334 1.357313 4.053500 3.666055 3.355968 32 H 8.263948 6.222660 6.220150 4.910164 3.112923 33 H 6.232729 2.673548 5.807787 4.648905 2.126930 34 H 4.167105 4.757819 5.715342 0.970761 3.413002 35 H 2.839178 2.352895 6.087050 3.347109 4.019958 36 H 2.445146 7.119555 10.555268 6.063926 6.844185 37 H 4.413463 8.615029 11.380590 6.625246 7.451202 38 H 6.757560 10.685127 12.732619 8.021512 9.012824 39 H 7.105237 9.670353 9.842965 5.803552 7.712251 40 H 4.909907 7.309839 8.015184 3.633604 5.815879 41 H 6.505843 4.498556 2.585435 2.239571 3.915248 42 H 8.755125 4.498988 2.583734 5.963711 5.902521 43 H 7.251856 2.556108 4.497887 5.740971 5.045325 44 H 3.700266 2.319600 6.396023 3.345315 2.052661 45 H 3.617089 3.891644 6.706847 2.577473 2.053654 46 H 4.227959 4.804095 5.416700 2.555037 5.203606 47 H 3.541466 4.577849 6.407300 3.897238 5.934150 48 H 4.646993 3.727065 4.682897 3.259813 5.183533 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827751 6.675338 0.000000 9 N 9.780715 11.995422 7.608464 0.000000 10 C 1.318584 1.356256 6.129815 10.830548 0.000000 11 C 2.202501 1.316399 5.756750 11.720877 2.080831 12 C 2.435731 3.585620 3.288192 9.919134 3.463119 13 C 3.210715 4.413603 2.959799 9.975272 4.228163 14 C 4.647825 5.820344 2.465274 10.012694 5.718013 15 C 5.699116 6.886755 3.135685 10.288759 6.730877 16 C 4.957216 6.459520 1.300712 8.866631 6.176404 17 C 6.432001 8.090136 2.300827 7.744172 7.689409 18 C 5.708357 7.603130 1.376160 6.844832 7.014887 19 C 8.852832 11.076923 6.466733 1.158931 9.957744 20 C 6.183377 8.269076 2.455417 5.378752 7.478785 21 C 7.159117 9.206801 3.726280 4.819548 8.411662 22 C 7.906241 10.033733 4.865294 3.500814 9.112323 23 C 7.796976 10.015858 5.071485 2.586649 8.973856 24 C 6.909207 9.160021 4.230314 3.503487 8.102849 25 C 6.047856 8.252641 2.851615 4.822716 7.313860 26 C 3.659988 4.168028 4.416990 11.331571 4.287117 27 C 4.040317 4.525602 5.179529 11.554463 4.492793 28 C 5.013233 4.953495 6.521649 12.881408 5.162872 29 C 5.607285 5.082416 7.185223 13.935874 5.627288 30 C 5.335881 4.756017 6.661271 13.759913 5.457745 31 C 4.413696 4.287561 5.338175 12.519238 4.809535 32 H 2.093536 2.144024 6.855695 10.843374 1.077154 33 H 3.225135 2.145373 6.092389 12.481107 3.138843 34 H 3.450920 5.364178 1.995169 8.158924 4.689759 35 H 5.073557 5.880967 3.315366 10.917506 6.018229 36 H 7.318033 8.950381 3.339809 7.701486 8.554880 37 H 7.529242 9.441348 4.069146 5.620879 8.761892 38 H 8.758783 10.837861 5.823079 3.479428 9.931231 39 H 7.113637 9.371500 4.865499 3.484929 8.240988 40 H 5.540627 7.723081 2.495549 5.635665 6.798956 41 H 3.976265 4.878680 4.934910 10.782844 4.541096 42 H 6.520358 5.769579 8.253939 14.945235 6.396429 43 H 6.091384 5.237897 7.413476 14.645921 6.122019 44 H 3.279007 3.905809 3.767027 10.645498 4.105402 45 H 2.599802 4.192898 2.687496 8.939197 3.800787 46 H 5.620785 7.057158 2.928872 9.535665 6.701918 47 H 6.657597 7.844542 3.443131 10.479407 7.722722 48 H 5.898786 6.796933 4.135832 11.232221 6.775254 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428788 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861872 3.896584 2.549150 1.529011 0.000000 16 C 5.368316 2.891606 2.505338 1.499263 2.477733 17 C 7.059669 4.642856 4.775291 3.903996 4.685463 18 C 6.701334 4.261539 4.243362 3.657518 4.328806 19 C 10.728927 8.843250 8.894494 8.885688 9.193816 20 C 7.539310 5.241566 5.256562 4.914259 5.440724 21 C 8.503651 6.289279 6.503731 6.129135 6.732229 22 C 9.460528 7.365753 7.566245 7.320392 7.834989 23 C 9.560135 7.552815 7.595938 7.511338 7.870798 24 C 8.713946 6.707512 6.562437 6.562981 6.804718 25 C 7.670087 5.508599 5.308874 5.204923 5.503954 26 C 3.274638 2.526940 1.516902 2.515737 3.005704 27 C 3.986458 3.631131 2.524537 3.557025 3.573419 28 C 4.569954 4.767811 3.792909 4.697814 4.577775 29 C 4.598201 5.104469 4.333103 5.071075 5.083685 30 C 3.985966 4.385457 3.832046 4.404096 4.703223 31 C 3.274276 3.084530 2.547438 3.131009 3.707690 32 H 3.120380 4.448607 5.126774 6.639806 7.571100 33 H 1.077356 2.827095 3.681049 4.707069 5.884535 34 H 4.661542 2.620540 1.920114 2.501501 3.035416 35 H 4.647657 2.757700 2.158324 1.090038 2.155042 36 H 7.929098 5.585245 5.825842 4.937390 5.690491 37 H 8.659688 6.449536 6.798089 6.300357 7.019199 38 H 10.274815 8.229391 8.528051 8.252165 8.814291 39 H 9.032965 7.165460 6.900313 7.033039 7.137590 40 H 7.147151 5.020121 4.586350 4.572746 4.724650 41 H 4.480715 3.884817 2.719075 3.784435 3.663651 42 H 5.421541 6.151420 5.412401 6.114783 6.040621 43 H 4.453677 5.044306 4.676125 5.091555 5.453681 44 H 2.650848 1.086822 2.180831 2.667078 4.136700 45 H 3.278112 1.087565 2.157062 2.841166 4.206712 46 H 6.165355 4.168772 2.766970 2.156115 1.088133 47 H 6.755135 4.688680 3.499454 2.165372 1.088582 48 H 5.812258 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712340 3.018709 2.496326 3.709326 1.398252 22 C 5.963144 4.394678 3.763919 2.447066 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934837 3.752699 2.447982 2.416780 25 C 4.140597 3.757460 2.478331 3.711136 1.397661 26 C 3.835244 6.192430 5.727871 10.277340 6.743691 27 C 4.831657 7.194118 6.541552 10.561883 7.379024 28 C 6.074320 8.471416 7.885299 11.906749 8.755044 29 C 6.521303 8.908983 8.511969 12.922795 9.527380 30 C 5.825090 8.127489 7.909773 12.699372 9.051037 31 C 4.495735 6.774645 6.558647 11.440310 7.717158 32 H 7.043104 8.465550 7.693725 10.053630 7.990201 33 H 5.483051 7.204133 7.028723 11.452302 8.019224 34 H 2.498471 4.243914 3.233201 7.104555 3.827137 35 H 2.116812 4.256527 4.325154 9.776907 5.690488 36 H 3.480138 1.076062 2.205824 6.595802 2.931686 37 H 4.821053 2.724993 2.720557 4.572255 2.154460 38 H 6.850545 5.055447 4.635703 2.665087 3.396883 39 H 6.158811 5.871973 4.619209 2.667282 3.396724 40 H 3.755350 4.025099 2.674282 4.583377 2.142896 41 H 4.854459 7.114052 6.284538 9.832555 6.941004 42 H 7.578771 9.968745 9.584201 13.946311 10.596236 43 H 6.468240 8.672362 8.596874 13.568320 9.808868 44 H 3.049302 4.665515 4.602083 9.545759 5.747045 45 H 2.623384 3.921591 3.446827 7.860574 4.308917 46 H 2.745624 4.789282 4.147009 8.477309 5.020572 47 H 2.700049 4.528874 4.396536 9.376532 5.559712 48 H 3.427316 5.715025 5.377696 10.154644 6.478381 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781623 2.405035 1.382451 0.000000 26 C 8.012219 9.055112 9.015257 7.911934 6.700127 27 C 8.711444 9.628460 9.393112 8.173865 7.079418 28 C 10.088326 11.010371 10.757915 9.520378 8.445677 29 C 10.817782 11.836905 11.713369 10.535954 9.383810 30 C 10.270446 11.383252 11.420359 10.341272 9.107775 31 C 8.912970 10.044806 10.136556 9.106794 7.846077 32 H 8.879409 9.442996 9.190990 8.330303 7.694170 33 H 8.970010 10.022672 10.224485 9.403329 8.276808 34 H 5.160775 6.037945 5.861526 4.729811 3.552011 35 H 6.797328 8.060484 8.379220 7.515485 6.143615 36 H 2.914971 4.237326 5.264314 5.280527 4.285807 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138125 1.079769 41 H 8.296507 9.101447 8.733048 7.457211 6.460427 42 H 11.892860 12.903447 12.754390 11.557519 10.424618 43 H 10.976495 12.139630 12.262279 11.233627 9.970223 44 H 6.692590 7.867226 8.214236 7.467531 6.220746 45 H 5.283459 6.336371 6.570562 5.817148 4.652421 46 H 6.374920 7.348640 7.216899 6.058182 4.837802 47 H 6.758734 7.900347 8.039891 7.068910 5.767868 48 H 7.786855 8.873860 8.856209 7.736230 6.466044 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398611 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176839 5.176453 5.772204 6.334871 6.329176 33 H 3.348110 4.237551 4.660493 4.382097 3.515044 34 H 3.182845 3.590535 4.972472 5.854372 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235682 8.262814 9.533178 9.935409 9.105503 37 H 8.309269 9.146148 10.504795 11.118358 10.448056 38 H 10.029839 10.650202 12.032778 12.826686 12.324561 39 H 8.139272 8.219497 9.518544 10.628857 10.573950 40 H 5.883757 6.142722 7.490253 8.483686 8.304144 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185177 5.163149 5.223260 4.252036 45 H 3.444736 4.433505 5.670015 6.125372 5.452861 46 H 3.359483 3.616181 4.721977 5.487670 5.324551 47 H 3.997924 4.616555 5.528316 5.915557 5.449096 48 H 2.664474 3.042592 3.799992 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774504 0.000000 33 H 2.902249 4.150439 0.000000 34 H 4.417799 5.331260 5.207685 0.000000 35 H 2.797025 7.017839 4.409611 3.507374 0.000000 36 H 7.756342 9.310362 8.046231 5.279242 5.197180 37 H 9.072907 9.301351 9.026225 5.700380 6.817868 38 H 10.971890 10.242597 10.818355 7.063428 8.931861 39 H 9.411314 8.363979 9.786737 4.994512 8.045860 40 H 7.099359 7.196546 7.761494 2.741886 5.591216 41 H 3.357700 5.078555 4.931306 3.150428 4.414837 42 H 3.376614 7.024930 5.155127 6.903203 5.941830 43 H 2.128704 7.013640 3.759023 6.533450 4.522017 44 H 2.962228 5.150014 2.559361 3.528055 2.456502 45 H 4.131971 4.665058 3.718572 2.379836 3.252115 46 H 4.351661 7.432427 6.365647 2.576295 3.053653 47 H 4.501212 8.585655 6.689828 3.866935 2.513065 48 H 3.200019 7.615990 5.753016 3.671879 2.478456 36 37 38 39 40 36 H 0.000000 37 H 2.279450 0.000000 38 H 4.693485 2.452772 0.000000 39 H 6.293878 4.941991 4.287730 0.000000 40 H 4.756038 4.283207 4.941576 2.469162 0.000000 41 H 8.187356 8.843118 10.147216 7.398532 5.472305 42 H 10.990466 12.196772 13.897900 11.612005 9.505175 43 H 9.597255 11.068657 13.046764 11.520488 9.212886 44 H 5.528278 6.684919 8.665994 8.017108 5.814854 45 H 4.821052 5.454577 7.177360 6.353579 4.313562 46 H 5.806206 6.818426 8.372656 6.278814 3.955173 47 H 5.431097 6.955474 8.830807 7.476347 5.102286 48 H 6.719059 8.079678 9.865106 7.988577 5.618546 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643398 6.232710 4.704615 0.000000 45 H 4.474887 7.182284 6.118870 1.768567 0.000000 46 H 3.380574 6.440114 6.187555 4.648967 4.321506 47 H 4.729870 6.819840 6.074914 4.773850 4.900839 48 H 3.322965 5.107478 4.707066 4.427742 4.771777 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247931466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7849660723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 -0.000021 0.000025 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1272 226. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 0.000001161 -0.000000254 2 9 0.000001183 0.000001533 0.000000563 3 9 0.000000485 0.000000471 0.000000288 4 8 0.000000032 -0.000000148 0.000000041 5 7 0.000000930 -0.000000252 0.000000829 6 7 0.000001273 -0.000000950 0.000000611 7 7 0.000002184 -0.000000670 0.000000991 8 7 -0.000000562 0.000000031 -0.000000424 9 7 -0.000002386 -0.000003029 -0.000001046 10 6 0.000001667 -0.000000789 0.000001144 11 6 0.000001840 -0.000000115 0.000000986 12 6 0.000000866 0.000000209 0.000000400 13 6 0.000000218 0.000000572 0.000000213 14 6 0.000000090 0.000001007 -0.000000097 15 6 -0.000000618 0.000001154 -0.000000420 16 6 -0.000000536 0.000000799 -0.000000172 17 6 -0.000000607 0.000000593 -0.000000363 18 6 -0.000000830 -0.000000028 -0.000000404 19 6 -0.000001788 -0.000002797 -0.000000597 20 6 -0.000001129 -0.000000650 -0.000000564 21 6 -0.000001182 -0.000000881 -0.000000485 22 6 -0.000001699 -0.000001380 -0.000000645 23 6 -0.000001807 -0.000001864 -0.000000745 24 6 -0.000001700 -0.000001669 -0.000001008 25 6 -0.000001258 -0.000001167 -0.000000662 26 6 0.000000680 0.000000629 0.000000240 27 6 0.000000425 0.000000422 0.000000266 28 6 0.000000705 0.000000806 0.000000144 29 6 0.000001186 0.000001207 0.000000529 30 6 0.000001299 0.000001516 0.000000614 31 6 0.000001094 0.000001304 0.000000354 32 1 0.000001746 -0.000001593 0.000001086 33 1 0.000002045 0.000000530 0.000001022 34 1 -0.000000281 -0.000000303 -0.000000187 35 1 0.000000231 0.000001407 0.000000009 36 1 -0.000000727 0.000000505 -0.000000436 37 1 -0.000001008 -0.000000535 -0.000000492 38 1 -0.000001557 -0.000001664 -0.000000665 39 1 -0.000001771 -0.000002093 -0.000000794 40 1 -0.000001279 -0.000000952 -0.000000597 41 1 0.000000126 0.000000035 0.000000103 42 1 0.000001344 0.000001458 0.000000601 43 1 0.000001633 0.000001967 0.000000704 44 1 0.000001108 0.000000621 0.000000522 45 1 0.000000599 -0.000000155 0.000000285 46 1 -0.000000874 0.000000759 -0.000000545 47 1 -0.000000839 0.000001589 -0.000000594 48 1 -0.000000368 0.000001401 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003029 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000069 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.18D-11 DEPred=-2.23D-11 R=-9.80D-01 Trust test=-9.80D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.06655701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33861 0.66139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 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0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.615902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090834 6.694008 2 9 0 -1.723566 11.016853 3.033709 3 9 0 2.311076 9.211220 -0.086314 4 8 0 1.182467 8.320945 4.470127 5 7 0 1.081540 11.278817 4.989411 6 7 0 2.355164 11.067791 5.378235 7 7 0 2.183464 13.004700 4.225258 8 7 0 -0.474357 7.323294 6.509528 9 7 0 3.564426 4.011036 12.041787 10 6 0 2.971855 12.129513 4.897505 11 6 0 1.001231 12.430685 4.301019 12 6 0 0.044785 10.309816 5.235368 13 6 0 0.064245 9.133170 4.230340 14 6 0 -1.252294 8.309447 4.388236 15 6 0 -1.246140 7.079334 3.480128 16 6 0 -1.420546 7.885672 5.816485 17 6 0 -2.169514 7.368994 8.064571 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813723 4.524084 11.323215 20 6 0 0.071477 6.388578 8.713489 21 6 0 -0.191074 6.311947 10.084731 22 6 0 0.701813 5.700178 10.942720 23 6 0 1.886971 5.155133 10.439308 24 6 0 2.162998 5.231916 9.071961 25 6 0 1.260685 5.843355 8.221581 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216689 9.193189 1.984998 28 6 0 1.305860 9.653685 0.684411 29 6 0 0.399077 10.549149 0.148836 30 6 0 -0.633363 11.001706 0.958261 31 6 0 -0.719153 10.539124 2.255746 32 1 0 4.028215 12.281035 5.043819 33 1 0 0.073644 12.798908 3.895200 34 1 0 1.028591 7.882513 5.322463 35 1 0 -2.084132 8.959729 4.117382 36 1 0 -2.727625 7.220848 8.972576 37 1 0 -1.093678 6.747413 10.489819 38 1 0 0.493874 5.647038 12.001423 39 1 0 3.079493 4.811002 8.684762 40 1 0 1.467172 5.898156 7.163158 41 1 0 1.944552 8.498196 2.371679 42 1 0 0.505967 10.884645 -0.871748 43 1 0 -1.366769 11.708209 0.598877 44 1 0 -0.910044 10.827567 5.197710 45 1 0 0.190144 9.913114 6.237514 46 1 0 -0.388028 6.452609 3.714420 47 1 0 -2.155321 6.497329 3.620379 48 1 0 -1.183271 7.378034 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655287 4.216188 4.777815 0.000000 5 N 5.378471 3.429579 5.616912 3.004804 0.000000 6 N 6.182130 4.704830 5.771490 3.121705 1.348271 7 N 7.489365 4.542708 5.744251 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329668 12.577353 13.255326 9.032114 10.426955 10 C 7.350271 5.172883 5.813047 4.229628 2.074951 11 C 6.307661 3.321071 5.597262 4.117209 1.344296 12 C 3.965855 2.911059 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230194 9.481900 5.006197 5.942447 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173560 11.465555 12.345009 8.002622 9.420401 20 C 3.976234 7.543408 9.508925 4.793168 6.229239 21 C 4.690851 8.614034 10.868151 6.119351 7.228528 22 C 6.061819 9.833715 11.685750 6.999564 8.167453 23 C 6.750438 10.111312 11.288066 6.793365 8.237087 24 C 6.282529 9.221245 9.986531 5.628535 7.375756 25 C 4.970175 7.911059 9.025906 4.496440 6.326394 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344409 3.600930 4.776706 4.389516 31 C 5.518324 1.357313 4.053500 3.666055 3.355975 32 H 8.263910 6.222674 6.220176 4.910164 3.112923 33 H 6.232707 2.673546 5.807759 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087049 3.347109 4.019960 36 H 2.445147 7.119546 10.555264 6.063916 6.844155 37 H 4.413465 8.615013 11.380566 6.625219 7.451153 38 H 6.757562 10.685123 12.732597 8.021493 9.012802 39 H 7.105235 9.670386 9.842975 5.803581 7.712332 40 H 4.909904 7.309870 8.015199 3.633645 5.815960 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755120 4.498988 2.583733 5.963711 5.902528 43 H 7.251847 2.556108 4.497887 5.740971 5.045333 44 H 3.700236 2.319600 6.396022 3.345315 2.052662 45 H 3.617051 3.891644 6.706848 2.577472 2.053653 46 H 4.227975 4.804097 5.416704 2.555039 5.203606 47 H 3.541497 4.577848 6.407299 3.897239 5.934151 48 H 4.647011 3.727068 4.682895 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675348 0.000000 9 N 9.780748 11.995466 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830586 0.000000 11 C 2.202501 1.316399 5.756762 11.720920 2.080831 12 C 2.435732 3.585620 3.288207 9.919166 3.463119 13 C 3.210721 4.413599 2.959804 9.975282 4.228165 14 C 4.647829 5.820343 2.465272 10.012691 5.718015 15 C 5.699121 6.886753 3.135671 10.288732 6.730880 16 C 4.957210 6.459516 1.300712 8.866631 6.176399 17 C 6.431967 8.090113 2.300827 7.744172 7.689377 18 C 5.708345 7.603127 1.376160 6.844832 7.014878 19 C 8.852862 11.076962 6.466732 1.158931 9.957776 20 C 6.183378 8.269085 2.455417 5.378752 7.478787 21 C 7.159083 9.206780 3.726278 4.819548 8.411629 22 C 7.906221 10.033725 4.865293 3.500814 9.112303 23 C 7.796998 10.015889 5.071485 2.586649 8.973880 24 C 6.909267 9.160083 4.230314 3.503487 8.102912 25 C 6.047911 8.252696 2.851616 4.822716 7.313916 26 C 3.660003 4.168026 4.416992 11.331578 4.287127 27 C 4.040335 4.525597 5.179528 11.554462 4.492805 28 C 5.013255 4.953492 6.521648 12.881406 5.162889 29 C 5.607306 5.082419 7.185223 13.935877 5.627308 30 C 5.335900 4.756024 6.661273 13.759922 5.457764 31 C 4.413712 4.287567 5.338179 12.519249 4.809550 32 H 2.093536 2.144024 6.855701 10.843410 1.077154 33 H 3.225135 2.145373 6.092403 12.481152 3.138843 34 H 3.450928 5.364177 1.995169 8.158928 4.689763 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317992 8.950351 3.339809 7.701484 8.554840 37 H 7.529174 9.441294 4.069141 5.620880 8.761823 38 H 8.758743 10.837834 5.823076 3.479428 9.931190 39 H 7.113732 9.371592 4.865501 3.484928 8.241087 40 H 5.540722 7.723166 2.495552 5.635666 6.799049 41 H 3.976280 4.878669 4.934907 10.782838 4.541103 42 H 6.520381 5.769584 8.253938 14.945236 6.396450 43 H 6.091403 5.237908 7.413479 14.645933 6.122039 44 H 3.279006 3.905811 3.767044 10.645533 4.105402 45 H 2.599797 4.192899 2.687512 8.939234 3.800785 46 H 5.620790 7.057154 2.928852 9.535629 6.701921 47 H 6.657601 7.844540 3.443115 10.479374 7.722725 48 H 5.898794 6.796931 4.135819 11.232193 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891603 2.505337 1.499263 2.477733 17 C 7.059650 4.642837 4.775283 3.903996 4.685471 18 C 6.701335 4.261539 4.243361 3.657516 4.328800 19 C 10.728966 8.843280 8.894503 8.885685 9.193791 20 C 7.539323 5.241578 5.256564 4.914257 5.440710 21 C 8.503638 6.289269 6.503721 6.129131 6.732223 22 C 9.460527 7.365753 7.566239 7.320388 7.834977 23 C 9.560166 7.552840 7.595946 7.511335 7.870776 24 C 8.714004 6.707558 6.562457 6.562979 6.804687 25 C 7.670139 5.508644 5.308895 5.204922 5.503925 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986446 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577775 29 C 4.598195 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832046 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929075 5.585222 5.825832 4.937391 5.690502 37 H 8.659646 6.449501 6.798066 6.300351 7.019201 38 H 10.274799 8.229379 8.528038 8.252160 8.814283 39 H 9.033047 7.165524 6.900343 7.033039 7.137552 40 H 7.147228 5.020189 4.586386 4.572746 4.724611 41 H 4.480701 3.884817 2.719075 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453682 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709326 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711136 1.397661 26 C 3.835243 6.192423 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541548 10.561882 7.379020 28 C 6.074319 8.471411 7.885296 11.906747 8.755040 29 C 6.521302 8.908979 8.511967 12.922796 9.527379 30 C 5.825089 8.127484 7.909772 12.699380 9.051039 31 C 4.495734 6.774638 6.558647 11.440320 7.717161 32 H 7.043097 8.465513 7.693712 10.053660 7.990199 33 H 5.483050 7.204123 7.028729 11.452343 8.019242 34 H 2.498468 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256528 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635703 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667281 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114046 6.284532 9.832549 6.940998 42 H 7.578770 9.968741 9.584199 13.946311 10.596234 43 H 6.468239 8.672357 8.596874 13.568331 9.808871 44 H 3.049302 4.665500 4.602088 9.545793 5.747061 45 H 2.623378 3.921565 3.446826 7.860609 4.308931 46 H 2.745622 4.789287 4.146998 8.477275 5.020552 47 H 2.700051 4.528890 4.396532 9.376501 5.559697 48 H 3.427316 5.715033 5.377690 10.154618 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055105 9.015262 7.911950 6.700143 27 C 8.711430 9.628447 9.393110 8.173874 7.079427 28 C 10.088312 11.010359 10.757912 9.520385 8.445685 29 C 10.817771 11.836896 11.713370 10.535964 9.383820 30 C 10.270438 11.383247 11.420365 10.341288 9.107789 31 C 8.912962 10.044803 10.136564 9.106813 7.846094 32 H 8.879369 9.442968 9.191011 8.330368 7.694226 33 H 8.970008 10.022680 10.224520 9.403384 8.276857 34 H 5.160760 6.037934 5.861528 4.729828 3.552030 35 H 6.797328 8.060484 8.379221 7.515487 6.143618 36 H 2.914975 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296490 9.101431 8.733042 7.457216 6.460434 42 H 11.892849 12.903438 12.754390 11.557528 10.424627 43 H 10.976490 12.139628 12.262288 11.233645 9.970238 44 H 6.692587 7.867233 8.214265 7.467578 6.220790 45 H 5.283446 6.336371 6.570592 5.817203 4.652475 46 H 6.374907 7.348621 7.216868 6.058141 4.837763 47 H 6.758734 7.900338 8.039863 7.068868 5.767828 48 H 7.786847 8.873847 8.856186 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176471 5.772228 6.334898 6.329200 33 H 3.348091 4.237526 4.660467 4.382073 3.515026 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235674 8.262808 9.533174 9.935404 9.105497 37 H 8.309248 9.146124 10.504772 11.118338 10.448038 38 H 10.029826 10.650184 12.032760 12.826672 12.324551 39 H 8.139298 8.219516 9.518560 10.628875 10.573974 40 H 5.883786 6.142745 7.490273 8.483706 8.304168 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721981 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774522 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331264 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756335 9.310317 8.046218 5.279232 5.197182 37 H 9.072889 9.301272 9.026198 5.700354 6.817866 38 H 10.971881 10.242545 10.818350 7.063411 8.931861 39 H 9.411341 8.364085 9.786812 4.994540 8.045864 40 H 7.099386 7.196643 7.761562 2.741930 5.591219 41 H 3.357700 5.078568 4.931282 3.150425 4.414837 42 H 3.376614 7.024960 5.155104 6.903202 5.941829 43 H 2.128704 7.013665 3.759011 6.533450 4.522016 44 H 2.962228 5.150014 2.559367 3.528061 2.456504 45 H 4.131972 4.665055 3.718577 2.379843 3.252112 46 H 4.351663 7.432432 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200020 7.615999 5.753005 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843092 10.147194 7.398548 5.472327 42 H 10.990462 12.196752 13.897885 11.612022 9.505193 43 H 9.597249 11.068641 13.046757 11.520514 9.212910 44 H 5.528259 6.684894 8.665990 8.017169 5.814914 45 H 4.821021 5.454536 7.177347 6.353653 4.313641 46 H 5.806214 6.818422 8.372642 6.278764 3.955120 47 H 5.431117 6.955489 8.830806 7.476293 5.102229 48 H 6.719069 8.079678 9.865097 7.988539 5.618509 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380577 6.440117 6.187557 4.648968 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107478 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246410667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848139908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 0.000014 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2926 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2566 2455. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 0.000001154 -0.000000227 2 9 0.000001239 0.000001522 0.000000517 3 9 0.000000526 0.000000460 0.000000258 4 8 -0.000000038 -0.000000132 -0.000000008 5 7 0.000001290 -0.000000247 0.000000751 6 7 0.000001132 -0.000000901 0.000000671 7 7 0.000002127 -0.000000544 0.000001164 8 7 -0.000000536 0.000000113 -0.000000409 9 7 -0.000002365 -0.000003039 -0.000001011 10 6 0.000001643 -0.000001039 0.000000994 11 6 0.000001842 -0.000000039 0.000000987 12 6 0.000000889 0.000000224 0.000000410 13 6 0.000000299 0.000000374 0.000000129 14 6 -0.000000056 0.000001002 -0.000000105 15 6 -0.000000601 0.000001209 -0.000000408 16 6 -0.000000368 0.000000719 -0.000000217 17 6 -0.000000730 0.000000538 -0.000000388 18 6 -0.000000782 -0.000000014 -0.000000410 19 6 -0.000001935 -0.000002656 -0.000000750 20 6 -0.000001103 -0.000000684 -0.000000483 21 6 -0.000001232 -0.000000878 -0.000000553 22 6 -0.000001580 -0.000001476 -0.000000671 23 6 -0.000001746 -0.000001916 -0.000000777 24 6 -0.000001625 -0.000001712 -0.000000775 25 6 -0.000001321 -0.000001090 -0.000000663 26 6 0.000000655 0.000000699 0.000000252 27 6 0.000000448 0.000000438 0.000000212 28 6 0.000000765 0.000000687 0.000000312 29 6 0.000001130 0.000001280 0.000000486 30 6 0.000001282 0.000001557 0.000000575 31 6 0.000001008 0.000001294 0.000000465 32 1 0.000001727 -0.000001583 0.000001071 33 1 0.000001982 0.000000519 0.000001022 34 1 -0.000000288 -0.000000286 -0.000000130 35 1 0.000000264 0.000001419 0.000000006 36 1 -0.000000728 0.000000529 -0.000000443 37 1 -0.000001006 -0.000000582 -0.000000499 38 1 -0.000001579 -0.000001677 -0.000000664 39 1 -0.000001797 -0.000002044 -0.000000797 40 1 -0.000001266 -0.000000925 -0.000000606 41 1 0.000000109 0.000000028 0.000000060 42 1 0.000001341 0.000001471 0.000000567 43 1 0.000001653 0.000001961 0.000000706 44 1 0.000001026 0.000000639 0.000000510 45 1 0.000000595 -0.000000139 0.000000346 46 1 -0.000000862 0.000000747 -0.000000535 47 1 -0.000000834 0.000001592 -0.000000599 48 1 -0.000000392 0.000001426 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003039 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000018 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -7.28D-12 DEPred=-4.62D-11 R= 1.58D-01 Trust test= 1.58D-01 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.54914659D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93605 0.06395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 -0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 0.00000 0.00000 -0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 -0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 -0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 -0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 -0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 0.00000 -0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 -0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 -0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 -0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 -0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 A73 2.07431 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D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.475113D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090834 6.694008 2 9 0 -1.723565 11.016854 3.033709 3 9 0 2.311076 9.211219 -0.086314 4 8 0 1.182466 8.320945 4.470127 5 7 0 1.081541 11.278816 4.989411 6 7 0 2.355164 11.067789 5.378236 7 7 0 2.183467 13.004698 4.225257 8 7 0 -0.474357 7.323295 6.509529 9 7 0 3.564428 4.011038 12.041787 10 6 0 2.971857 12.129511 4.897505 11 6 0 1.001234 12.430684 4.301018 12 6 0 0.044785 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252295 8.309448 4.388236 15 6 0 -1.246142 7.079335 3.480129 16 6 0 -1.420547 7.885673 5.816486 17 6 0 -2.169514 7.368994 8.064571 18 6 0 -0.874062 7.026973 7.792590 19 6 0 2.813724 4.524085 11.323214 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191077 6.311942 10.084730 22 6 0 0.701811 5.700172 10.942719 23 6 0 1.886972 5.155134 10.439307 24 6 0 2.163001 5.231923 9.071961 25 6 0 1.260687 5.843361 8.221582 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216688 9.193189 1.984998 28 6 0 1.305860 9.653684 0.684411 29 6 0 0.399076 10.549148 0.148836 30 6 0 -0.633363 11.001706 0.958261 31 6 0 -0.719153 10.539124 2.255745 32 1 0 4.028216 12.281031 5.043820 33 1 0 0.073647 12.798908 3.895198 34 1 0 1.028590 7.882512 5.322464 35 1 0 -2.084133 8.959730 4.117383 36 1 0 -2.727626 7.220848 8.972577 37 1 0 -1.093683 6.747402 10.489818 38 1 0 0.493870 5.647029 12.001422 39 1 0 3.079499 4.811013 8.684763 40 1 0 1.467176 5.898167 7.163159 41 1 0 1.944551 8.498195 2.371679 42 1 0 0.505967 10.884644 -0.871748 43 1 0 -1.366769 11.708209 0.598876 44 1 0 -0.910043 10.827568 5.197709 45 1 0 0.190144 9.913115 6.237514 46 1 0 -0.388030 6.452610 3.714420 47 1 0 -2.155323 6.497330 3.620380 48 1 0 -1.183273 7.378035 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831695 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378472 3.429580 5.616912 3.004804 0.000000 6 N 6.182130 4.704831 5.771491 3.121704 1.348271 7 N 7.489367 4.542710 5.744251 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514169 9 N 9.329669 12.577353 13.255324 9.032113 10.426952 10 C 7.350272 5.172885 5.813047 4.229628 2.074951 11 C 6.307663 3.321072 5.597261 4.117208 1.344296 12 C 3.965856 2.911059 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824311 15 C 3.753673 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481900 5.006197 5.942448 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173561 11.465555 12.345008 8.002621 9.420399 20 C 3.976234 7.543408 9.508924 4.793167 6.229239 21 C 4.690851 8.614036 10.868152 6.119352 7.228532 22 C 6.061819 9.833717 11.685750 6.999565 8.167456 23 C 6.750438 10.111312 11.288064 6.793364 8.237085 24 C 6.282529 9.221243 9.986528 5.628533 7.375751 25 C 4.970175 7.911057 9.025903 4.496437 6.326389 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344409 3.600930 4.776706 4.389517 31 C 5.518325 1.357313 4.053500 3.666055 3.355976 32 H 8.263910 6.222675 6.220177 4.910164 3.112923 33 H 6.232709 2.673547 5.807757 4.648890 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119547 10.555264 6.063916 6.844156 37 H 4.413465 8.615018 11.380569 6.625222 7.451160 38 H 6.757562 10.685126 12.732598 8.021495 9.012807 39 H 7.105236 9.670382 9.842971 5.803577 7.712324 40 H 4.909904 7.309866 8.015195 3.633639 5.815951 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902529 43 H 7.251848 2.556108 4.497887 5.740971 5.045334 44 H 3.700238 2.319600 6.396022 3.345315 2.052662 45 H 3.617051 3.891644 6.706848 2.577473 2.053653 46 H 4.227974 4.804097 5.416704 2.555039 5.203606 47 H 3.541496 4.577848 6.407299 3.897239 5.934151 48 H 4.647010 3.727067 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675347 0.000000 9 N 9.780745 11.995462 7.608464 0.000000 10 C 1.318584 1.356256 6.129822 10.830582 0.000000 11 C 2.202501 1.316399 5.756762 11.720917 2.080831 12 C 2.435731 3.585620 3.288206 9.919165 3.463119 13 C 3.210721 4.413599 2.959804 9.975281 4.228165 14 C 4.647828 5.820343 2.465272 10.012691 5.718015 15 C 5.699121 6.886752 3.135671 10.288733 6.730880 16 C 4.957209 6.459516 1.300712 8.866631 6.176399 17 C 6.431967 8.090114 2.300827 7.744173 7.689378 18 C 5.708345 7.603127 1.376160 6.844832 7.014877 19 C 8.852859 11.076959 6.466733 1.158931 9.957773 20 C 6.183377 8.269085 2.455417 5.378752 7.478786 21 C 7.159086 9.206784 3.726278 4.819548 8.411633 22 C 7.906223 10.033728 4.865293 3.500815 9.112305 23 C 7.796995 10.015886 5.071485 2.586650 8.973877 24 C 6.909260 9.160076 4.230314 3.503487 8.102904 25 C 6.047904 8.252689 2.851616 4.822717 7.313909 26 C 3.660003 4.168026 4.416992 11.331577 4.287128 27 C 4.040336 4.525596 5.179528 11.554461 4.492805 28 C 5.013255 4.953492 6.521648 12.881405 5.162890 29 C 5.607307 5.082419 7.185223 13.935875 5.627309 30 C 5.335901 4.756025 6.661273 13.759921 5.457765 31 C 4.413713 4.287567 5.338179 12.519249 4.809551 32 H 2.093536 2.144024 6.855700 10.843405 1.077154 33 H 3.225135 2.145373 6.092403 12.481151 3.138843 34 H 3.450927 5.364176 1.995169 8.158927 4.689762 35 H 5.073561 5.880970 3.315367 10.917508 6.018233 36 H 7.317992 8.950352 3.339809 7.701486 8.554840 37 H 7.529181 9.441302 4.069142 5.620881 8.761831 38 H 8.758747 10.837840 5.823077 3.479428 9.931195 39 H 7.113721 9.371581 4.865501 3.484929 8.241075 40 H 5.540710 7.723155 2.495551 5.635666 6.799037 41 H 3.976280 4.878668 4.934907 10.782837 4.541102 42 H 6.520381 5.769584 8.253938 14.945235 6.396451 43 H 6.091404 5.237909 7.413479 14.645933 6.122041 44 H 3.279005 3.905811 3.767044 10.645533 4.105402 45 H 2.599797 4.192899 2.687512 8.939233 3.800785 46 H 5.620790 7.057153 2.928853 9.535630 6.701920 47 H 6.657601 7.844540 3.443116 10.479375 7.722725 48 H 5.898794 6.796931 4.135819 11.232194 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059652 4.642838 4.775283 3.903996 4.685471 18 C 6.701336 4.261540 4.243361 3.657516 4.328800 19 C 10.728964 8.843279 8.894503 8.885686 9.193792 20 C 7.539323 5.241578 5.256564 4.914257 5.440710 21 C 8.503642 6.289272 6.503722 6.129132 6.732222 22 C 9.460530 7.365755 7.566241 7.320389 7.834977 23 C 9.560165 7.552839 7.595945 7.511335 7.870776 24 C 8.713998 6.707555 6.562455 6.562978 6.804688 25 C 7.670134 5.508640 5.308892 5.204921 5.503926 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577776 29 C 4.598194 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929076 5.585223 5.825833 4.937391 5.690501 37 H 8.659654 6.449507 6.798070 6.300352 7.019200 38 H 10.274805 8.229383 8.528041 8.252161 8.814283 39 H 9.033039 7.165518 6.900340 7.033038 7.137553 40 H 7.147219 5.020182 4.586381 4.572745 4.724613 41 H 4.480700 3.884816 2.719074 3.784435 3.663652 42 H 5.421535 6.151421 5.412401 6.114782 6.040621 43 H 4.453680 5.044308 4.676125 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018711 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277345 6.743691 27 C 4.831656 7.194113 6.541548 10.561881 7.379020 28 C 6.074319 8.471411 7.885296 11.906746 8.755040 29 C 6.521302 8.908979 8.511967 12.922796 9.527379 30 C 5.825090 8.127485 7.909772 12.699380 9.051039 31 C 4.495734 6.774639 6.558647 11.440319 7.717161 32 H 7.043097 8.465514 7.693711 10.053656 7.990198 33 H 5.483051 7.204125 7.028730 11.452342 8.019243 34 H 2.498467 4.243905 3.233196 7.104558 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832548 6.940997 42 H 7.578770 9.968742 9.584199 13.946310 10.596233 43 H 6.468240 8.672358 8.596874 13.568330 9.808871 44 H 3.049303 4.665501 4.602089 9.545793 5.747062 45 H 2.623378 3.921565 3.446826 7.860608 4.308931 46 H 2.745622 4.789286 4.146998 8.477275 5.020552 47 H 2.700050 4.528890 4.396532 9.376502 5.559697 48 H 3.427316 5.715032 5.377690 10.154618 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012210 9.055106 9.015261 7.911947 6.700140 27 C 8.711432 9.628448 9.393109 8.173872 7.079425 28 C 10.088314 11.010360 10.757911 9.520382 8.445683 29 C 10.817772 11.836897 11.713369 10.535961 9.383818 30 C 10.270440 11.383248 11.420365 10.341285 9.107787 31 C 8.912964 10.044805 10.136564 9.106810 7.846092 32 H 8.879371 9.442970 9.191008 8.330359 7.694218 33 H 8.970012 10.022684 10.224519 9.403379 8.276853 34 H 5.160762 6.037935 5.861527 4.729825 3.552027 35 H 6.797329 8.060485 8.379222 7.515487 6.143617 36 H 2.914975 4.237329 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296491 9.101431 8.733040 7.457214 6.460431 42 H 11.892851 12.903439 12.754389 11.557525 10.424624 43 H 10.976492 12.139629 12.262288 11.233643 9.970236 44 H 6.692591 7.867236 8.214265 7.467575 6.220788 45 H 5.283450 6.336374 6.570591 5.817200 4.652471 46 H 6.374906 7.348620 7.216868 6.058142 4.837764 47 H 6.758732 7.900337 8.039864 7.068870 5.767830 48 H 7.786847 8.873847 8.856186 7.736200 6.466017 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176471 5.772229 6.334899 6.329202 33 H 3.348091 4.237525 4.660465 4.382072 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235675 8.262808 9.533174 9.935404 9.105497 37 H 8.309251 9.146127 10.504775 11.118341 10.448041 38 H 10.029828 10.650186 12.032762 12.826674 12.324554 39 H 8.139294 8.219511 9.518555 10.628871 10.573970 40 H 5.883781 6.142740 7.490268 8.483702 8.304164 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721980 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774523 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331263 5.207682 0.000000 35 H 2.797025 7.017844 4.409611 3.507372 0.000000 36 H 7.756336 9.310317 8.046220 5.279232 5.197182 37 H 9.072892 9.301280 9.026206 5.700357 6.817867 38 H 10.971884 10.242549 10.818356 7.063413 8.931862 39 H 9.411338 8.364072 9.786804 4.994536 8.045863 40 H 7.099382 7.196630 7.761554 2.741924 5.591218 41 H 3.357700 5.078568 4.931280 3.150425 4.414837 42 H 3.376614 7.024962 5.155103 6.903202 5.941830 43 H 2.128704 7.013666 3.759011 6.533450 4.522016 44 H 2.962227 5.150014 2.559368 3.528061 2.456504 45 H 4.131972 4.665055 3.718578 2.379844 3.252112 46 H 4.351663 7.432431 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200020 7.615999 5.753004 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279461 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843094 10.147195 7.398543 5.472322 42 H 10.990462 12.196755 13.897887 11.612018 9.505189 43 H 9.597249 11.068645 13.046759 11.520511 9.212906 44 H 5.528261 6.684900 8.665995 8.017165 5.814909 45 H 4.821022 5.454543 7.177351 6.353648 4.313634 46 H 5.806213 6.818421 8.372641 6.278766 3.955123 47 H 5.431116 6.955487 8.830804 7.476296 5.102233 48 H 6.719069 8.079677 9.865096 7.988540 5.618511 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187557 4.648969 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107478 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246389831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848119070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000003 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1335. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000001123 -0.000000235 2 9 0.000001282 0.000001509 0.000000492 3 9 0.000000541 0.000000459 0.000000242 4 8 -0.000000050 -0.000000140 -0.000000012 5 7 0.000001315 -0.000000257 0.000000733 6 7 0.000001084 -0.000000871 0.000000673 7 7 0.000002146 -0.000000529 0.000001156 8 7 -0.000000517 0.000000147 -0.000000574 9 7 -0.000002354 -0.000003076 -0.000000990 10 6 0.000001666 -0.000001045 0.000000998 11 6 0.000001789 -0.000000081 0.000001014 12 6 0.000000843 0.000000248 0.000000415 13 6 0.000000288 0.000000401 0.000000117 14 6 -0.000000065 0.000000976 -0.000000057 15 6 -0.000000578 0.000001215 -0.000000405 16 6 -0.000000441 0.000000762 -0.000000244 17 6 -0.000000822 0.000000595 -0.000000414 18 6 -0.000000867 -0.000000022 -0.000000304 19 6 -0.000002268 -0.000002408 -0.000001078 20 6 -0.000001056 -0.000000701 -0.000000461 21 6 -0.000001172 -0.000000899 -0.000000384 22 6 -0.000001286 -0.000001575 -0.000000757 23 6 -0.000001688 -0.000001957 -0.000000696 24 6 -0.000001673 -0.000001782 -0.000000466 25 6 -0.000001187 -0.000001197 -0.000000647 26 6 0.000000645 0.000000719 0.000000220 27 6 0.000000421 0.000000457 0.000000240 28 6 0.000000760 0.000000681 0.000000333 29 6 0.000001128 0.000001288 0.000000471 30 6 0.000001277 0.000001549 0.000000598 31 6 0.000001003 0.000001267 0.000000507 32 1 0.000001731 -0.000001576 0.000001069 33 1 0.000002003 0.000000510 0.000001026 34 1 -0.000000274 -0.000000286 -0.000000124 35 1 0.000000282 0.000001407 0.000000013 36 1 -0.000000721 0.000000524 -0.000000423 37 1 -0.000001020 -0.000000540 -0.000000508 38 1 -0.000001580 -0.000001634 -0.000000749 39 1 -0.000001884 -0.000002033 -0.000000810 40 1 -0.000001290 -0.000000938 -0.000000652 41 1 0.000000111 0.000000031 0.000000053 42 1 0.000001340 0.000001472 0.000000562 43 1 0.000001650 0.000001959 0.000000700 44 1 0.000001074 0.000000615 0.000000513 45 1 0.000000602 -0.000000124 0.000000331 46 1 -0.000000874 0.000000753 -0.000000542 47 1 -0.000000838 0.000001582 -0.000000602 48 1 -0.000000393 0.000001422 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000056 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.75465459D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000420 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.911902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900780 8.090881 6.694022 2 9 0 -1.723583 11.016828 3.033688 3 9 0 2.311112 9.211243 -0.086294 4 8 0 1.182479 8.320972 4.470143 5 7 0 1.081504 11.278842 4.989417 6 7 0 2.355125 11.067840 5.378265 7 7 0 2.183415 13.004732 4.225260 8 7 0 -0.474353 7.323278 6.509521 9 7 0 3.564402 4.010961 12.041763 10 6 0 2.971808 12.129567 4.897533 11 6 0 1.001190 12.430699 4.301008 12 6 0 0.044760 10.309827 5.235366 13 6 0 0.064246 9.133178 4.230342 14 6 0 -1.252282 8.309436 4.388232 15 6 0 -1.246100 7.079316 3.480134 16 6 0 -1.420538 7.885671 5.816483 17 6 0 -2.169490 7.369042 8.064586 18 6 0 -0.874049 7.026984 7.792591 19 6 0 2.813705 4.524025 11.323195 20 6 0 0.071484 6.388575 8.713486 21 6 0 -0.191017 6.312035 10.084743 22 6 0 0.701863 5.700247 10.942726 23 6 0 1.886962 5.155094 10.439294 24 6 0 2.162939 5.231788 9.071932 25 6 0 1.260635 5.843247 8.221558 26 6 0 0.183190 9.635531 2.803988 27 6 0 1.216708 9.193205 1.985010 28 6 0 1.305883 9.653695 0.684421 29 6 0 0.399090 10.549142 0.148834 30 6 0 -0.633364 11.001687 0.958249 31 6 0 -0.719157 10.539110 2.255735 32 1 0 4.028162 12.281107 5.043865 33 1 0 0.073605 12.798904 3.895167 34 1 0 1.028598 7.882527 5.322472 35 1 0 -2.084127 8.959704 4.117365 36 1 0 -2.727593 7.220914 8.972599 37 1 0 -1.093573 6.747588 10.489843 38 1 0 0.493964 5.647177 12.001442 39 1 0 3.079390 4.810791 8.684718 40 1 0 1.467081 5.897981 7.163122 41 1 0 1.944578 8.498224 2.371701 42 1 0 0.505983 10.884636 -0.871750 43 1 0 -1.366778 11.708177 0.598855 44 1 0 -0.910075 10.827565 5.197697 45 1 0 0.190116 9.913130 6.237514 46 1 0 -0.387984 6.452604 3.714443 47 1 0 -2.155275 6.497301 3.620377 48 1 0 -1.183220 7.378007 2.435291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831666 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655274 4.216188 4.777815 0.000000 5 N 5.378416 3.429583 5.616915 3.004802 0.000000 6 N 6.182074 4.704838 5.771507 3.121710 1.348271 7 N 7.489309 4.542713 5.744246 4.795774 2.185598 8 N 2.551627 5.223437 7.404593 2.810613 4.514188 9 N 9.329666 12.577376 13.255317 9.032119 10.427007 10 C 7.350214 5.172892 5.813060 4.229629 2.074952 11 C 6.307607 3.321073 5.597251 4.117200 1.344296 12 C 3.965804 2.911061 5.887555 2.415681 1.440249 13 C 3.993429 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063802 5.790718 2.436166 3.824311 15 C 3.753705 3.991404 5.469761 2.901693 5.033060 16 C 1.733003 4.199991 7.108103 2.962738 4.296261 17 C 1.712975 6.230177 9.481895 5.006184 5.942404 18 C 2.538970 6.267992 8.774569 4.116111 5.455297 19 C 8.173558 11.465575 12.345001 8.002626 9.420447 20 C 3.976234 7.543414 9.508918 4.793164 6.229249 21 C 4.690853 8.614012 10.868120 6.119317 7.228473 22 C 6.061820 9.833703 11.685721 6.999537 8.167420 23 C 6.750436 10.111328 11.288057 6.793367 8.237124 24 C 6.282525 9.221287 9.986547 5.628571 7.375859 25 C 4.970171 7.911099 9.025924 4.496481 6.326493 26 C 5.198959 2.365698 3.614112 2.345787 2.878113 27 C 6.351662 3.615334 2.342722 2.633980 3.659866 28 C 7.500247 4.068766 1.341734 4.015355 4.606999 29 C 7.731213 3.612043 2.345440 4.924648 4.942609 30 C 6.820048 2.344409 3.600930 4.776706 4.389522 31 C 5.518305 1.357313 4.053500 3.666056 3.355980 32 H 8.263852 6.222683 6.220197 4.910167 3.112924 33 H 6.232658 2.673542 5.807735 4.648879 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413016 35 H 2.839178 2.352894 6.087048 3.347110 4.019963 36 H 2.445149 7.119527 10.555259 6.063901 6.844103 37 H 4.413468 8.614962 11.380516 6.625159 7.451034 38 H 6.757565 10.685095 12.732554 8.021451 9.012732 39 H 7.105231 9.670450 9.843012 5.803644 7.712489 40 H 4.909896 7.309936 8.015244 3.633734 5.816127 41 H 6.505835 4.498556 2.585436 2.239571 3.915248 42 H 8.755113 4.498988 2.583733 5.963711 5.902533 43 H 7.251830 2.556107 4.497887 5.740971 5.045339 44 H 3.700179 2.319601 6.396023 3.345314 2.052662 45 H 3.616992 3.891644 6.706849 2.577470 2.053652 46 H 4.228000 4.804102 5.416715 2.555041 5.203607 47 H 3.541549 4.577848 6.407301 3.897240 5.934151 48 H 4.647040 3.727075 4.682894 3.259806 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827777 6.675365 0.000000 9 N 9.780803 11.995531 7.608462 0.000000 10 C 1.318584 1.356256 6.129840 10.830649 0.000000 11 C 2.202500 1.316399 5.756779 11.720979 2.080831 12 C 2.435732 3.585620 3.288225 9.919206 3.463119 13 C 3.210728 4.413596 2.959811 9.975294 4.228168 14 C 4.647833 5.820342 2.465268 10.012686 5.718018 15 C 5.699127 6.886751 3.135649 10.288694 6.730884 16 C 4.957204 6.459509 1.300712 8.866629 6.176393 17 C 6.431918 8.090069 2.300828 7.744169 7.689328 18 C 5.708332 7.603118 1.376160 6.844830 7.014865 19 C 8.852910 11.077019 6.466731 1.158930 9.957831 20 C 6.183384 8.269097 2.455417 5.378750 7.478794 21 C 7.159012 9.206718 3.726272 4.819548 8.411557 22 C 7.906173 10.033686 4.865288 3.500814 9.112254 23 C 7.797035 10.015933 5.071484 2.586649 8.973922 24 C 6.909386 9.160202 4.230318 3.503486 8.103038 25 C 6.048024 8.252805 2.851622 4.822715 7.314033 26 C 3.660015 4.168024 4.416995 11.331587 4.287136 27 C 4.040350 4.525592 5.179528 11.554462 4.492815 28 C 5.013271 4.953488 6.521647 12.881405 5.162903 29 C 5.607323 5.082419 7.185223 13.935881 5.627323 30 C 5.335915 4.756027 6.661276 13.759934 5.457778 31 C 4.413724 4.287568 5.338183 12.519264 4.809561 32 H 2.093536 2.144024 6.855717 10.843476 1.077154 33 H 3.225135 2.145373 6.092419 12.481211 3.138842 34 H 3.450943 5.364183 1.995171 8.158934 4.689774 35 H 5.073566 5.880970 3.315369 10.917510 6.018237 36 H 7.317930 8.950295 3.339809 7.701479 8.554777 37 H 7.529032 9.441160 4.069130 5.620882 8.761675 38 H 8.758651 10.837752 5.823070 3.479428 9.931093 39 H 7.113920 9.371778 4.865508 3.484927 8.241288 40 H 5.540919 7.723347 2.495563 5.635666 6.799247 41 H 3.976293 4.878661 4.934905 10.782832 4.541110 42 H 6.520397 5.769583 8.253938 14.945239 6.396466 43 H 6.091416 5.237913 7.413483 14.645949 6.122053 44 H 3.279005 3.905813 3.767062 10.645575 4.105402 45 H 2.599794 4.192900 2.687534 8.939279 3.800783 46 H 5.620797 7.057153 2.928821 9.535577 6.701926 47 H 6.657606 7.844538 3.443093 10.479329 7.722729 48 H 5.898800 6.796929 4.135799 11.232151 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697931 2.530123 1.561002 0.000000 15 C 5.861864 3.896583 2.549151 1.529011 0.000000 16 C 5.368307 2.891596 2.505335 1.499263 2.477733 17 C 7.059611 4.642802 4.775267 3.903997 4.685486 18 C 6.701329 4.261534 4.243356 3.657514 4.328793 19 C 10.729018 8.843316 8.894514 8.885680 9.193755 20 C 7.539336 5.241589 5.256565 4.914254 5.440691 21 C 8.503588 6.289228 6.503692 6.129122 6.732219 22 C 9.460498 7.365730 7.566219 7.320379 7.834965 23 C 9.560208 7.552870 7.595955 7.511330 7.870744 24 C 8.714109 6.707638 6.562495 6.562980 6.804639 25 C 7.670238 5.508724 5.308935 5.204924 5.503879 26 C 3.274623 2.526942 1.516902 2.515738 3.005708 27 C 3.986435 3.631132 2.524537 3.557026 3.573422 28 C 4.569934 4.767813 3.792909 4.697814 4.577779 29 C 4.598188 5.104471 4.333103 5.071075 5.083690 30 C 3.985960 4.385459 3.832046 4.404096 4.703228 31 C 3.274270 3.084533 2.547438 3.131008 3.707695 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681029 4.707060 5.884519 34 H 4.661546 2.620555 1.920117 2.501494 3.035393 35 H 4.647658 2.757702 2.158325 1.090038 2.155043 36 H 7.929026 5.585180 5.825815 4.937393 5.690522 37 H 8.659530 6.449409 6.798010 6.300335 7.019211 38 H 10.274732 8.229330 8.528003 8.252149 8.814279 39 H 9.033208 7.165641 6.900405 7.033044 7.137490 40 H 7.147389 5.020322 4.586464 4.572753 4.724543 41 H 4.480689 3.884816 2.719074 3.784436 3.663653 42 H 5.421528 6.151423 5.412401 6.114782 6.040625 43 H 4.453678 5.044309 4.676125 5.091554 5.453686 44 H 2.650854 1.086822 2.180831 2.667079 4.136702 45 H 3.278117 1.087565 2.157060 2.841161 4.206705 46 H 6.165346 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803391 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717082 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219823 0.000000 21 C 4.712334 3.018717 2.496326 3.709326 1.398252 22 C 5.963140 4.394682 3.763918 2.447066 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792104 24 C 5.521082 4.934829 3.752697 2.447981 2.416780 25 C 4.140600 3.757452 2.478330 3.711136 1.397661 26 C 3.835242 6.192412 5.727864 10.277354 6.743691 27 C 4.831656 7.194105 6.541542 10.561882 7.379016 28 C 6.074319 8.471405 7.885290 11.906745 8.755035 29 C 6.521301 8.908971 8.511962 12.922800 9.527376 30 C 5.825087 8.127473 7.909768 12.699390 9.051039 31 C 4.495732 6.774625 6.558643 11.440333 7.717163 32 H 7.043091 8.465461 7.693697 10.053717 7.990203 33 H 5.483044 7.204091 7.028728 11.452396 8.019259 34 H 2.498464 4.243892 3.233188 7.104564 3.827131 35 H 2.116813 4.256529 4.325157 9.776911 5.690491 36 H 3.480138 1.076062 2.205823 6.595794 2.931682 37 H 4.821041 2.725009 2.720555 4.572257 2.154459 38 H 6.850539 5.055456 4.635703 2.665087 3.396882 39 H 6.158816 5.871963 4.619208 2.667280 3.396724 40 H 3.755356 4.025084 2.674279 4.583378 2.142896 41 H 4.854457 7.114039 6.284526 9.832543 6.940990 42 H 7.578769 9.968734 9.584194 13.946313 10.596231 43 H 6.468237 8.672345 8.596871 13.568344 9.808873 44 H 3.049296 4.665464 4.602085 9.545831 5.747074 45 H 2.623369 3.921520 3.446817 7.860651 4.308944 46 H 2.745619 4.789297 4.146983 8.477225 5.020522 47 H 2.700054 4.528921 4.396530 9.376459 5.559680 48 H 3.427317 5.715047 5.377683 10.154579 6.478348 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012181 9.055084 9.015267 7.911983 6.700177 27 C 8.711400 9.628422 9.393109 8.173899 7.079454 28 C 10.088283 11.010333 10.757910 9.520407 8.445709 29 C 10.817744 11.836873 11.713372 10.535990 9.383846 30 C 10.270414 11.383229 11.420372 10.341320 9.107820 31 C 8.912938 10.044786 10.136574 9.106848 7.846130 32 H 8.879287 9.442911 9.191053 8.330503 7.694348 33 H 8.969968 10.022661 10.224563 9.403480 8.276947 34 H 5.160729 6.037910 5.861531 4.729862 3.552070 35 H 6.797324 8.060481 8.379223 7.515495 6.143625 36 H 2.914986 4.237334 5.264307 5.280511 4.285790 37 H 1.080935 2.127350 3.379672 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397406 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296458 9.101401 8.733035 7.457237 6.460458 42 H 11.892822 12.903415 12.754390 11.557552 10.424651 43 H 10.976467 12.139612 12.262298 11.233679 9.970271 44 H 6.692553 7.867217 8.214297 7.467652 6.220863 45 H 5.283400 6.336347 6.570627 5.817295 4.652568 46 H 6.374894 7.348598 7.216823 6.058076 4.837700 47 H 6.758746 7.900337 8.039827 7.068801 5.767763 48 H 7.786839 8.873831 8.856151 7.736151 6.465972 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711785 2.385290 1.380148 32 H 5.176865 5.176486 5.772248 6.334918 6.329218 33 H 3.348075 4.237505 4.660444 4.382052 3.515008 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.705999 3.936620 4.874311 4.943877 4.031678 36 H 7.235661 8.262799 9.533166 9.935395 9.105485 37 H 8.309194 9.146071 10.504721 11.118288 10.447987 38 H 10.029790 10.650144 12.032720 12.826635 12.324518 39 H 8.139354 8.219564 9.518604 10.628923 10.574028 40 H 5.883852 6.142803 7.490324 8.483758 8.304224 41 H 2.140754 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185176 5.163149 5.223260 4.252036 45 H 3.444737 4.433506 5.670017 6.125374 5.452863 46 H 3.359493 3.616195 4.721992 5.487684 5.324564 47 H 3.997925 4.616557 5.528317 5.915557 5.449095 48 H 2.664475 3.042589 3.799992 4.217545 3.951588 31 32 33 34 35 31 C 0.000000 32 H 5.774536 0.000000 33 H 2.902219 4.150439 0.000000 34 H 4.417800 5.331276 5.207684 0.000000 35 H 2.797023 7.017849 4.409607 3.507371 0.000000 36 H 7.756320 9.310249 8.046179 5.279217 5.197185 37 H 9.072837 9.301112 9.026099 5.700300 6.817854 38 H 10.971849 10.242434 10.818298 7.063374 8.931856 39 H 9.411399 8.364305 9.786955 4.994598 8.045875 40 H 7.099449 7.196853 7.761704 2.742022 5.591231 41 H 3.357700 5.078581 4.931261 3.150422 4.414836 42 H 3.376614 7.024982 5.155082 6.903200 5.941827 43 H 2.128704 7.013682 3.758997 6.533451 4.522014 44 H 2.962229 5.150014 2.559373 3.528069 2.456506 45 H 4.131973 4.665052 3.718582 2.379853 3.252113 46 H 4.351671 7.432439 6.365630 2.576266 3.053654 47 H 4.501212 8.585664 6.689815 3.866915 2.513063 48 H 3.200026 7.616006 5.752996 3.671852 2.478461 36 37 38 39 40 36 H 0.000000 37 H 2.279494 0.000000 38 H 4.693503 2.452775 0.000000 39 H 6.293856 4.941992 4.287730 0.000000 40 H 4.756012 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843039 10.147150 7.398592 5.472385 42 H 10.990454 12.196702 13.897848 11.612067 9.505242 43 H 9.597236 11.068592 13.046726 11.520570 9.212966 44 H 5.528217 6.684810 8.665949 8.017277 5.815030 45 H 4.820969 5.454431 7.177293 6.353785 4.313794 46 H 5.806228 6.818425 8.372627 6.278684 3.955030 47 H 5.431155 6.955532 8.830822 7.476202 5.102127 48 H 6.719089 8.079683 9.865087 7.988478 5.618448 41 42 43 44 45 41 H 0.000000 42 H 4.276037 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643397 6.232710 4.704615 0.000000 45 H 4.474887 7.182286 6.118872 1.768568 0.000000 46 H 3.380587 6.440128 6.187566 4.648969 4.321497 47 H 4.729872 6.819840 6.074912 4.773851 4.900833 48 H 3.322958 5.107482 4.707076 4.427747 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767767 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392852 0.0703507 0.0656581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246968024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848697207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000016 0.000025 -0.000031 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3469 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2354. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 0.000001308 -0.000000222 2 9 0.000001139 0.000001567 0.000000576 3 9 0.000000554 0.000000452 0.000000268 4 8 -0.000000171 -0.000000198 -0.000000076 5 7 0.000001533 -0.000000231 0.000000552 6 7 0.000001141 -0.000000818 0.000000966 7 7 0.000001971 -0.000000336 0.000001375 8 7 -0.000000714 0.000000074 0.000000285 9 7 -0.000002179 -0.000003205 -0.000000818 10 6 0.000001674 -0.000001455 0.000000757 11 6 0.000001810 0.000000160 0.000000850 12 6 0.000000742 0.000000080 0.000000492 13 6 0.000000540 0.000000376 0.000000148 14 6 -0.000000173 0.000000931 -0.000000274 15 6 -0.000000503 0.000001202 -0.000000475 16 6 0.000000188 0.000000540 -0.000000151 17 6 -0.000000216 0.000000278 -0.000000377 18 6 -0.000000611 0.000000011 -0.000000683 19 6 -0.000001980 -0.000002527 -0.000000812 20 6 -0.000001180 -0.000000630 -0.000000713 21 6 -0.000001237 -0.000000839 -0.000000878 22 6 -0.000001720 -0.000001471 -0.000000506 23 6 -0.000001784 -0.000001935 -0.000000835 24 6 -0.000001573 -0.000001667 -0.000000998 25 6 -0.000001667 -0.000000884 -0.000000567 26 6 0.000000500 0.000000760 0.000000422 27 6 0.000000518 0.000000488 0.000000016 28 6 0.000000593 0.000000790 0.000000366 29 6 0.000001124 0.000001241 0.000000580 30 6 0.000001447 0.000001522 0.000000379 31 6 0.000001157 0.000001181 0.000000395 32 1 0.000001697 -0.000001568 0.000001064 33 1 0.000001989 0.000000456 0.000001045 34 1 -0.000000316 -0.000000225 -0.000000104 35 1 0.000000213 0.000001494 -0.000000010 36 1 -0.000000770 0.000000584 -0.000000487 37 1 -0.000001000 -0.000000642 -0.000000477 38 1 -0.000001581 -0.000001697 -0.000000665 39 1 -0.000001792 -0.000002031 -0.000000782 40 1 -0.000001247 -0.000000931 -0.000000459 41 1 0.000000131 -0.000000022 0.000000045 42 1 0.000001306 0.000001456 0.000000647 43 1 0.000001652 0.000001960 0.000000713 44 1 0.000001033 0.000000664 0.000000516 45 1 0.000000577 -0.000000077 0.000000341 46 1 -0.000000874 0.000000763 -0.000000511 47 1 -0.000000883 0.000001579 -0.000000587 48 1 -0.000000435 0.000001472 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000094 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 4.50D-11 DEPred=-3.91D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.22846289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42160 0.57840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13424 0.00000 -0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 -0.00000 0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 -0.00000 0.00000 0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.760402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090848 6.694011 2 9 0 -1.723572 11.016843 3.033702 3 9 0 2.311091 9.211232 -0.086306 4 8 0 1.182471 8.320953 4.470132 5 7 0 1.081527 11.278825 4.989414 6 7 0 2.355150 11.067806 5.378245 7 7 0 2.183445 13.004712 4.225261 8 7 0 -0.474355 7.323288 6.509525 9 7 0 3.564417 4.011012 12.041780 10 6 0 2.971838 12.129531 4.897515 11 6 0 1.001215 12.430690 4.301018 12 6 0 0.044776 10.309818 5.235368 13 6 0 0.064245 9.133172 4.230340 14 6 0 -1.252290 8.309442 4.388233 15 6 0 -1.246126 7.079327 3.480129 16 6 0 -1.420543 7.885670 5.816483 17 6 0 -2.169505 7.369009 8.064575 18 6 0 -0.874056 7.026976 7.792589 19 6 0 2.813717 4.524065 11.323209 20 6 0 0.071480 6.388577 8.713488 21 6 0 -0.191050 6.311986 10.084736 22 6 0 0.701834 5.700210 10.942723 23 6 0 1.886968 5.155121 10.439303 24 6 0 2.162974 5.231864 9.071950 25 6 0 1.260664 5.843310 8.221572 26 6 0 0.183186 9.635529 2.803988 27 6 0 1.216697 9.193196 1.985003 28 6 0 1.305870 9.653692 0.684415 29 6 0 0.399082 10.549149 0.148836 30 6 0 -0.633363 11.001701 0.958258 31 6 0 -0.719155 10.539119 2.255742 32 1 0 4.028195 12.281059 5.043835 33 1 0 0.073628 12.798907 3.895193 34 1 0 1.028594 7.882517 5.322466 35 1 0 -2.084130 8.959719 4.117376 36 1 0 -2.727614 7.220868 8.972583 37 1 0 -1.093634 6.747488 10.489828 38 1 0 0.493912 5.647102 12.001432 39 1 0 3.079451 4.810915 8.684745 40 1 0 1.467134 5.898082 7.163143 41 1 0 1.944562 8.498207 2.371686 42 1 0 0.505974 10.884646 -0.871747 43 1 0 -1.366772 11.708199 0.598870 44 1 0 -0.910056 10.827564 5.197706 45 1 0 0.190134 9.913118 6.237514 46 1 0 -0.388012 6.452607 3.714426 47 1 0 -2.155304 6.497318 3.620376 48 1 0 -1.183253 7.378025 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777815 0.000000 5 N 5.378451 3.429581 5.616912 3.004804 0.000000 6 N 6.182110 4.704833 5.771493 3.121706 1.348271 7 N 7.489345 4.542711 5.744249 4.795780 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514175 9 N 9.329667 12.577360 13.255324 9.032116 10.426971 10 C 7.350251 5.172886 5.813048 4.229629 2.074951 11 C 6.307641 3.321072 5.597258 4.117207 1.344296 12 C 3.965837 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991402 5.469759 2.901693 5.033060 16 C 1.733004 4.199994 7.108103 2.962738 4.296266 17 C 1.712975 6.230187 9.481898 5.006192 5.942431 18 C 2.538971 6.267992 8.774573 4.116115 5.455302 19 C 8.173559 11.465561 12.345008 8.002624 9.420415 20 C 3.976234 7.543409 9.508923 4.793166 6.229241 21 C 4.690851 8.614022 10.868139 6.119337 7.228502 22 C 6.061819 9.833707 11.685738 6.999553 8.167435 23 C 6.750437 10.111316 11.288064 6.793366 8.237098 24 C 6.282527 9.221261 9.986539 5.628551 7.375795 25 C 4.970173 7.911075 9.025915 4.496458 6.326433 26 C 5.198968 2.365698 3.614112 2.345787 2.878111 27 C 6.351667 3.615334 2.342722 2.633980 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606995 29 C 7.731219 3.612043 2.345440 4.924648 4.942606 30 C 6.820057 2.344409 3.600930 4.776706 4.389518 31 C 5.518317 1.357313 4.053500 3.666056 3.355976 32 H 8.263890 6.222677 6.220180 4.910165 3.112923 33 H 6.232689 2.673546 5.807752 4.648888 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413009 35 H 2.839178 2.352894 6.087049 3.347110 4.019961 36 H 2.445147 7.119538 10.555263 6.063911 6.844136 37 H 4.413465 8.614989 11.380545 6.625193 7.451100 38 H 6.757563 10.685108 12.732579 8.021475 9.012768 39 H 7.105233 9.670412 9.842993 5.803608 7.712394 40 H 4.909900 7.309898 8.015220 3.633682 5.816028 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902529 43 H 7.251841 2.556108 4.497887 5.740971 5.045335 44 H 3.700215 2.319601 6.396022 3.345315 2.052662 45 H 3.617030 3.891644 6.706848 2.577472 2.053653 46 H 4.227984 4.804099 5.416709 2.555040 5.203606 47 H 3.541515 4.577847 6.407301 3.897239 5.934151 48 H 4.647021 3.727069 4.682896 3.259809 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827765 6.675353 0.000000 9 N 9.780766 11.995487 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830606 0.000000 11 C 2.202501 1.316399 5.756767 11.720938 2.080831 12 C 2.435731 3.585620 3.288212 9.919178 3.463119 13 C 3.210723 4.413599 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699123 6.886753 3.135664 10.288720 6.730881 16 C 4.957207 6.459513 1.300712 8.866630 6.176396 17 C 6.431950 8.090096 2.300827 7.744170 7.689360 18 C 5.708340 7.603122 1.376160 6.844831 7.014872 19 C 8.852877 11.076980 6.466732 1.158931 9.957794 20 C 6.183379 8.269087 2.455417 5.378751 7.478788 21 C 7.159051 9.206750 3.726275 4.819548 8.411596 22 C 7.906197 10.033704 4.865290 3.500814 9.112279 23 C 7.797010 10.015902 5.071484 2.586649 8.973893 24 C 6.909313 9.160129 4.230316 3.503487 8.102961 25 C 6.047956 8.252739 2.851619 4.822716 7.313963 26 C 3.660006 4.168026 4.416993 11.331581 4.287129 27 C 4.040338 4.525595 5.179528 11.554463 4.492807 28 C 5.013258 4.953491 6.521648 12.881407 5.162891 29 C 5.607310 5.082419 7.185223 13.935878 5.627311 30 C 5.335904 4.756025 6.661274 13.759926 5.457767 31 C 4.413715 4.287568 5.338180 12.519254 4.809553 32 H 2.093536 2.144024 6.855706 10.843432 1.077154 33 H 3.225135 2.145373 6.092407 12.481170 3.138843 34 H 3.450932 5.364179 1.995170 8.158930 4.689766 35 H 5.073562 5.880970 3.315368 10.917508 6.018234 36 H 7.317970 8.950330 3.339809 7.701481 8.554817 37 H 7.529113 9.441233 4.069136 5.620881 8.761758 38 H 8.758701 10.837794 5.823073 3.479428 9.931145 39 H 7.113807 9.371666 4.865505 3.484928 8.241167 40 H 5.540802 7.723241 2.495557 5.635666 6.799130 41 H 3.976282 4.878667 4.934907 10.782837 4.541104 42 H 6.520384 5.769583 8.253938 14.945238 6.396453 43 H 6.091406 5.237910 7.413480 14.645939 6.122043 44 H 3.279005 3.905811 3.767049 10.645546 4.105402 45 H 2.599797 4.192899 2.687519 8.939248 3.800784 46 H 5.620792 7.057154 2.928843 9.535613 6.701922 47 H 6.657602 7.844540 3.443109 10.479360 7.722726 48 H 5.898795 6.796931 4.135813 11.232180 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059635 4.642824 4.775277 3.903996 4.685477 18 C 6.701331 4.261536 4.243358 3.657515 4.328798 19 C 10.728982 8.843291 8.894507 8.885684 9.193780 20 C 7.539325 5.241580 5.256564 4.914256 5.440705 21 C 8.503612 6.289248 6.503708 6.129127 6.732223 22 C 9.460509 7.365740 7.566230 7.320384 7.834975 23 C 9.560179 7.552849 7.595948 7.511333 7.870766 24 C 8.714044 6.707588 6.562473 6.562980 6.804671 25 C 7.670178 5.508675 5.308911 5.204923 5.503909 26 C 3.274629 2.526941 1.516902 2.515738 3.005706 27 C 3.986443 3.631132 2.524537 3.557026 3.573421 28 C 4.569941 4.767812 3.792909 4.697814 4.577778 29 C 4.598193 5.104470 4.333103 5.071075 5.083688 30 C 3.985964 4.385458 3.832047 4.404096 4.703225 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681037 4.707064 5.884525 34 H 4.661543 2.620549 1.920116 2.501497 3.035403 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929056 5.585207 5.825826 4.937391 5.690509 37 H 8.659593 6.449459 6.798041 6.300344 7.019206 38 H 10.274765 8.229354 8.528022 8.252155 8.814284 39 H 9.033111 7.165570 6.900369 7.033042 7.137530 40 H 7.147294 5.020243 4.586419 4.572751 4.724586 41 H 4.480697 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151421 5.412401 6.114782 6.040623 43 H 4.453679 5.044308 4.676125 5.091555 5.453683 44 H 2.650852 1.086822 2.180831 2.667079 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206708 46 H 6.165349 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088581 48 H 5.812253 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709326 1.398252 22 C 5.963141 4.394680 3.763918 2.447066 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711136 1.397661 26 C 3.835243 6.192419 5.727867 10.277348 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906747 8.755039 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909770 12.699384 9.051039 31 C 4.495733 6.774633 6.558645 11.440324 7.717161 32 H 7.043095 8.465495 7.693706 10.053679 7.990200 33 H 5.483048 7.204110 7.028727 11.452359 8.019246 34 H 2.498467 4.243900 3.233193 7.104561 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055452 4.635703 2.665087 3.396883 39 H 6.158814 5.871967 4.619208 2.667281 3.396724 40 H 3.755353 4.025090 2.674280 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832548 6.940996 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468238 8.672353 8.596872 13.568335 9.808871 44 H 3.049300 4.665486 4.602086 9.545804 5.747064 45 H 2.623375 3.921548 3.446821 7.860621 4.308934 46 H 2.745621 4.789291 4.146994 8.477259 5.020543 47 H 2.700052 4.528902 4.396533 9.376488 5.559692 48 H 3.427317 5.715038 5.377688 10.154606 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055095 9.015264 7.911964 6.700157 27 C 8.711418 9.628437 9.393110 8.173886 7.079440 28 C 10.088300 11.010348 10.757912 9.520396 8.445697 29 C 10.817759 11.836886 11.713371 10.535976 9.383832 30 C 10.270427 11.383238 11.420367 10.341301 9.107803 31 C 8.912950 10.044794 10.136567 9.106827 7.846109 32 H 8.879332 9.442941 9.191025 8.330421 7.694274 33 H 8.969986 10.022666 10.224532 9.403420 8.276892 34 H 5.160747 6.037924 5.861529 4.729842 3.552047 35 H 6.797325 8.060482 8.379222 7.515491 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296477 9.101419 8.733040 7.457227 6.460446 42 H 11.892837 12.903428 12.754390 11.557539 10.424638 43 H 10.976478 12.139619 12.262291 11.233659 9.970252 44 H 6.692569 7.867222 8.214274 7.467606 6.220819 45 H 5.283423 6.336357 6.570602 5.817238 4.652511 46 H 6.374905 7.348616 7.216854 6.058119 4.837741 47 H 6.758742 7.900341 8.039853 7.068844 5.767805 48 H 7.786846 8.873843 8.856175 7.736183 6.466001 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176856 5.176473 5.772232 6.334902 6.329204 33 H 3.348088 4.237521 4.660461 4.382068 3.515022 34 H 3.182845 3.590533 4.972470 5.854371 5.615846 35 H 2.705999 3.936621 4.874312 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105492 37 H 8.309223 9.146102 10.504750 11.118315 10.448014 38 H 10.029810 10.650167 12.032743 12.826655 12.324535 39 H 8.139322 8.219537 9.518580 10.628897 10.573998 40 H 5.883815 6.142771 7.490296 8.483729 8.304193 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359489 3.616189 4.721986 5.487678 5.324558 47 H 3.997925 4.616557 5.528317 5.915557 5.449095 48 H 2.664475 3.042591 3.799992 4.217543 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774526 0.000000 33 H 2.902231 4.150439 0.000000 34 H 4.417800 5.331268 5.207683 0.000000 35 H 2.797024 7.017845 4.409609 3.507372 0.000000 36 H 7.756329 9.310293 8.046202 5.279226 5.197183 37 H 9.072865 9.301203 9.026150 5.700331 6.817859 38 H 10.971865 10.242495 10.818321 7.063395 8.931858 39 H 9.411366 8.364173 9.786869 4.994564 8.045869 40 H 7.099413 7.196729 7.761621 2.741969 5.591225 41 H 3.357700 5.078570 4.931277 3.150424 4.414837 42 H 3.376614 7.024965 5.155099 6.903201 5.941829 43 H 2.128704 7.013669 3.759008 6.533451 4.522016 44 H 2.962228 5.150014 2.559368 3.528063 2.456504 45 H 4.131972 4.665054 3.718578 2.379846 3.252113 46 H 4.351666 7.432434 6.365636 2.576278 3.053653 47 H 4.501212 8.585660 6.689820 3.866923 2.513064 48 H 3.200022 7.616000 5.753003 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293864 4.941991 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843070 10.147176 7.398568 5.472353 42 H 10.990459 12.196730 13.897869 11.612043 9.505215 43 H 9.597244 11.068618 13.046741 11.520538 9.212935 44 H 5.528243 6.684855 8.665968 8.017211 5.814961 45 H 4.821002 5.454488 7.177320 6.353705 4.313703 46 H 5.806219 6.818426 8.372640 6.278736 3.955087 47 H 5.431131 6.955509 8.830816 7.476259 5.102190 48 H 6.719077 8.079681 9.865095 7.988518 5.618488 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440122 6.187561 4.648968 4.321501 47 H 4.729872 6.819840 6.074912 4.773850 4.900835 48 H 3.322962 5.107480 4.707071 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246982150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848711375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000015 0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1688. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1688. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 0.000001200 -0.000000276 2 9 0.000001252 0.000001522 0.000000516 3 9 0.000000564 0.000000446 0.000000235 4 8 -0.000000059 -0.000000158 -0.000000026 5 7 0.000001194 -0.000000109 0.000000607 6 7 0.000001249 -0.000000941 0.000000800 7 7 0.000001942 -0.000000552 0.000001159 8 7 -0.000000669 0.000000097 -0.000000239 9 7 -0.000002312 -0.000003101 -0.000000958 10 6 0.000001705 -0.000001094 0.000000984 11 6 0.000001854 0.000000022 0.000000941 12 6 0.000000731 0.000000128 0.000000448 13 6 0.000000347 0.000000496 0.000000140 14 6 -0.000000063 0.000000961 -0.000000118 15 6 -0.000000544 0.000001187 -0.000000439 16 6 -0.000000276 0.000000735 -0.000000277 17 6 -0.000000486 0.000000466 -0.000000375 18 6 -0.000000761 -0.000000047 -0.000000363 19 6 -0.000001959 -0.000002616 -0.000000773 20 6 -0.000001127 -0.000000652 -0.000000603 21 6 -0.000001178 -0.000000880 -0.000000635 22 6 -0.000001588 -0.000001463 -0.000000634 23 6 -0.000001797 -0.000001885 -0.000000822 24 6 -0.000001664 -0.000001695 -0.000000854 25 6 -0.000001391 -0.000001081 -0.000000555 26 6 0.000000594 0.000000736 0.000000251 27 6 0.000000426 0.000000462 0.000000217 28 6 0.000000692 0.000000730 0.000000329 29 6 0.000001137 0.000001267 0.000000494 30 6 0.000001308 0.000001532 0.000000587 31 6 0.000001079 0.000001228 0.000000463 32 1 0.000001744 -0.000001577 0.000001076 33 1 0.000002084 0.000000459 0.000001061 34 1 -0.000000278 -0.000000284 -0.000000122 35 1 0.000000250 0.000001434 0.000000012 36 1 -0.000000753 0.000000545 -0.000000437 37 1 -0.000001013 -0.000000572 -0.000000478 38 1 -0.000001568 -0.000001666 -0.000000679 39 1 -0.000001814 -0.000002057 -0.000000787 40 1 -0.000001260 -0.000000946 -0.000000581 41 1 0.000000122 0.000000020 0.000000056 42 1 0.000001333 0.000001468 0.000000582 43 1 0.000001646 0.000001959 0.000000704 44 1 0.000001116 0.000000614 0.000000513 45 1 0.000000605 -0.000000108 0.000000317 46 1 -0.000000886 0.000000765 -0.000000537 47 1 -0.000000861 0.000001577 -0.000000593 48 1 -0.000000403 0.000001431 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000029 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -7.28D-12 DEPred=-4.76D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.22546577D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75811 0.24189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 0.00000 2.04267 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 -0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 -0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 -0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 0.00000 -0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24577 0.00000 -0.00000 0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 0.00000 -0.00000 0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 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=-3.965627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900791 8.090860 6.694016 2 9 0 -1.723577 11.016838 3.033696 3 9 0 2.311096 9.211234 -0.086303 4 8 0 1.182473 8.320960 4.470136 5 7 0 1.081521 11.278831 4.989414 6 7 0 2.355142 11.067818 5.378255 7 7 0 2.183440 13.004716 4.225259 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564413 4.010993 12.041774 10 6 0 2.971831 12.129541 4.897523 11 6 0 1.001211 12.430692 4.301011 12 6 0 0.044771 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252288 8.309441 4.388234 15 6 0 -1.246119 7.079325 3.480132 16 6 0 -1.420541 7.885672 5.816485 17 6 0 -2.169500 7.369020 8.064579 18 6 0 -0.874053 7.026980 7.792591 19 6 0 2.813713 4.524050 11.323204 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191043 6.311994 10.084737 22 6 0 0.701840 5.700214 10.942723 23 6 0 1.886966 5.155111 10.439300 24 6 0 2.162966 5.231847 9.071945 25 6 0 1.260658 5.843297 8.221569 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216699 9.193199 1.985005 28 6 0 1.305873 9.653691 0.684416 29 6 0 0.399083 10.549144 0.148834 30 6 0 -0.633365 11.001694 0.958253 31 6 0 -0.719156 10.539115 2.255739 32 1 0 4.028187 12.281072 5.043849 33 1 0 0.073626 12.798905 3.895178 34 1 0 1.028595 7.882523 5.322469 35 1 0 -2.084130 8.959716 4.117374 36 1 0 -2.727607 7.220883 8.972589 37 1 0 -1.093621 6.747507 10.489832 38 1 0 0.493922 5.647112 12.001433 39 1 0 3.079438 4.810888 8.684738 40 1 0 1.467123 5.898063 7.163139 41 1 0 1.944567 8.498213 2.371691 42 1 0 0.505974 10.884639 -0.871750 43 1 0 -1.366776 11.708189 0.598863 44 1 0 -0.910061 10.827568 5.197701 45 1 0 0.190127 9.913125 6.237514 46 1 0 -0.388004 6.452607 3.714431 47 1 0 -2.155296 6.497314 3.620379 48 1 0 -1.183245 7.378021 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831679 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655280 4.216188 4.777815 0.000000 5 N 5.378441 3.429584 5.616914 3.004803 0.000000 6 N 6.182098 4.704838 5.771503 3.121708 1.348271 7 N 7.489335 4.542715 5.744247 4.795776 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514179 9 N 9.329667 12.577367 13.255322 9.032118 10.426984 10 C 7.350239 5.172892 5.813055 4.229628 2.074952 11 C 6.307633 3.321075 5.597253 4.117203 1.344296 12 C 3.965828 2.911061 5.887554 2.415682 1.440250 13 C 3.993439 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753690 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296264 17 C 1.712975 6.230185 9.481897 5.006190 5.942423 18 C 2.538971 6.267993 8.774572 4.116114 5.455301 19 C 8.173559 11.465568 12.345006 8.002626 9.420427 20 C 3.976234 7.543412 9.508921 4.793166 6.229244 21 C 4.690851 8.614023 10.868134 6.119333 7.228499 22 C 6.061819 9.833710 11.685734 6.999550 8.167436 23 C 6.750436 10.111322 11.288062 6.793367 8.237108 24 C 6.282526 9.221268 9.986539 5.628555 7.375812 25 C 4.970172 7.911081 9.025915 4.496463 6.326448 26 C 5.198965 2.365698 3.614112 2.345787 2.878112 27 C 6.351666 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068766 1.341734 4.015355 4.606997 29 C 7.731218 3.612043 2.345440 4.924648 4.942609 30 C 6.820055 2.344409 3.600930 4.776706 4.389521 31 C 5.518314 1.357313 4.053500 3.666056 3.355979 32 H 8.263877 6.222683 6.220191 4.910165 3.112923 33 H 6.232683 2.673547 5.807740 4.648882 2.126930 34 H 4.167088 4.757821 5.715339 0.970761 3.413009 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445148 7.119536 10.555261 6.063908 6.844127 37 H 4.413466 8.614987 11.380540 6.625187 7.451089 38 H 6.757563 10.685110 12.732574 8.021471 9.012765 39 H 7.105232 9.670421 9.842995 5.803616 7.712417 40 H 4.909899 7.309906 8.015223 3.633693 5.816050 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498988 2.583733 5.963711 5.902532 43 H 7.251838 2.556107 4.497887 5.740971 5.045339 44 H 3.700207 2.319600 6.396021 3.345315 2.052662 45 H 3.617017 3.891644 6.706849 2.577473 2.053653 46 H 4.227989 4.804098 5.416709 2.555040 5.203606 47 H 3.541524 4.577846 6.407301 3.897240 5.934151 48 H 4.647026 3.727069 4.682896 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675356 0.000000 9 N 9.780777 11.995501 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830619 0.000000 11 C 2.202501 1.316399 5.756771 11.720953 2.080831 12 C 2.435732 3.585620 3.288217 9.919190 3.463119 13 C 3.210725 4.413598 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699125 6.886752 3.135660 10.288712 6.730883 16 C 4.957204 6.459512 1.300712 8.866630 6.176394 17 C 6.431938 8.090089 2.300827 7.744170 7.689349 18 C 5.708335 7.603121 1.376160 6.844831 7.014868 19 C 8.852887 11.076992 6.466732 1.158931 9.957804 20 C 6.183379 8.269090 2.455416 5.378751 7.478788 21 C 7.159042 9.206746 3.726274 4.819549 8.411588 22 C 7.906193 10.033704 4.865290 3.500815 9.112275 23 C 7.797016 10.015912 5.071484 2.586650 8.973901 24 C 6.909329 9.160146 4.230316 3.503487 8.102978 25 C 6.047970 8.252753 2.851619 4.822716 7.313977 26 C 3.660012 4.168026 4.416994 11.331585 4.287134 27 C 4.040346 4.525593 5.179528 11.554463 4.492812 28 C 5.013267 4.953490 6.521648 12.881407 5.162899 29 C 5.607320 5.082421 7.185223 13.935880 5.627320 30 C 5.335913 4.756030 6.661275 13.759930 5.457777 31 C 4.413722 4.287571 5.338181 12.519259 4.809560 32 H 2.093536 2.144024 6.855707 10.843443 1.077154 33 H 3.225135 2.145373 6.092412 12.481187 3.138843 34 H 3.450933 5.364177 1.995170 8.158932 4.689766 35 H 5.073564 5.880971 3.315368 10.917509 6.018236 36 H 7.317956 8.950321 3.339809 7.701481 8.554804 37 H 7.529095 9.441222 4.069135 5.620882 8.761741 38 H 8.758691 10.837790 5.823073 3.479429 9.931136 39 H 7.113832 9.371691 4.865505 3.484928 8.241193 40 H 5.540826 7.723262 2.495558 5.635666 6.799153 41 H 3.976289 4.878663 4.934906 10.782836 4.541106 42 H 6.520394 5.769586 8.253938 14.945239 6.396464 43 H 6.091415 5.237916 7.413482 14.645944 6.122052 44 H 3.279005 3.905812 3.767056 10.645560 4.105402 45 H 2.599795 4.192899 2.687524 8.939262 3.800783 46 H 5.620794 7.057152 2.928837 9.535603 6.701923 47 H 6.657604 7.844539 3.443104 10.479349 7.722727 48 H 5.898799 6.796930 4.135809 11.232172 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059630 4.642819 4.775274 3.903996 4.685479 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728996 8.843302 8.894511 8.885683 9.193772 20 C 7.539330 5.241585 5.256565 4.914255 5.440700 21 C 8.503612 6.289248 6.503706 6.129126 6.732221 22 C 9.460513 7.365743 7.566230 7.320384 7.834971 23 C 9.560190 7.552858 7.595952 7.511333 7.870759 24 C 8.714061 6.707603 6.562478 6.562979 6.804661 25 C 7.670193 5.508688 5.308917 5.204923 5.503901 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569936 4.767813 3.792909 4.697814 4.577778 29 C 4.598191 5.104471 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661542 2.620550 1.920116 2.501496 3.035401 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929050 5.585200 5.825823 4.937391 5.690512 37 H 8.659585 6.449453 6.798036 6.300342 7.019206 38 H 10.274765 8.229354 8.528021 8.252154 8.814281 39 H 9.033134 7.165589 6.900378 7.033042 7.137519 40 H 7.147314 5.020262 4.586428 4.572750 4.724575 41 H 4.480691 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040623 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088582 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727867 10.277351 6.743691 27 C 4.831656 7.194109 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908975 8.511964 12.922799 9.527378 30 C 5.825088 8.127478 7.909770 12.699387 9.051040 31 C 4.495733 6.774632 6.558645 11.440328 7.717163 32 H 7.043092 8.465482 7.693701 10.053688 7.990198 33 H 5.483048 7.204108 7.028730 11.452374 8.019253 34 H 2.498465 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821045 2.725003 2.720556 4.572256 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583378 2.142896 41 H 4.854458 7.114042 6.284529 9.832547 6.940994 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672351 8.596873 13.568339 9.808873 44 H 3.049301 4.665483 4.602089 9.545817 5.747071 45 H 2.623372 3.921540 3.446821 7.860635 4.308939 46 H 2.745621 4.789293 4.146991 8.477249 5.020537 47 H 2.700053 4.528906 4.396531 9.376478 5.559687 48 H 3.427317 5.715040 5.377686 10.154598 6.478357 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012194 9.055094 9.015266 7.911968 6.700161 27 C 8.711414 9.628434 9.393110 8.173888 7.079442 28 C 10.088297 11.010346 10.757911 9.520397 8.445698 29 C 10.817757 11.836884 11.713372 10.535979 9.383835 30 C 10.270426 11.383238 11.420370 10.341306 9.107806 31 C 8.912950 10.044795 10.136570 9.106833 7.846114 32 H 8.879321 9.442934 9.191030 8.330437 7.694288 33 H 8.969989 10.022672 10.224545 9.403437 8.276907 34 H 5.160744 6.037922 5.861530 4.729847 3.552052 35 H 6.797325 8.060482 8.379222 7.515491 6.143622 36 H 2.914981 4.237331 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296473 9.101416 8.733039 7.457228 6.460447 42 H 11.892835 12.903426 12.754391 11.557541 10.424640 43 H 10.976478 12.139620 12.262295 11.233664 9.970256 44 H 6.692572 7.867227 8.214286 7.467621 6.220832 45 H 5.283423 6.336360 6.570614 5.817255 4.652527 46 H 6.374901 7.348610 7.216845 6.058107 4.837730 47 H 6.758740 7.900337 8.039843 7.068831 5.767793 48 H 7.786843 8.873839 8.856168 7.736174 6.465993 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515015 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235667 8.262803 9.533170 9.935399 9.105490 37 H 8.309219 9.146096 10.504745 11.118311 10.448011 38 H 10.029808 10.650163 12.032740 12.826653 12.324535 39 H 8.139329 8.219542 9.518584 10.628902 10.574004 40 H 5.883822 6.142777 7.490301 8.483734 8.304199 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359489 3.616190 4.721986 5.487677 5.324557 47 H 3.997924 4.616557 5.528317 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756327 9.310277 8.046200 5.279223 5.197183 37 H 9.072861 9.301182 9.026148 5.700325 6.817859 38 H 10.971865 10.242481 10.818325 7.063391 8.931858 39 H 9.411373 8.364201 9.786890 4.994572 8.045870 40 H 7.099420 7.196753 7.761638 2.741980 5.591226 41 H 3.357700 5.078576 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155089 6.903201 5.941829 43 H 2.128704 7.013681 3.759004 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379849 3.252111 46 H 4.351666 7.432436 6.365632 2.576276 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616004 5.752998 3.671862 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279479 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293863 4.941991 4.287730 0.000000 40 H 4.756020 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843064 10.147171 7.398572 5.472359 42 H 10.990458 12.196726 13.897866 11.612047 9.505219 43 H 9.597242 11.068615 13.046741 11.520545 9.212941 44 H 5.528239 6.684852 8.665972 8.017230 5.814979 45 H 4.820993 5.454480 7.177320 6.353727 4.313725 46 H 5.806222 6.818425 8.372635 6.278722 3.955073 47 H 5.431136 6.955511 8.830814 7.476243 5.102174 48 H 6.719079 8.079681 9.865092 7.988507 5.618478 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380583 6.440121 6.187560 4.648969 4.321500 47 H 4.729873 6.819839 6.074911 4.773851 4.900834 48 H 3.322963 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245941339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847670568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000006 0.000004 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 987. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 0.000001159 -0.000000211 2 9 0.000001211 0.000001546 0.000000541 3 9 0.000000545 0.000000452 0.000000249 4 8 -0.000000054 -0.000000123 -0.000000020 5 7 0.000001340 -0.000000285 0.000000733 6 7 0.000001133 -0.000000871 0.000000655 7 7 0.000002155 -0.000000517 0.000001179 8 7 -0.000000603 0.000000141 -0.000000371 9 7 -0.000002372 -0.000003035 -0.000001012 10 6 0.000001634 -0.000001088 0.000001000 11 6 0.000001836 -0.000000023 0.000001007 12 6 0.000000832 0.000000181 0.000000412 13 6 0.000000340 0.000000392 0.000000135 14 6 -0.000000062 0.000000994 -0.000000119 15 6 -0.000000579 0.000001215 -0.000000405 16 6 -0.000000249 0.000000676 -0.000000244 17 6 -0.000000703 0.000000494 -0.000000360 18 6 -0.000000790 0.000000007 -0.000000450 19 6 -0.000001939 -0.000002651 -0.000000762 20 6 -0.000001105 -0.000000683 -0.000000494 21 6 -0.000001202 -0.000000901 -0.000000559 22 6 -0.000001562 -0.000001486 -0.000000660 23 6 -0.000001780 -0.000001893 -0.000000786 24 6 -0.000001609 -0.000001722 -0.000000760 25 6 -0.000001345 -0.000001074 -0.000000632 26 6 0.000000605 0.000000721 0.000000303 27 6 0.000000478 0.000000436 0.000000166 28 6 0.000000688 0.000000730 0.000000332 29 6 0.000001156 0.000001261 0.000000495 30 6 0.000001329 0.000001543 0.000000532 31 6 0.000001050 0.000001266 0.000000435 32 1 0.000001716 -0.000001576 0.000001060 33 1 0.000001962 0.000000517 0.000001011 34 1 -0.000000288 -0.000000287 -0.000000117 35 1 0.000000249 0.000001435 0.000000005 36 1 -0.000000737 0.000000550 -0.000000456 37 1 -0.000001011 -0.000000589 -0.000000489 38 1 -0.000001572 -0.000001680 -0.000000684 39 1 -0.000001804 -0.000002038 -0.000000787 40 1 -0.000001253 -0.000000927 -0.000000605 41 1 0.000000112 0.000000019 0.000000057 42 1 0.000001331 0.000001468 0.000000589 43 1 0.000001648 0.000001961 0.000000714 44 1 0.000001028 0.000000637 0.000000505 45 1 0.000000607 -0.000000122 0.000000344 46 1 -0.000000865 0.000000753 -0.000000532 47 1 -0.000000848 0.000001580 -0.000000597 48 1 -0.000000402 0.000001436 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000021 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -5.00D-12 DEPred=-3.97D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.27709682D-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= 1.67554885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 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-0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.035034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090836 6.694008 2 9 0 -1.723569 11.016849 3.033707 3 9 0 2.311083 9.211228 -0.086311 4 8 0 1.182467 8.320946 4.470128 5 7 0 1.081535 11.278818 4.989413 6 7 0 2.355159 11.067793 5.378239 7 7 0 2.183458 13.004703 4.225262 8 7 0 -0.474356 7.323291 6.509526 9 7 0 3.564424 4.011031 12.041787 10 6 0 2.971849 12.129517 4.897510 11 6 0 1.001226 12.430686 4.301021 12 6 0 0.044781 10.309815 5.235368 13 6 0 0.064244 9.133169 4.230339 14 6 0 -1.252293 8.309444 4.388234 15 6 0 -1.246136 7.079331 3.480126 16 6 0 -1.420545 7.885669 5.816483 17 6 0 -2.169511 7.368997 8.064571 18 6 0 -0.874059 7.026973 7.792589 19 6 0 2.813722 4.524080 11.323214 20 6 0 0.071478 6.388578 8.713488 21 6 0 -0.191063 6.311966 10.084733 22 6 0 0.701823 5.700195 10.942722 23 6 0 1.886971 5.155131 10.439307 24 6 0 2.162988 5.231896 9.071957 25 6 0 1.260676 5.843336 8.221578 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216692 9.193193 1.985000 28 6 0 1.305864 9.653690 0.684412 29 6 0 0.399079 10.549151 0.148837 30 6 0 -0.633363 11.001705 0.958260 31 6 0 -0.719154 10.539122 2.255745 32 1 0 4.028208 12.281040 5.043826 33 1 0 0.073639 12.798908 3.895201 34 1 0 1.028592 7.882513 5.322464 35 1 0 -2.084132 8.959725 4.117380 36 1 0 -2.727622 7.220852 8.972577 37 1 0 -1.093659 6.747447 10.489822 38 1 0 0.493892 5.647070 12.001428 39 1 0 3.079476 4.810966 8.684756 40 1 0 1.467155 5.898124 7.163152 41 1 0 1.944556 8.498200 2.371681 42 1 0 0.505970 10.884649 -0.871747 43 1 0 -1.366770 11.708207 0.598875 44 1 0 -0.910048 10.827565 5.197708 45 1 0 0.190140 9.913114 6.237514 46 1 0 -0.388023 6.452608 3.714419 47 1 0 -2.155316 6.497325 3.620376 48 1 0 -1.183267 7.378032 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831690 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655286 4.216188 4.777814 0.000000 5 N 5.378465 3.429580 5.616911 3.004804 0.000000 6 N 6.182123 4.704832 5.771489 3.121705 1.348271 7 N 7.489359 4.542711 5.744250 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329668 12.577355 13.255326 9.032115 10.426957 10 C 7.350264 5.172885 5.813045 4.229628 2.074951 11 C 6.307655 3.321073 5.597260 4.117209 1.344296 12 C 3.965849 2.911060 5.887554 2.415683 1.440250 13 C 3.993447 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063802 5.790718 2.436165 3.824311 15 C 3.753677 3.991400 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108104 2.962738 4.296267 17 C 1.712975 6.230191 9.481900 5.006195 5.942441 18 C 2.538971 6.267993 8.774575 4.116117 5.455303 19 C 8.173560 11.465556 12.345010 8.002623 9.420403 20 C 3.976234 7.543408 9.508924 4.793167 6.229237 21 C 4.690851 8.614027 10.868146 6.119344 7.228514 22 C 6.061819 9.833710 11.685745 6.999559 8.167442 23 C 6.750437 10.111312 11.288065 6.793365 8.237087 24 C 6.282528 9.221251 9.986535 5.628542 7.375769 25 C 4.970174 7.911065 9.025911 4.496448 6.326408 26 C 5.198972 2.365698 3.614112 2.345787 2.878110 27 C 6.351669 3.615334 2.342722 2.633979 3.659863 28 C 7.500253 4.068766 1.341734 4.015355 4.606994 29 C 7.731222 3.612043 2.345440 4.924647 4.942605 30 C 6.820061 2.344409 3.600930 4.776706 4.389517 31 C 5.518322 1.357313 4.053500 3.666055 3.355976 32 H 8.263903 6.222676 6.220175 4.910164 3.112923 33 H 6.232701 2.673548 5.807757 4.648891 2.126930 34 H 4.167094 4.757821 5.715340 0.970761 3.413006 35 H 2.839178 2.352894 6.087050 3.347109 4.019960 36 H 2.445147 7.119543 10.555264 6.063914 6.844148 37 H 4.413465 8.615001 11.380557 6.625207 7.451127 38 H 6.757562 10.685115 12.732589 8.021485 9.012783 39 H 7.105234 9.670397 9.842984 5.803593 7.712356 40 H 4.909902 7.309882 8.015209 3.633661 5.815988 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902528 43 H 7.251845 2.556108 4.497887 5.740971 5.045334 44 H 3.700230 2.319600 6.396021 3.345315 2.052662 45 H 3.617044 3.891644 6.706848 2.577473 2.053653 46 H 4.227978 4.804097 5.416706 2.555039 5.203606 47 H 3.541502 4.577847 6.407302 3.897239 5.934151 48 H 4.647014 3.727067 4.682898 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675349 0.000000 9 N 9.780750 11.995468 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830588 0.000000 11 C 2.202501 1.316399 5.756763 11.720922 2.080831 12 C 2.435731 3.585620 3.288207 9.919168 3.463119 13 C 3.210721 4.413600 2.959805 9.975283 4.228165 14 C 4.647829 5.820344 2.465272 10.012691 5.718015 15 C 5.699121 6.886753 3.135670 10.288731 6.730880 16 C 4.957208 6.459515 1.300712 8.866631 6.176398 17 C 6.431960 8.090106 2.300827 7.744171 7.689370 18 C 5.708342 7.603123 1.376160 6.844832 7.014874 19 C 8.852863 11.076963 6.466732 1.158931 9.957778 20 C 6.183376 8.269083 2.455417 5.378752 7.478784 21 C 7.159066 9.206763 3.726276 4.819549 8.411611 22 C 7.906206 10.033710 4.865292 3.500815 9.112288 23 C 7.796998 10.015889 5.071485 2.586650 8.973880 24 C 6.909282 9.160098 4.230315 3.503487 8.102928 25 C 6.047927 8.252711 2.851617 4.822717 7.313932 26 C 3.660003 4.168027 4.416992 11.331579 4.287128 27 C 4.040335 4.525597 5.179529 11.554463 4.492805 28 C 5.013254 4.953492 6.521648 12.881407 5.162889 29 C 5.607307 5.082420 7.185223 13.935877 5.627309 30 C 5.335901 4.756026 6.661274 13.759923 5.457766 31 C 4.413713 4.287568 5.338179 12.519251 4.809551 32 H 2.093536 2.144024 6.855701 10.843412 1.077154 33 H 3.225135 2.145373 6.092403 12.481155 3.138843 34 H 3.450927 5.364177 1.995169 8.158929 4.689762 35 H 5.073561 5.880970 3.315367 10.917508 6.018233 36 H 7.317983 8.950342 3.339809 7.701483 8.554831 37 H 7.529145 9.441264 4.069139 5.620881 8.761792 38 H 8.758720 10.837811 5.823075 3.479428 9.931165 39 H 7.113759 9.371619 4.865503 3.484929 8.241116 40 H 5.540753 7.723196 2.495555 5.635666 6.799080 41 H 3.976279 4.878668 4.934907 10.782839 4.541102 42 H 6.520381 5.769584 8.253938 14.945237 6.396451 43 H 6.091404 5.237910 7.413480 14.645935 6.122041 44 H 3.279005 3.905811 3.767045 10.645536 4.105402 45 H 2.599797 4.192899 2.687513 8.939237 3.800785 46 H 5.620790 7.057154 2.928851 9.535628 6.701921 47 H 6.657601 7.844541 3.443115 10.479373 7.722725 48 H 5.898794 6.796932 4.135818 11.232192 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561002 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477734 17 C 7.059644 4.642832 4.775281 3.903996 4.685474 18 C 6.701332 4.261537 4.243360 3.657516 4.328801 19 C 10.728968 8.843282 8.894504 8.885686 9.193790 20 C 7.539321 5.241577 5.256563 4.914257 5.440710 21 C 8.503623 6.289258 6.503714 6.129129 6.732225 22 C 9.460515 7.365744 7.566234 7.320387 7.834979 23 C 9.560167 7.552841 7.595946 7.511335 7.870775 24 C 8.714017 6.707569 6.562463 6.562980 6.804683 25 C 7.670153 5.508655 5.308901 5.204923 5.503921 26 C 3.274631 2.526941 1.516902 2.515738 3.005706 27 C 3.986445 3.631131 2.524537 3.557026 3.573421 28 C 4.569943 4.767812 3.792909 4.697815 4.577777 29 C 4.598195 5.104470 4.333103 5.071076 5.083687 30 C 3.985965 4.385458 3.832047 4.404096 4.703224 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126779 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929067 5.585216 5.825830 4.937391 5.690505 37 H 8.659619 6.449481 6.798054 6.300348 7.019205 38 H 10.274780 8.229365 8.528030 8.252158 8.814287 39 H 9.033071 7.165542 6.900354 7.033041 7.137546 40 H 7.147255 5.020211 4.586400 4.572749 4.724603 41 H 4.480700 3.884816 2.719075 3.784436 3.663653 42 H 5.421535 6.151421 5.412401 6.114783 6.040622 43 H 4.453680 5.044308 4.676125 5.091555 5.453682 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521081 4.934833 3.752698 2.447982 2.416780 25 C 4.140598 3.757456 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727868 10.277347 6.743691 27 C 4.831657 7.194112 6.541547 10.561883 7.379020 28 C 6.074320 8.471411 7.885295 11.906747 8.755040 29 C 6.521303 8.908978 8.511966 12.922797 9.527379 30 C 5.825089 8.127483 7.909771 12.699381 9.051039 31 C 4.495734 6.774636 6.558646 11.440321 7.717161 32 H 7.043096 8.465506 7.693708 10.053661 7.990196 33 H 5.483049 7.204118 7.028727 11.452345 8.019241 34 H 2.498468 4.243904 3.233195 7.104559 3.827134 35 H 2.116813 4.256528 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720556 4.572256 2.154459 38 H 6.850542 5.055451 4.635704 2.665088 3.396883 39 H 6.158813 5.871969 4.619209 2.667282 3.396724 40 H 3.755352 4.025092 2.674281 4.583378 2.142896 41 H 4.854458 7.114046 6.284532 9.832549 6.940997 42 H 7.578770 9.968741 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596873 13.568332 9.808871 44 H 3.049302 4.665495 4.602087 9.545795 5.747061 45 H 2.623376 3.921558 3.446822 7.860611 4.308930 46 H 2.745622 4.789290 4.146999 8.477273 5.020552 47 H 2.700051 4.528895 4.396534 9.376500 5.559697 48 H 3.427317 5.715035 5.377691 10.154617 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012202 9.055100 9.015262 7.911956 6.700149 27 C 8.711425 9.628443 9.393110 8.173880 7.079433 28 C 10.088307 11.010354 10.757912 9.520390 8.445691 29 C 10.817765 11.836891 11.713370 10.535969 9.383826 30 C 10.270432 11.383242 11.420366 10.341293 9.107795 31 C 8.912956 10.044798 10.136564 9.106819 7.846101 32 H 8.879349 9.442951 9.191011 8.330385 7.694242 33 H 8.969994 10.022669 10.224521 9.403396 8.276870 34 H 5.160754 6.037930 5.861528 4.729834 3.552037 35 H 6.797326 8.060482 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296485 9.101426 8.733042 7.457222 6.460440 42 H 11.892844 12.903433 12.754390 11.557533 10.424632 43 H 10.976484 12.139623 12.262289 11.233651 9.970244 44 H 6.692577 7.867225 8.214267 7.467588 6.220801 45 H 5.283434 6.336362 6.570593 5.817216 4.652488 46 H 6.374910 7.348623 7.216867 6.058136 4.837758 47 H 6.758739 7.900343 8.039862 7.068861 5.767821 48 H 7.786849 8.873848 8.856185 7.736196 6.466013 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176854 5.176470 5.772228 6.334899 6.329202 33 H 3.348091 4.237525 4.660466 4.382073 3.515026 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235673 8.262807 9.533173 9.935403 9.105495 37 H 8.309236 9.146114 10.504762 11.118327 10.448027 38 H 10.029818 10.650176 12.032753 12.826664 12.324543 39 H 8.139308 8.219526 9.518569 10.628885 10.573985 40 H 5.883799 6.142757 7.490284 8.483717 8.304179 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359486 3.616187 4.721982 5.487674 5.324555 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042592 3.799993 4.217542 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902235 4.150439 0.000000 34 H 4.417800 5.331263 5.207682 0.000000 35 H 2.797025 7.017844 4.409611 3.507373 0.000000 36 H 7.756333 9.310307 8.046212 5.279230 5.197182 37 H 9.072877 9.301239 9.026173 5.700344 6.817862 38 H 10.971873 10.242518 10.818333 7.063404 8.931859 39 H 9.411352 8.364117 9.786833 4.994550 8.045867 40 H 7.099398 7.196676 7.761586 2.741947 5.591223 41 H 3.357700 5.078567 4.931280 3.150425 4.414838 42 H 3.376614 7.024961 5.155103 6.903202 5.941830 43 H 2.128704 7.013667 3.759012 6.533451 4.522016 44 H 2.962227 5.150014 2.559367 3.528062 2.456503 45 H 4.131972 4.665055 3.718577 2.379844 3.252112 46 H 4.351664 7.432432 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200020 7.615999 5.753005 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469163 0.000000 41 H 8.187350 8.843082 10.147187 7.398557 5.472340 42 H 10.990461 12.196742 13.897877 11.612032 9.505204 43 H 9.597247 11.068630 13.046748 11.520525 9.212921 44 H 5.528254 6.684875 8.665978 8.017185 5.814934 45 H 4.821014 5.454513 7.177332 6.353673 4.313666 46 H 5.806217 6.818427 8.372645 6.278757 3.955111 47 H 5.431122 6.955500 8.830814 7.476282 5.102215 48 H 6.719072 8.079681 9.865099 7.988535 5.618504 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118871 1.768568 0.000000 46 H 3.380579 6.440118 6.187558 4.648968 4.321503 47 H 4.729872 6.819840 6.074912 4.773851 4.900836 48 H 3.322965 5.107479 4.707068 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246717234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848446480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3469 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3140 1779. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000001162 -0.000000299 2 9 0.000001310 0.000001492 0.000000473 3 9 0.000000598 0.000000431 0.000000197 4 8 -0.000000020 -0.000000143 0.000000012 5 7 0.000000996 -0.000000054 0.000000614 6 7 0.000001240 -0.000001025 0.000000743 7 7 0.000001962 -0.000000698 0.000001092 8 7 -0.000000588 0.000000099 -0.000000429 9 7 -0.000002321 -0.000003077 -0.000000974 10 6 0.000001760 -0.000000815 0.000001026 11 6 0.000001881 -0.000000078 0.000001016 12 6 0.000000813 0.000000162 0.000000416 13 6 0.000000249 0.000000520 0.000000087 14 6 -0.000000020 0.000001001 -0.000000045 15 6 -0.000000618 0.000001197 -0.000000428 16 6 -0.000000509 0.000000816 -0.000000308 17 6 -0.000000604 0.000000552 -0.000000403 18 6 -0.000000780 -0.000000103 -0.000000198 19 6 -0.000001970 -0.000002648 -0.000000773 20 6 -0.000001087 -0.000000665 -0.000000576 21 6 -0.000001185 -0.000000869 -0.000000610 22 6 -0.000001596 -0.000001443 -0.000000651 23 6 -0.000001770 -0.000001890 -0.000000797 24 6 -0.000001685 -0.000001691 -0.000000867 25 6 -0.000001347 -0.000001119 -0.000000575 26 6 0.000000585 0.000000765 0.000000158 27 6 0.000000346 0.000000462 0.000000350 28 6 0.000000718 0.000000726 0.000000310 29 6 0.000001116 0.000001298 0.000000458 30 6 0.000001240 0.000001518 0.000000732 31 6 0.000001113 0.000001206 0.000000472 32 1 0.000001752 -0.000001592 0.000001088 33 1 0.000002123 0.000000466 0.000001070 34 1 -0.000000271 -0.000000304 -0.000000141 35 1 0.000000291 0.000001382 0.000000027 36 1 -0.000000737 0.000000523 -0.000000420 37 1 -0.000001015 -0.000000548 -0.000000476 38 1 -0.000001562 -0.000001661 -0.000000662 39 1 -0.000001806 -0.000002075 -0.000000787 40 1 -0.000001265 -0.000000955 -0.000000606 41 1 0.000000133 0.000000028 0.000000063 42 1 0.000001348 0.000001470 0.000000553 43 1 0.000001651 0.000001956 0.000000694 44 1 0.000001125 0.000000615 0.000000519 45 1 0.000000612 -0.000000130 0.000000328 46 1 -0.000000870 0.000000749 -0.000000545 47 1 -0.000000822 0.000001587 -0.000000603 48 1 -0.000000384 0.000001402 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 RMS 0.000001038 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 0.000000053 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 5.91D-12 DEPred=-5.04D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.71513116D-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= 1.67554879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 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-0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.200288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900768 8.090906 6.694031 2 9 0 -1.723593 11.016817 3.033676 3 9 0 2.311123 9.211244 -0.086287 4 8 0 1.182483 8.320987 4.470152 5 7 0 1.081493 11.278855 4.989417 6 7 0 2.355109 11.067864 5.378287 7 7 0 2.183407 13.004740 4.225254 8 7 0 -0.474351 7.323277 6.509522 9 7 0 3.564393 4.010922 12.041750 10 6 0 2.971795 12.129587 4.897551 11 6 0 1.001184 12.430703 4.300992 12 6 0 0.044750 10.309838 5.235363 13 6 0 0.064246 9.133185 4.230343 14 6 0 -1.252278 8.309436 4.388233 15 6 0 -1.246087 7.079312 3.480141 16 6 0 -1.420533 7.885676 5.816486 17 6 0 -2.169478 7.369065 8.064595 18 6 0 -0.874043 7.026993 7.792595 19 6 0 2.813699 4.523994 11.323186 20 6 0 0.071487 6.388576 8.713487 21 6 0 -0.191004 6.312048 10.084745 22 6 0 0.701872 5.700250 10.942726 23 6 0 1.886958 5.155075 10.439287 24 6 0 2.162926 5.231756 9.071922 25 6 0 1.260625 5.843224 8.221552 26 6 0 0.183190 9.635533 2.803988 27 6 0 1.216714 9.193209 1.985015 28 6 0 1.305889 9.653694 0.684423 29 6 0 0.399090 10.549131 0.148830 30 6 0 -0.633368 11.001673 0.958239 31 6 0 -0.719161 10.539102 2.255727 32 1 0 4.028146 12.281134 5.043896 33 1 0 0.073603 12.798898 3.895134 34 1 0 1.028600 7.882540 5.322479 35 1 0 -2.084126 8.959697 4.117363 36 1 0 -2.727579 7.220946 8.972611 37 1 0 -1.093549 6.747619 10.489851 38 1 0 0.493981 5.647191 12.001444 39 1 0 3.079367 4.810740 8.684704 40 1 0 1.467063 5.897949 7.163115 41 1 0 1.944588 8.498236 2.371710 42 1 0 0.505984 10.884620 -0.871756 43 1 0 -1.366787 11.708156 0.598840 44 1 0 -0.910087 10.827572 5.197686 45 1 0 0.190101 9.913145 6.237513 46 1 0 -0.387967 6.452605 3.714455 47 1 0 -2.155259 6.497292 3.620384 48 1 0 -1.183205 7.377999 2.435297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831656 0.000000 3 F 8.625061 5.410470 0.000000 4 O 4.655268 4.216188 4.777815 0.000000 5 N 5.378395 3.429591 5.616918 3.004799 0.000000 6 N 6.182047 4.704850 5.771528 3.121713 1.348271 7 N 7.489290 4.542724 5.744241 4.795766 2.185598 8 N 2.551627 5.223442 7.404591 2.810614 4.514195 9 N 9.329666 12.577391 13.255313 9.032124 10.427034 10 C 7.350189 5.172905 5.813076 4.229627 2.074952 11 C 6.307591 3.321080 5.597238 4.117190 1.344296 12 C 3.965785 2.911062 5.887555 2.415681 1.440249 13 C 3.993421 2.859450 4.867016 1.402722 2.492966 14 C 2.842882 3.063801 5.790718 2.436166 3.824311 15 C 3.753716 3.991402 5.469761 2.901694 5.033061 16 C 1.733003 4.199991 7.108102 2.962736 4.296258 17 C 1.712976 6.230174 9.481893 5.006179 5.942389 18 C 2.538971 6.267994 8.774567 4.116109 5.455296 19 C 8.173559 11.465589 12.344997 8.002630 9.420472 20 C 3.976234 7.543420 9.508914 4.793164 6.229257 21 C 4.690853 8.614016 10.868113 6.119311 7.228471 22 C 6.061820 9.833710 11.685713 6.999534 8.167425 23 C 6.750435 10.111340 11.288053 6.793369 8.237144 24 C 6.282524 9.221301 9.986545 5.628580 7.375890 25 C 4.970170 7.911111 9.025923 4.496490 6.326521 26 C 5.198953 2.365698 3.614112 2.345787 2.878116 27 C 6.351659 3.615334 2.342722 2.633980 3.659868 28 C 7.500244 4.068766 1.341734 4.015355 4.607003 29 C 7.731210 3.612042 2.345440 4.924648 4.942616 30 C 6.820042 2.344409 3.600930 4.776706 4.389530 31 C 5.518298 1.357313 4.053500 3.666055 3.355987 32 H 8.263825 6.222699 6.220223 4.910167 3.112924 33 H 6.232648 2.673543 5.807707 4.648865 2.126929 34 H 4.167075 4.757823 5.715336 0.970761 3.413016 35 H 2.839177 2.352893 6.087049 3.347111 4.019964 36 H 2.445149 7.119522 10.555257 6.063895 6.844085 37 H 4.413469 8.614961 11.380506 6.625148 7.451018 38 H 6.757566 10.685101 12.732545 8.021445 9.012731 39 H 7.105229 9.670467 9.843013 5.803658 7.712532 40 H 4.909894 7.309950 8.015247 3.633752 5.816165 41 H 6.505833 4.498555 2.585436 2.239571 3.915247 42 H 8.755110 4.498987 2.583733 5.963711 5.902540 43 H 7.251824 2.556107 4.497887 5.740971 5.045348 44 H 3.700162 2.319601 6.396021 3.345314 2.052662 45 H 3.616966 3.891644 6.706851 2.577471 2.053652 46 H 4.228011 4.804101 5.416716 2.555042 5.203607 47 H 3.541567 4.577846 6.407302 3.897241 5.934151 48 H 4.647050 3.727073 4.682895 3.259807 5.183537 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827780 6.675370 0.000000 9 N 9.780825 11.995561 7.608462 0.000000 10 C 1.318585 1.356256 6.129843 10.830673 0.000000 11 C 2.202500 1.316399 5.756787 11.721010 2.080831 12 C 2.435732 3.585620 3.288235 9.919231 3.463119 13 C 3.210733 4.413594 2.959815 9.975303 4.228171 14 C 4.647835 5.820342 2.465268 10.012685 5.718020 15 C 5.699133 6.886750 3.135640 10.288677 6.730888 16 C 4.957198 6.459506 1.300712 8.866630 6.176388 17 C 6.431893 8.090054 2.300828 7.744170 7.689306 18 C 5.708322 7.603116 1.376160 6.844831 7.014857 19 C 8.852929 11.077046 6.466731 1.158931 9.957852 20 C 6.183383 8.269103 2.455416 5.378751 7.478794 21 C 7.158996 9.206714 3.726271 4.819549 8.411542 22 C 7.906165 10.033690 4.865287 3.500815 9.112248 23 C 7.797048 10.015954 5.071483 2.586650 8.973937 24 C 6.909416 9.160234 4.230318 3.503487 8.103068 25 C 6.048050 8.252831 2.851621 4.822716 7.314058 26 C 3.660030 4.168024 4.416997 11.331594 4.287147 27 C 4.040368 4.525587 5.179528 11.554463 4.492827 28 C 5.013292 4.953487 6.521646 12.881405 5.162919 29 C 5.607345 5.082425 7.185223 13.935884 5.627344 30 C 5.335935 4.756037 6.661277 13.759942 5.457798 31 C 4.413741 4.287576 5.338186 12.519274 4.809577 32 H 2.093536 2.144024 6.855718 10.843497 1.077154 33 H 3.225135 2.145373 6.092429 12.481246 3.138842 34 H 3.450946 5.364179 1.995171 8.158938 4.689774 35 H 5.073569 5.880974 3.315369 10.917512 6.018241 36 H 7.317900 8.950277 3.339809 7.701479 8.554750 37 H 7.529000 9.441142 4.069129 5.620883 8.761645 38 H 8.758635 10.837749 5.823069 3.479429 9.931078 39 H 7.113967 9.371823 4.865508 3.484927 8.241336 40 H 5.540962 7.723384 2.495563 5.635667 6.799288 41 H 3.976307 4.878652 4.934904 10.782830 4.541116 42 H 6.520421 5.769591 8.253938 14.945241 6.396489 43 H 6.091436 5.237928 7.413485 14.645959 6.122075 44 H 3.279003 3.905815 3.767076 10.645605 4.105402 45 H 2.599789 4.192900 2.687545 8.939309 3.800780 46 H 5.620802 7.057149 2.928810 9.535555 6.701928 47 H 6.657610 7.844538 3.443083 10.479306 7.722731 48 H 5.898810 6.796929 4.135792 11.232134 6.775272 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428771 1.547565 0.000000 14 C 4.697930 2.530122 1.561002 0.000000 15 C 5.861861 3.896583 2.549151 1.529011 0.000000 16 C 5.368306 2.891595 2.505334 1.499263 2.477733 17 C 7.059602 4.642791 4.775262 3.903997 4.685491 18 C 6.701332 4.261536 4.243356 3.657513 4.328789 19 C 10.729047 8.843339 8.894523 8.885679 9.193739 20 C 7.539347 5.241599 5.256568 4.914253 5.440682 21 C 8.503591 6.289230 6.503690 6.129120 6.732213 22 C 9.460508 7.365739 7.566220 7.320378 7.834955 23 C 9.560232 7.552890 7.595961 7.511329 7.870729 24 C 8.714141 6.707665 6.562507 6.562978 6.804619 25 C 7.670266 5.508749 5.308946 5.204922 5.503861 26 C 3.274617 2.526942 1.516902 2.515738 3.005708 27 C 3.986424 3.631132 2.524537 3.557026 3.573423 28 C 4.569924 4.767814 3.792909 4.697814 4.577779 29 C 4.598183 5.104472 4.333103 5.071075 5.083689 30 C 3.985961 4.385460 3.832046 4.404095 4.703226 31 C 3.274271 3.084534 2.547438 3.131007 3.707693 32 H 3.120381 4.448607 5.126788 6.639816 7.571117 33 H 1.077356 2.827095 3.681019 4.707056 5.884511 34 H 4.661542 2.620559 1.920118 2.501492 3.035389 35 H 4.647660 2.757702 2.158325 1.090038 2.155043 36 H 7.929015 5.585167 5.825809 4.937393 5.690528 37 H 8.659522 6.449401 6.798003 6.300334 7.019210 38 H 10.274738 8.229334 8.528002 8.252148 8.814272 39 H 9.033250 7.165677 6.900421 7.033042 7.137467 40 H 7.147424 5.020356 4.586480 4.572752 4.724521 41 H 4.480674 3.884816 2.719074 3.784437 3.663655 42 H 5.421524 6.151424 5.412401 6.114781 6.040624 43 H 4.453683 5.044311 4.676125 5.091553 5.453684 44 H 2.650858 1.086822 2.180831 2.667081 4.136703 45 H 3.278119 1.087565 2.157060 2.841158 4.206703 46 H 6.165340 4.168771 2.766974 2.156115 1.088133 47 H 6.755126 4.688678 3.499455 2.165371 1.088581 48 H 5.812245 4.236026 2.803391 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598855 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712333 3.018717 2.496325 3.709327 1.398252 22 C 5.963139 4.394682 3.763918 2.447067 2.416751 23 C 6.306027 5.195728 4.258190 1.427720 2.792105 24 C 5.521081 4.934828 3.752697 2.447982 2.416779 25 C 4.140599 3.757450 2.478329 3.711137 1.397661 26 C 3.835241 6.192408 5.727864 10.277360 6.743692 27 C 4.831655 7.194102 6.541540 10.561882 7.379014 28 C 6.074318 8.471402 7.885289 11.906745 8.755034 29 C 6.521300 8.908968 8.511961 12.922803 9.527376 30 C 5.825086 8.127470 7.909768 12.699398 9.051042 31 C 4.495731 6.774622 6.558644 11.440342 7.717166 32 H 7.043085 8.465435 7.693685 10.053734 7.990199 33 H 5.483045 7.204090 7.028736 11.452428 8.019274 34 H 2.498461 4.243886 3.233185 7.104568 3.827131 35 H 2.116813 4.256529 4.325157 9.776913 5.690492 36 H 3.480138 1.076062 2.205823 6.595795 2.931682 37 H 4.821040 2.725011 2.720555 4.572258 2.154459 38 H 6.850539 5.055457 4.635703 2.665088 3.396883 39 H 6.158815 5.871962 4.619208 2.667281 3.396724 40 H 3.755354 4.025082 2.674278 4.583379 2.142895 41 H 4.854457 7.114036 6.284523 9.832541 6.940987 42 H 7.578768 9.968731 9.584193 13.946316 10.596230 43 H 6.468235 8.672342 8.596871 13.568354 9.808876 44 H 3.049298 4.665459 4.602093 9.545859 5.747089 45 H 2.623364 3.921503 3.446819 7.860679 4.308956 46 H 2.745619 4.789301 4.146977 8.477204 5.020510 47 H 2.700055 4.528929 4.396526 9.376438 5.559668 48 H 3.427317 5.715051 5.377679 10.154563 6.478339 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397042 0.000000 25 C 2.408010 2.781625 2.405035 1.382451 0.000000 26 C 8.012178 9.055084 9.015272 7.911991 6.700184 27 C 8.711395 9.628417 9.393108 8.173903 7.079458 28 C 10.088278 11.010329 10.757909 9.520409 8.445711 29 C 10.817741 11.836872 11.713374 10.535994 9.383850 30 C 10.270413 11.383230 11.420378 10.341328 9.107827 31 C 8.912938 10.044788 10.136581 9.106858 7.846138 32 H 8.879266 9.442898 9.191063 8.330532 7.694371 33 H 8.969979 10.022678 10.224590 9.403512 8.276975 34 H 5.160723 6.037907 5.861533 4.729871 3.552079 35 H 6.797324 8.060482 8.379224 7.515495 6.143626 36 H 2.914987 4.237335 5.264306 5.280509 4.285788 37 H 1.080935 2.127350 3.379672 3.861735 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861833 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861356 3.385481 2.138126 1.079769 41 H 8.296450 9.101394 8.733032 7.457238 6.460460 42 H 11.892819 12.903413 12.754391 11.557555 10.424654 43 H 10.976468 12.139615 12.262305 11.233688 9.970278 44 H 6.692562 7.867231 8.214321 7.467682 6.220890 45 H 5.283402 6.336357 6.570652 5.817329 4.652600 46 H 6.374885 7.348585 7.216803 6.058051 4.837678 47 H 6.758741 7.900327 8.039808 7.068774 5.767739 48 H 7.786833 8.873822 8.856137 7.736133 6.465956 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382584 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380148 32 H 5.176879 5.176503 5.772273 6.334947 6.329244 33 H 3.348057 4.237482 4.660418 4.382030 3.514993 34 H 3.182844 3.590530 4.972468 5.854369 5.615845 35 H 2.705999 3.936621 4.874311 4.943877 4.031677 36 H 7.235657 8.262795 9.533163 9.935392 9.105481 37 H 8.309187 9.146063 10.504713 11.118282 10.447983 38 H 10.029788 10.650138 12.032714 12.826632 12.324518 39 H 8.139366 8.219571 9.518609 10.628930 10.574039 40 H 5.883864 6.142812 7.490330 8.483765 8.304234 41 H 2.140754 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670019 6.125376 5.452864 46 H 3.359494 3.616196 4.721992 5.487683 5.324562 47 H 3.997925 4.616558 5.528317 5.915555 5.449093 48 H 2.664475 3.042590 3.799992 4.217543 3.951586 31 32 33 34 35 31 C 0.000000 32 H 5.774555 0.000000 33 H 2.902207 4.150439 0.000000 34 H 4.417800 5.331276 5.207678 0.000000 35 H 2.797022 7.017854 4.409608 3.507370 0.000000 36 H 7.756316 9.310216 8.046176 5.279210 5.197185 37 H 9.072833 9.301073 9.026102 5.700289 6.817854 38 H 10.971850 10.242411 10.818313 7.063368 8.931857 39 H 9.411413 8.364355 9.786994 4.994612 8.045876 40 H 7.099460 7.196894 7.761735 2.742042 5.591231 41 H 3.357700 5.078593 4.931237 3.150421 4.414837 42 H 3.376614 7.025014 5.155061 6.903200 5.941827 43 H 2.128704 7.013710 3.758988 6.533451 4.522013 44 H 2.962227 5.150013 2.559378 3.528073 2.456506 45 H 4.131973 4.665048 3.718586 2.379859 3.252109 46 H 4.351670 7.432443 6.365620 2.576260 3.053654 47 H 4.501210 8.585669 6.689809 3.866911 2.513063 48 H 3.200024 7.616016 5.752985 3.671848 2.478462 36 37 38 39 40 36 H 0.000000 37 H 2.279497 0.000000 38 H 4.693504 2.452776 0.000000 39 H 6.293855 4.941992 4.287730 0.000000 40 H 4.756010 4.283206 4.941578 2.469166 0.000000 41 H 8.187339 8.843028 10.147141 7.398597 5.472392 42 H 10.990451 12.196696 13.897845 11.612074 9.505247 43 H 9.597232 11.068590 13.046728 11.520582 9.212975 44 H 5.528209 6.684810 8.665960 8.017313 5.815062 45 H 4.820950 5.454419 7.177297 6.353828 4.313835 46 H 5.806233 6.818421 8.372616 6.278655 3.955002 47 H 5.431165 6.955534 8.830815 7.476169 5.102095 48 H 6.719095 8.079681 9.865080 7.988456 5.618428 41 42 43 44 45 41 H 0.000000 42 H 4.276037 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643395 6.232708 4.704613 0.000000 45 H 4.474889 7.182288 6.118873 1.768568 0.000000 46 H 3.380589 6.440127 6.187565 4.648970 4.321496 47 H 4.729874 6.819838 6.074909 4.773852 4.900830 48 H 3.322960 5.107480 4.707073 4.427747 4.771770 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767767 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392853 0.0703506 0.0656581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244393107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846122306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000012 0.000030 -0.000034 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3539 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2908 896. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000321 0.000001168 -0.000000165 2 9 0.000001183 0.000001560 0.000000544 3 9 0.000000531 0.000000466 0.000000273 4 8 -0.000000154 -0.000000146 -0.000000093 5 7 0.000001773 -0.000000401 0.000000667 6 7 0.000000982 -0.000000740 0.000000796 7 7 0.000002176 -0.000000258 0.000001386 8 7 -0.000000561 0.000000205 -0.000000302 9 7 -0.000002374 -0.000003058 -0.000000993 10 6 0.000001577 -0.000001502 0.000000794 11 6 0.000001780 0.000000083 0.000000954 12 6 0.000000804 0.000000187 0.000000457 13 6 0.000000496 0.000000241 0.000000132 14 6 -0.000000217 0.000000940 -0.000000141 15 6 -0.000000514 0.000001248 -0.000000424 16 6 0.000000006 0.000000564 -0.000000171 17 6 -0.000000748 0.000000423 -0.000000409 18 6 -0.000000811 0.000000075 -0.000000545 19 6 -0.000001953 -0.000002558 -0.000000801 20 6 -0.000001103 -0.000000699 -0.000000475 21 6 -0.000001240 -0.000000904 -0.000000539 22 6 -0.000001494 -0.000001555 -0.000000642 23 6 -0.000001819 -0.000001903 -0.000000838 24 6 -0.000001513 -0.000001773 -0.000000614 25 6 -0.000001388 -0.000001004 -0.000000678 26 6 0.000000605 0.000000726 0.000000405 27 6 0.000000554 0.000000460 0.000000007 28 6 0.000000715 0.000000655 0.000000457 29 6 0.000001128 0.000001283 0.000000495 30 6 0.000001382 0.000001586 0.000000353 31 6 0.000000983 0.000001267 0.000000526 32 1 0.000001688 -0.000001560 0.000001045 33 1 0.000001851 0.000000517 0.000000984 34 1 -0.000000301 -0.000000238 -0.000000073 35 1 0.000000253 0.000001474 -0.000000015 36 1 -0.000000741 0.000000575 -0.000000471 37 1 -0.000001009 -0.000000631 -0.000000510 38 1 -0.000001585 -0.000001690 -0.000000715 39 1 -0.000001830 -0.000001997 -0.000000794 40 1 -0.000001254 -0.000000899 -0.000000599 41 1 0.000000100 0.000000003 0.000000017 42 1 0.000001315 0.000001470 0.000000601 43 1 0.000001656 0.000001964 0.000000713 44 1 0.000000970 0.000000656 0.000000503 45 1 0.000000586 -0.000000085 0.000000360 46 1 -0.000000866 0.000000753 -0.000000518 47 1 -0.000000868 0.000001577 -0.000000596 48 1 -0.000000433 0.000001473 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000078 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 4.18D-11 DEPred=-4.20D-11 R=-9.96D-01 Trust test=-9.96D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.44964756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37904 0.62096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 -0.00000 0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 -0.00000 0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 -0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94021 -0.00000 -0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A29 1.87935 0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91648 0.00000 -0.00000 0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 -0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 -0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 -0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14692 -0.00000 -0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 0.00000 1.92919 A43 2.10801 -0.00000 -0.00000 0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 -0.00000 0.00000 2.24577 A45 1.98977 0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 -0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 0.00000 2.09697 A53 2.07768 -0.00000 -0.00000 0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A59 2.09258 0.00000 -0.00000 0.00000 -0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 -0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 -0.00000 0.00000 2.08048 A65 2.09509 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 0.00000 2.13575 A68 2.04537 -0.00000 -0.00000 0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A73 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-0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.843900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090862 6.694016 2 9 0 -1.723578 11.016837 3.033695 3 9 0 2.311098 9.211235 -0.086302 4 8 0 1.182473 8.320961 4.470136 5 7 0 1.081519 11.278831 4.989414 6 7 0 2.355140 11.067819 5.378257 7 7 0 2.183438 13.004717 4.225261 8 7 0 -0.474354 7.323286 6.509524 9 7 0 3.564413 4.010991 12.041773 10 6 0 2.971829 12.129543 4.897526 11 6 0 1.001210 12.430692 4.301012 12 6 0 0.044769 10.309823 5.235366 13 6 0 0.064245 9.133175 4.230341 14 6 0 -1.252288 8.309441 4.388233 15 6 0 -1.246118 7.079324 3.480131 16 6 0 -1.420541 7.885671 5.816484 17 6 0 -2.169499 7.369022 8.064580 18 6 0 -0.874053 7.026980 7.792591 19 6 0 2.813713 4.524049 11.323204 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191040 6.311999 10.084738 22 6 0 0.701842 5.700218 10.942724 23 6 0 1.886966 5.155110 10.439300 24 6 0 2.162964 5.231842 9.071944 25 6 0 1.260656 5.843293 8.221568 26 6 0 0.183187 9.635530 2.803988 27 6 0 1.216700 9.193199 1.985005 28 6 0 1.305874 9.653692 0.684416 29 6 0 0.399083 10.549144 0.148834 30 6 0 -0.633365 11.001693 0.958253 31 6 0 -0.719157 10.539115 2.255738 32 1 0 4.028185 12.281075 5.043853 33 1 0 0.073625 12.798904 3.895177 34 1 0 1.028596 7.882523 5.322469 35 1 0 -2.084130 8.959714 4.117373 36 1 0 -2.727606 7.220887 8.972590 37 1 0 -1.093616 6.747515 10.489833 38 1 0 0.493927 5.647119 12.001434 39 1 0 3.079434 4.810879 8.684736 40 1 0 1.467119 5.898055 7.163137 41 1 0 1.944568 8.498214 2.371692 42 1 0 0.505975 10.884639 -0.871750 43 1 0 -1.366777 11.708188 0.598863 44 1 0 -0.910063 10.827567 5.197700 45 1 0 0.190125 9.913125 6.237514 46 1 0 -0.388002 6.452607 3.714431 47 1 0 -2.155295 6.497312 3.620378 48 1 0 -1.183244 7.378020 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831677 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378438 3.429584 5.616913 3.004803 0.000000 6 N 6.182095 4.704839 5.771503 3.121708 1.348271 7 N 7.489332 4.542716 5.744247 4.795776 2.185598 8 N 2.551627 5.223434 7.404595 2.810611 4.514179 9 N 9.329668 12.577368 13.255322 9.032118 10.426985 10 C 7.350236 5.172893 5.813056 4.229628 2.074952 11 C 6.307630 3.321076 5.597252 4.117202 1.344296 12 C 3.965825 2.911061 5.887554 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753692 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296264 17 C 1.712975 6.230184 9.481897 5.006189 5.942421 18 C 2.538971 6.267993 8.774572 4.116114 5.455300 19 C 8.173560 11.465568 12.345005 8.002626 9.420428 20 C 3.976234 7.543412 9.508921 4.793166 6.229244 21 C 4.690852 8.614022 10.868133 6.119332 7.228496 22 C 6.061819 9.833709 11.685733 6.999549 8.167434 23 C 6.750436 10.111322 11.288061 6.793367 8.237108 24 C 6.282526 9.221270 9.986540 5.628557 7.375815 25 C 4.970172 7.911083 9.025916 4.496464 6.326451 26 C 5.198965 2.365698 3.614112 2.345787 2.878112 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500250 4.068765 1.341734 4.015355 4.606997 29 C 7.731217 3.612043 2.345440 4.924648 4.942609 30 C 6.820054 2.344409 3.600930 4.776706 4.389521 31 C 5.518313 1.357313 4.053500 3.666055 3.355980 32 H 8.263874 6.222684 6.220192 4.910166 3.112923 33 H 6.232680 2.673547 5.807739 4.648882 2.126929 34 H 4.167087 4.757822 5.715339 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555262 6.063907 6.844124 37 H 4.413466 8.614984 11.380538 6.625184 7.451084 38 H 6.757564 10.685108 12.732572 8.021470 9.012761 39 H 7.105232 9.670424 9.842997 5.803618 7.712423 40 H 4.909899 7.309909 8.015225 3.633696 5.816056 41 H 6.505837 4.498556 2.585435 2.239571 3.915247 42 H 8.755116 4.498988 2.583733 5.963711 5.902532 43 H 7.251837 2.556107 4.497887 5.740971 5.045339 44 H 3.700204 2.319600 6.396021 3.345315 2.052662 45 H 3.617014 3.891644 6.706849 2.577473 2.053653 46 H 4.227991 4.804098 5.416710 2.555040 5.203606 47 H 3.541527 4.577846 6.407302 3.897240 5.934151 48 H 4.647027 3.727069 4.682897 3.259810 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675356 0.000000 9 N 9.780778 11.995502 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830620 0.000000 11 C 2.202501 1.316399 5.756772 11.720955 2.080831 12 C 2.435732 3.585620 3.288217 9.919191 3.463119 13 C 3.210726 4.413598 2.959808 9.975291 4.228168 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699126 6.886752 3.135659 10.288711 6.730883 16 C 4.957204 6.459511 1.300712 8.866630 6.176394 17 C 6.431935 8.090086 2.300827 7.744171 7.689346 18 C 5.708334 7.603120 1.376160 6.844832 7.014867 19 C 8.852887 11.076993 6.466732 1.158931 9.957805 20 C 6.183378 8.269090 2.455417 5.378752 7.478788 21 C 7.159038 9.206742 3.726274 4.819549 8.411583 22 C 7.906189 10.033701 4.865290 3.500815 9.112271 23 C 7.797016 10.015913 5.071484 2.586650 8.973901 24 C 6.909333 9.160150 4.230316 3.503487 8.102982 25 C 6.047974 8.252757 2.851619 4.822717 7.313980 26 C 3.660013 4.168026 4.416994 11.331585 4.287135 27 C 4.040347 4.525593 5.179528 11.554463 4.492813 28 C 5.013268 4.953490 6.521648 12.881406 5.162900 29 C 5.607321 5.082422 7.185223 13.935880 5.627322 30 C 5.335913 4.756030 6.661275 13.759930 5.457778 31 C 4.413723 4.287572 5.338181 12.519259 4.809561 32 H 2.093536 2.144024 6.855707 10.843444 1.077154 33 H 3.225135 2.145373 6.092413 12.481188 3.138842 34 H 3.450934 5.364178 1.995170 8.158932 4.689767 35 H 5.073564 5.880971 3.315368 10.917510 6.018236 36 H 7.317952 8.950317 3.339809 7.701482 8.554800 37 H 7.529088 9.441215 4.069135 5.620882 8.761733 38 H 8.758686 10.837785 5.823073 3.479429 9.931130 39 H 7.113839 9.371698 4.865505 3.484928 8.241201 40 H 5.540834 7.723269 2.495558 5.635667 6.799161 41 H 3.976289 4.878663 4.934906 10.782836 4.541107 42 H 6.520395 5.769587 8.253938 14.945239 6.396465 43 H 6.091416 5.237917 7.413481 14.645944 6.122054 44 H 3.279005 3.905812 3.767056 10.645561 4.105402 45 H 2.599794 4.192899 2.687525 8.939263 3.800783 46 H 5.620795 7.057153 2.928836 9.535602 6.701924 47 H 6.657604 7.844540 3.443103 10.479348 7.722728 48 H 5.898800 6.796931 4.135809 11.232171 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428778 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477734 17 C 7.059628 4.642816 4.775274 3.903996 4.685480 18 C 6.701332 4.261536 4.243358 3.657515 4.328797 19 C 10.728997 8.843303 8.894511 8.885683 9.193772 20 C 7.539330 5.241585 5.256565 4.914255 5.440700 21 C 8.503609 6.289246 6.503705 6.129126 6.732221 22 C 9.460510 7.365741 7.566229 7.320383 7.834971 23 C 9.560190 7.552859 7.595952 7.511333 7.870758 24 C 8.714064 6.707605 6.562480 6.562980 6.804660 25 C 7.670196 5.508691 5.308919 5.204923 5.503899 26 C 3.274626 2.526941 1.516902 2.515738 3.005707 27 C 3.986438 3.631132 2.524537 3.557026 3.573422 28 C 4.569936 4.767812 3.792909 4.697815 4.577778 29 C 4.598191 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832046 4.404095 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126782 6.639812 7.571110 33 H 1.077356 2.827095 3.681032 4.707062 5.884521 34 H 4.661542 2.620551 1.920116 2.501496 3.035401 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929047 5.585198 5.825822 4.937392 5.690514 37 H 8.659579 6.449448 6.798034 6.300342 7.019208 38 H 10.274761 8.229352 8.528019 8.252154 8.814282 39 H 9.033140 7.165593 6.900380 7.033042 7.137517 40 H 7.147320 5.020267 4.586431 4.572750 4.724572 41 H 4.480690 3.884816 2.719074 3.784437 3.663654 42 H 5.421531 6.151422 5.412401 6.114782 6.040623 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499455 2.165371 1.088581 48 H 5.812251 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743691 27 C 4.831656 7.194108 6.541545 10.561883 7.379018 28 C 6.074319 8.471408 7.885293 11.906747 8.755038 29 C 6.521302 8.908974 8.511964 12.922800 9.527378 30 C 5.825088 8.127478 7.909770 12.699387 9.051039 31 C 4.495733 6.774631 6.558645 11.440329 7.717162 32 H 7.043092 8.465479 7.693699 10.053688 7.990197 33 H 5.483047 7.204106 7.028729 11.452375 8.019253 34 H 2.498465 4.243897 3.233192 7.104563 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821045 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635703 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583379 2.142896 41 H 4.854458 7.114042 6.284529 9.832547 6.940994 42 H 7.578770 9.968737 9.584196 13.946314 10.596232 43 H 6.468238 8.672350 8.596872 13.568340 9.808873 44 H 3.049300 4.665481 4.602088 9.545818 5.747071 45 H 2.623372 3.921537 3.446820 7.860636 4.308939 46 H 2.745621 4.789294 4.146991 8.477248 5.020537 47 H 2.700053 4.528908 4.396531 9.376477 5.559687 48 H 3.427317 5.715041 5.377687 10.154597 6.478357 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012193 9.055093 9.015266 7.911970 6.700163 27 C 8.711413 9.628433 9.393110 8.173889 7.079443 28 C 10.088296 11.010344 10.757911 9.520398 8.445699 29 C 10.817755 11.836883 11.713372 10.535979 9.383836 30 C 10.270424 11.383237 11.420370 10.341307 9.107807 31 C 8.912948 10.044794 10.136570 9.106834 7.846115 32 H 8.879316 9.442929 9.191030 8.330441 7.694292 33 H 8.969986 10.022670 10.224546 9.403440 8.276910 34 H 5.160742 6.037921 5.861530 4.729848 3.552054 35 H 6.797325 8.060482 8.379223 7.515491 6.143622 36 H 2.914982 4.237332 5.264309 5.280516 4.285795 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296472 9.101414 8.733038 7.457229 6.460448 42 H 11.892834 12.903425 12.754391 11.557542 10.424641 43 H 10.976477 12.139619 12.262295 11.233665 9.970257 44 H 6.692570 7.867226 8.214286 7.467623 6.220835 45 H 5.283420 6.336359 6.570614 5.817258 4.652530 46 H 6.374901 7.348610 7.216844 6.058105 4.837728 47 H 6.758741 7.900338 8.039842 7.068829 5.767790 48 H 7.786844 8.873839 8.856167 7.736173 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176863 5.176482 5.772244 6.334916 6.329217 33 H 3.348079 4.237509 4.660449 4.382057 3.515014 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031679 36 H 7.235667 8.262803 9.533169 9.935399 9.105489 37 H 8.309217 9.146094 10.504743 11.118309 10.448009 38 H 10.029806 10.650161 12.032738 12.826651 12.324533 39 H 8.139331 8.219544 9.518586 10.628903 10.574006 40 H 5.883824 6.142779 7.490303 8.483736 8.304201 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359489 3.616190 4.721986 5.487678 5.324557 47 H 3.997925 4.616557 5.528317 5.915557 5.449095 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774535 0.000000 33 H 2.902225 4.150439 0.000000 34 H 4.417800 5.331268 5.207681 0.000000 35 H 2.797024 7.017848 4.409610 3.507372 0.000000 36 H 7.756326 9.310273 8.046197 5.279223 5.197183 37 H 9.072859 9.301174 9.026143 5.700323 6.817858 38 H 10.971863 10.242475 10.818322 7.063390 8.931858 39 H 9.411375 8.364209 9.786895 4.994574 8.045870 40 H 7.099423 7.196761 7.761644 2.741984 5.591226 41 H 3.357700 5.078577 4.931265 3.150424 4.414838 42 H 3.376614 7.024980 5.155088 6.903201 5.941829 43 H 2.128704 7.013683 3.759004 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528066 2.456504 45 H 4.131972 4.665052 3.718580 2.379849 3.252111 46 H 4.351666 7.432436 6.365631 2.576276 3.053653 47 H 4.501211 8.585663 6.689818 3.866921 2.513064 48 H 3.200022 7.616006 5.752998 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279481 0.000000 38 H 4.693498 2.452774 0.000000 39 H 6.293863 4.941992 4.287730 0.000000 40 H 4.756020 4.283206 4.941578 2.469164 0.000000 41 H 8.187346 8.843061 10.147169 7.398574 5.472361 42 H 10.990457 12.196724 13.897864 11.612049 9.505221 43 H 9.597241 11.068613 13.046740 11.520547 9.212943 44 H 5.528236 6.684848 8.665969 8.017234 5.814983 45 H 4.820990 5.454475 7.177317 6.353732 4.313731 46 H 5.806223 6.818426 8.372636 6.278719 3.955070 47 H 5.431139 6.955514 8.830815 7.476240 5.102169 48 H 6.719081 8.079681 9.865093 7.988505 5.618476 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380583 6.440122 6.187560 4.648969 4.321500 47 H 4.729873 6.819840 6.074911 4.773851 4.900834 48 H 3.322964 5.107480 4.707070 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245911775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847641007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000010 -0.000019 0.000021 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2686 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1215 316. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 0.000001210 -0.000000254 2 9 0.000001205 0.000001545 0.000000546 3 9 0.000000545 0.000000452 0.000000253 4 8 -0.000000056 -0.000000164 -0.000000020 5 7 0.000001233 -0.000000169 0.000000634 6 7 0.000001240 -0.000000908 0.000000766 7 7 0.000002001 -0.000000523 0.000001143 8 7 -0.000000626 0.000000051 -0.000000144 9 7 -0.000002275 -0.000003128 -0.000000920 10 6 0.000001685 -0.000001125 0.000001013 11 6 0.000001821 0.000000007 0.000000961 12 6 0.000000748 0.000000139 0.000000449 13 6 0.000000376 0.000000485 0.000000171 14 6 -0.000000032 0.000000959 -0.000000147 15 6 -0.000000541 0.000001184 -0.000000436 16 6 -0.000000266 0.000000715 -0.000000216 17 6 -0.000000444 0.000000451 -0.000000386 18 6 -0.000000761 -0.000000024 -0.000000434 19 6 -0.000002128 -0.000002501 -0.000000935 20 6 -0.000001117 -0.000000650 -0.000000623 21 6 -0.000001163 -0.000000880 -0.000000644 22 6 -0.000001502 -0.000001500 -0.000000644 23 6 -0.000001750 -0.000001914 -0.000000768 24 6 -0.000001680 -0.000001704 -0.000000779 25 6 -0.000001404 -0.000001083 -0.000000548 26 6 0.000000582 0.000000723 0.000000286 27 6 0.000000467 0.000000449 0.000000168 28 6 0.000000639 0.000000783 0.000000298 29 6 0.000001156 0.000001240 0.000000526 30 6 0.000001358 0.000001515 0.000000538 31 6 0.000001095 0.000001244 0.000000403 32 1 0.000001737 -0.000001575 0.000001070 33 1 0.000002050 0.000000479 0.000001043 34 1 -0.000000293 -0.000000273 -0.000000133 35 1 0.000000226 0.000001451 -0.000000001 36 1 -0.000000747 0.000000548 -0.000000455 37 1 -0.000001014 -0.000000571 -0.000000479 38 1 -0.000001569 -0.000001663 -0.000000706 39 1 -0.000001835 -0.000002044 -0.000000782 40 1 -0.000001265 -0.000000947 -0.000000558 41 1 0.000000124 0.000000014 0.000000064 42 1 0.000001328 0.000001459 0.000000612 43 1 0.000001645 0.000001959 0.000000709 44 1 0.000001090 0.000000621 0.000000514 45 1 0.000000604 -0.000000112 0.000000312 46 1 -0.000000883 0.000000768 -0.000000533 47 1 -0.000000868 0.000001573 -0.000000591 48 1 -0.000000401 0.000001435 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001037 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 0.000000029 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -3.82D-11 DEPred=-6.84D-11 R= 5.58D-01 Trust test= 5.58D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.21434022D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80085 0.19915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 -0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.980909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900786 8.090868 6.694018 2 9 0 -1.723581 11.016833 3.033692 3 9 0 2.311103 9.211238 -0.086300 4 8 0 1.182475 8.320965 4.470139 5 7 0 1.081514 11.278835 4.989415 6 7 0 2.355134 11.067827 5.378262 7 7 0 2.183431 13.004722 4.225261 8 7 0 -0.474353 7.323284 6.509524 9 7 0 3.564408 4.010978 12.041770 10 6 0 2.971822 12.129551 4.897530 11 6 0 1.001204 12.430695 4.301009 12 6 0 0.044766 10.309825 5.235366 13 6 0 0.064246 9.133176 4.230341 14 6 0 -1.252286 8.309439 4.388233 15 6 0 -1.246111 7.079321 3.480132 16 6 0 -1.420539 7.885671 5.816484 17 6 0 -2.169495 7.369029 8.064582 18 6 0 -0.874051 7.026982 7.792592 19 6 0 2.813710 4.524039 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191032 6.312011 10.084739 22 6 0 0.701849 5.700228 10.942725 23 6 0 1.886964 5.155104 10.439298 24 6 0 2.162955 5.231823 9.071940 25 6 0 1.260649 5.843277 8.221565 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216703 9.193202 1.985007 28 6 0 1.305877 9.653693 0.684417 29 6 0 0.399085 10.549143 0.148833 30 6 0 -0.633366 11.001690 0.958251 31 6 0 -0.719158 10.539113 2.255736 32 1 0 4.028177 12.281086 5.043860 33 1 0 0.073620 12.798903 3.895171 34 1 0 1.028597 7.882526 5.322471 35 1 0 -2.084129 8.959711 4.117371 36 1 0 -2.727601 7.220896 8.972593 37 1 0 -1.093601 6.747541 10.489837 38 1 0 0.493939 5.647139 12.001437 39 1 0 3.079418 4.810847 8.684730 40 1 0 1.467107 5.898029 7.163133 41 1 0 1.944572 8.498219 2.371694 42 1 0 0.505977 10.884637 -0.871751 43 1 0 -1.366779 11.708182 0.598859 44 1 0 -0.910067 10.827567 5.197698 45 1 0 0.190121 9.913128 6.237514 46 1 0 -0.387995 6.452607 3.714434 47 1 0 -2.155287 6.497308 3.620379 48 1 0 -1.183237 7.378016 2.435290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831673 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378431 3.429585 5.616914 3.004802 0.000000 6 N 6.182086 4.704840 5.771507 3.121709 1.348271 7 N 7.489325 4.542717 5.744247 4.795775 2.185598 8 N 2.551627 5.223436 7.404594 2.810612 4.514182 9 N 9.329667 12.577372 13.255322 9.032120 10.426995 10 C 7.350228 5.172895 5.813059 4.229628 2.074952 11 C 6.307623 3.321077 5.597251 4.117201 1.344296 12 C 3.965818 2.911061 5.887554 2.415682 1.440250 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436165 3.824311 15 C 3.753696 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230182 9.481896 5.006187 5.942415 18 C 2.538971 6.267993 8.774571 4.116113 5.455299 19 C 8.173559 11.465572 12.345005 8.002627 9.420436 20 C 3.976234 7.543413 9.508920 4.793166 6.229246 21 C 4.690852 8.614019 10.868129 6.119327 7.228488 22 C 6.061819 9.833708 11.685730 6.999546 8.167430 23 C 6.750436 10.111325 11.288061 6.793368 8.237115 24 C 6.282525 9.221277 9.986543 5.628563 7.375831 25 C 4.970171 7.911089 9.025920 4.496471 6.326466 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351664 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068765 1.341734 4.015355 4.606998 29 C 7.731216 3.612043 2.345440 4.924648 4.942610 30 C 6.820052 2.344409 3.600930 4.776706 4.389523 31 C 5.518310 1.357313 4.053500 3.666055 3.355981 32 H 8.263865 6.222686 6.220197 4.910166 3.112924 33 H 6.232674 2.673546 5.807735 4.648879 2.126929 34 H 4.167085 4.757822 5.715338 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119532 10.555261 6.063905 6.844117 37 H 4.413467 8.614977 11.380530 6.625176 7.451067 38 H 6.757564 10.685105 12.732567 8.021464 9.012752 39 H 7.105231 9.670434 9.843003 5.803628 7.712447 40 H 4.909897 7.309919 8.015232 3.633710 5.816081 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755115 4.498987 2.583733 5.963711 5.902534 43 H 7.251834 2.556107 4.497887 5.740971 5.045341 44 H 3.700197 2.319600 6.396021 3.345315 2.052662 45 H 3.617006 3.891644 6.706849 2.577473 2.053652 46 H 4.227994 4.804099 5.416711 2.555040 5.203606 47 H 3.541533 4.577846 6.407302 3.897240 5.934151 48 H 4.647031 3.727069 4.682897 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827769 6.675359 0.000000 9 N 9.780787 11.995514 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830630 0.000000 11 C 2.202501 1.316399 5.756774 11.720965 2.080831 12 C 2.435732 3.585620 3.288220 9.919198 3.463119 13 C 3.210727 4.413597 2.959810 9.975293 4.228168 14 C 4.647832 5.820343 2.465270 10.012689 5.718017 15 C 5.699127 6.886752 3.135656 10.288706 6.730884 16 C 4.957203 6.459510 1.300712 8.866630 6.176393 17 C 6.431928 8.090080 2.300827 7.744170 7.689339 18 C 5.708332 7.603119 1.376160 6.844831 7.014865 19 C 8.852895 11.077003 6.466732 1.158931 9.957814 20 C 6.183379 8.269092 2.455416 5.378751 7.478789 21 C 7.159028 9.206734 3.726273 4.819549 8.411573 22 C 7.906183 10.033696 4.865289 3.500815 9.112264 23 C 7.797023 10.015920 5.071484 2.586650 8.973908 24 C 6.909351 9.160168 4.230317 3.503487 8.103001 25 C 6.047991 8.252774 2.851620 4.822717 7.313998 26 C 3.660015 4.168026 4.416995 11.331587 4.287136 27 C 4.040350 4.525593 5.179529 11.554465 4.492815 28 C 5.013272 4.953491 6.521648 12.881408 5.162903 29 C 5.607324 5.082423 7.185224 13.935882 5.627325 30 C 5.335917 4.756032 6.661276 13.759933 5.457781 31 C 4.413726 4.287573 5.338182 12.519262 4.809563 32 H 2.093536 2.144024 6.855709 10.843455 1.077154 33 H 3.225135 2.145373 6.092415 12.481198 3.138842 34 H 3.450935 5.364178 1.995170 8.158934 4.689767 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317943 8.950310 3.339809 7.701480 8.554791 37 H 7.529067 9.441195 4.069133 5.620882 8.761712 38 H 8.758673 10.837773 5.823072 3.479429 9.931116 39 H 7.113868 9.371726 4.865506 3.484928 8.241231 40 H 5.540863 7.723296 2.495560 5.635667 6.799190 41 H 3.976292 4.878661 4.934906 10.782836 4.541108 42 H 6.520399 5.769588 8.253938 14.945241 6.396469 43 H 6.091419 5.237919 7.413482 14.645947 6.122057 44 H 3.279004 3.905813 3.767059 10.645569 4.105402 45 H 2.599793 4.192899 2.687528 8.939271 3.800782 46 H 5.620796 7.057152 2.928833 9.535594 6.701924 47 H 6.657605 7.844540 3.443100 10.479341 7.722728 48 H 5.898802 6.796931 4.135806 11.232165 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059623 4.642812 4.775272 3.903996 4.685482 18 C 6.701331 4.261536 4.243358 3.657515 4.328796 19 C 10.729006 8.843309 8.894514 8.885683 9.193767 20 C 7.539332 5.241587 5.256565 4.914255 5.440697 21 C 8.503602 6.289240 6.503701 6.129124 6.732220 22 C 9.460507 7.365738 7.566226 7.320382 7.834969 23 C 9.560198 7.552864 7.595954 7.511332 7.870754 24 C 8.714081 6.707618 6.562486 6.562980 6.804653 25 C 7.670211 5.508703 5.308925 5.204923 5.503893 26 C 3.274625 2.526941 1.516902 2.515738 3.005707 27 C 3.986436 3.631132 2.524537 3.557027 3.573422 28 C 4.569934 4.767813 3.792909 4.697815 4.577778 29 C 4.598190 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832046 4.404095 4.703225 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681030 4.707061 5.884519 34 H 4.661542 2.620552 1.920117 2.501496 3.035399 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929041 5.585192 5.825820 4.937392 5.690516 37 H 8.659563 6.449435 6.798026 6.300339 7.019209 38 H 10.274752 8.229345 8.528014 8.252152 8.814281 39 H 9.033165 7.165612 6.900390 7.033043 7.137508 40 H 7.147344 5.020287 4.586443 4.572752 4.724563 41 H 4.480688 3.884816 2.719075 3.784437 3.663655 42 H 5.421531 6.151422 5.412401 6.114782 6.040623 43 H 4.453682 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088582 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277354 6.743691 27 C 4.831656 7.194107 6.541544 10.561884 7.379018 28 C 6.074319 8.471407 7.885292 11.906748 8.755037 29 C 6.521301 8.908973 8.511964 12.922801 9.527378 30 C 5.825088 8.127476 7.909769 12.699390 9.051040 31 C 4.495732 6.774629 6.558644 11.440331 7.717163 32 H 7.043090 8.465471 7.693697 10.053698 7.990197 33 H 5.483047 7.204102 7.028730 11.452385 8.019256 34 H 2.498465 4.243895 3.233191 7.104564 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720555 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854458 7.114041 6.284528 9.832547 6.940993 42 H 7.578769 9.968736 9.584196 13.946315 10.596232 43 H 6.468237 8.672349 8.596872 13.568343 9.808873 44 H 3.049300 4.665476 4.602088 9.545825 5.747073 45 H 2.623370 3.921531 3.446820 7.860643 4.308942 46 H 2.745621 4.789296 4.146990 8.477241 5.020533 47 H 2.700053 4.528912 4.396531 9.376471 5.559684 48 H 3.427317 5.715043 5.377686 10.154592 6.478354 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015267 7.911975 6.700168 27 C 8.711409 9.628430 9.393111 8.173894 7.079448 28 C 10.088292 11.010341 10.757912 9.520402 8.445704 29 C 10.817752 11.836881 11.713373 10.535984 9.383840 30 C 10.270421 11.383235 11.420372 10.341312 9.107813 31 C 8.912945 10.044792 10.136572 9.106840 7.846121 32 H 8.879304 9.442921 9.191037 8.330462 7.694310 33 H 8.969981 10.022669 10.224553 9.403455 8.276923 34 H 5.160738 6.037918 5.861531 4.729854 3.552060 35 H 6.797324 8.060481 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285792 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296467 9.101411 8.733038 7.457233 6.460453 42 H 11.892830 12.903422 12.754391 11.557546 10.424645 43 H 10.976474 12.139617 12.262297 11.233671 9.970263 44 H 6.692565 7.867225 8.214292 7.467635 6.220846 45 H 5.283414 6.336356 6.570621 5.817273 4.652545 46 H 6.374900 7.348607 7.216838 6.058096 4.837720 47 H 6.758742 7.900337 8.039837 7.068818 5.767780 48 H 7.786843 8.873837 8.856163 7.736166 6.465986 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176865 5.176485 5.772249 6.334921 6.329221 33 H 3.348076 4.237506 4.660445 4.382054 3.515012 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235665 8.262801 9.533168 9.935397 9.105488 37 H 8.309209 9.146086 10.504735 11.118302 10.448002 38 H 10.029801 10.650156 12.032733 12.826646 12.324529 39 H 8.139340 8.219552 9.518593 10.628911 10.574015 40 H 5.883835 6.142789 7.490311 8.483744 8.304210 41 H 2.140755 1.078111 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616558 5.528317 5.915556 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774538 0.000000 33 H 2.902223 4.150439 0.000000 34 H 4.417800 5.331269 5.207680 0.000000 35 H 2.797024 7.017849 4.409609 3.507372 0.000000 36 H 7.756324 9.310263 8.046193 5.279221 5.197183 37 H 9.072851 9.301150 9.026129 5.700315 6.817856 38 H 10.971859 10.242459 10.818316 7.063385 8.931857 39 H 9.411385 8.364242 9.786917 4.994584 8.045872 40 H 7.099433 7.196792 7.761665 2.741998 5.591228 41 H 3.357700 5.078579 4.931261 3.150424 4.414838 42 H 3.376614 7.024986 5.155085 6.903201 5.941829 43 H 2.128704 7.013687 3.759002 6.533451 4.522015 44 H 2.962227 5.150014 2.559372 3.528067 2.456504 45 H 4.131972 4.665052 3.718581 2.379851 3.252111 46 H 4.351666 7.432437 6.365630 2.576274 3.053653 47 H 4.501211 8.585664 6.689816 3.866920 2.513064 48 H 3.200022 7.616007 5.752996 3.671860 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187345 8.843054 10.147164 7.398581 5.472370 42 H 10.990456 12.196716 13.897860 11.612057 9.505229 43 H 9.597239 11.068606 13.046736 11.520556 9.212951 44 H 5.528231 6.684836 8.665964 8.017251 5.815001 45 H 4.820983 5.454460 7.177310 6.353753 4.313754 46 H 5.806226 6.818427 8.372634 6.278708 3.955057 47 H 5.431143 6.955519 8.830817 7.476226 5.102154 48 H 6.719083 8.079682 9.865091 7.988497 5.618468 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704614 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321499 47 H 4.729873 6.819839 6.074911 4.773851 4.900833 48 H 3.322963 5.107480 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245467749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847196983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001163 -0.000000231 2 9 0.000001218 0.000001539 0.000000542 3 9 0.000000531 0.000000455 0.000000258 4 8 -0.000000058 -0.000000143 -0.000000023 5 7 0.000001335 -0.000000251 0.000000726 6 7 0.000001160 -0.000000872 0.000000664 7 7 0.000002113 -0.000000491 0.000001182 8 7 -0.000000600 0.000000163 -0.000000351 9 7 -0.000002315 -0.000003075 -0.000000956 10 6 0.000001642 -0.000001142 0.000001003 11 6 0.000001810 -0.000000011 0.000000977 12 6 0.000000807 0.000000178 0.000000429 13 6 0.000000345 0.000000419 0.000000157 14 6 -0.000000065 0.000000977 -0.000000128 15 6 -0.000000568 0.000001202 -0.000000416 16 6 -0.000000251 0.000000690 -0.000000237 17 6 -0.000000670 0.000000496 -0.000000365 18 6 -0.000000796 -0.000000007 -0.000000456 19 6 -0.000002229 -0.000002448 -0.000001038 20 6 -0.000001109 -0.000000681 -0.000000524 21 6 -0.000001181 -0.000000930 -0.000000474 22 6 -0.000001381 -0.000001586 -0.000000719 23 6 -0.000001695 -0.000001948 -0.000000717 24 6 -0.000001643 -0.000001723 -0.000000555 25 6 -0.000001260 -0.000001118 -0.000000610 26 6 0.000000626 0.000000700 0.000000293 27 6 0.000000471 0.000000437 0.000000166 28 6 0.000000706 0.000000718 0.000000326 29 6 0.000001157 0.000001256 0.000000498 30 6 0.000001326 0.000001550 0.000000527 31 6 0.000001036 0.000001271 0.000000447 32 1 0.000001726 -0.000001574 0.000001061 33 1 0.000001987 0.000000510 0.000001026 34 1 -0.000000285 -0.000000279 -0.000000127 35 1 0.000000247 0.000001440 0.000000005 36 1 -0.000000747 0.000000538 -0.000000440 37 1 -0.000001038 -0.000000589 -0.000000499 38 1 -0.000001597 -0.000001673 -0.000000740 39 1 -0.000001850 -0.000001996 -0.000000795 40 1 -0.000001261 -0.000000909 -0.000000610 41 1 0.000000106 0.000000021 0.000000058 42 1 0.000001332 0.000001470 0.000000587 43 1 0.000001648 0.000001966 0.000000714 44 1 0.000001053 0.000000636 0.000000507 45 1 0.000000600 -0.000000123 0.000000334 46 1 -0.000000872 0.000000757 -0.000000534 47 1 -0.000000851 0.000001581 -0.000000596 48 1 -0.000000401 0.000001434 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000038 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.00D-11 DEPred=-3.98D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.18468464D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 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-0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.428472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900809 8.090823 6.694003 2 9 0 -1.723563 11.016856 3.033714 3 9 0 2.311073 9.211222 -0.086317 4 8 0 1.182465 8.320938 4.470123 5 7 0 1.081545 11.278811 4.989411 6 7 0 2.355170 11.067780 5.378228 7 7 0 2.183469 13.004696 4.225262 8 7 0 -0.474356 7.323296 6.509528 9 7 0 3.564429 4.011050 12.041794 10 6 0 2.971862 12.129503 4.897500 11 6 0 1.001236 12.430683 4.301026 12 6 0 0.044789 10.309811 5.235369 13 6 0 0.064245 9.133167 4.230338 14 6 0 -1.252296 8.309447 4.388235 15 6 0 -1.246147 7.079336 3.480124 16 6 0 -1.420547 7.885669 5.816484 17 6 0 -2.169518 7.368984 8.064567 18 6 0 -0.874062 7.026970 7.792589 19 6 0 2.813726 4.524096 11.323220 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191079 6.311943 10.084730 22 6 0 0.701810 5.700176 10.942720 23 6 0 1.886973 5.155141 10.439311 24 6 0 2.163003 5.231929 9.071965 25 6 0 1.260689 5.843365 8.221585 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216687 9.193189 1.984996 28 6 0 1.305858 9.653687 0.684409 29 6 0 0.399075 10.549153 0.148837 30 6 0 -0.633363 11.001710 0.958264 31 6 0 -0.719152 10.539126 2.255748 32 1 0 4.028222 12.281022 5.043810 33 1 0 0.073647 12.798910 3.895212 34 1 0 1.028591 7.882509 5.322461 35 1 0 -2.084133 8.959732 4.117384 36 1 0 -2.727631 7.220834 8.972571 37 1 0 -1.093687 6.747400 10.489816 38 1 0 0.493867 5.647033 12.001423 39 1 0 3.079503 4.811022 8.684768 40 1 0 1.467180 5.898170 7.163162 41 1 0 1.944548 8.498192 2.371674 42 1 0 0.505965 10.884652 -0.871746 43 1 0 -1.366768 11.708216 0.598882 44 1 0 -0.910039 10.827565 5.197712 45 1 0 0.190149 9.913109 6.237514 46 1 0 -0.388035 6.452609 3.714412 47 1 0 -2.155328 6.497332 3.620376 48 1 0 -1.183281 7.378039 2.435284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831697 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378480 3.429578 5.616910 3.004806 0.000000 6 N 6.182140 4.704828 5.771483 3.121704 1.348271 7 N 7.489373 4.542708 5.744253 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810609 4.514165 9 N 9.329668 12.577348 13.255330 9.032114 10.426944 10 C 7.350280 5.172881 5.813041 4.229629 2.074951 11 C 6.307668 3.321071 5.597265 4.117213 1.344296 12 C 3.965863 2.911059 5.887553 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753669 3.991400 5.469758 2.901693 5.033059 16 C 1.733004 4.199995 7.108104 2.962738 4.296269 17 C 1.712975 6.230195 9.481901 5.006199 5.942453 18 C 2.538971 6.267993 8.774577 4.116119 5.455306 19 C 8.173561 11.465550 12.345013 8.002622 9.420391 20 C 3.976234 7.543406 9.508927 4.793168 6.229235 21 C 4.690851 8.614032 10.868155 6.119354 7.228529 22 C 6.061819 9.833713 11.685754 6.999567 8.167451 23 C 6.750438 10.111308 11.288069 6.793365 8.237078 24 C 6.282529 9.221239 9.986533 5.628533 7.375743 25 C 4.970175 7.911054 9.025907 4.496438 6.326382 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351671 3.615334 2.342722 2.633979 3.659862 28 C 7.500254 4.068765 1.341734 4.015355 4.606993 29 C 7.731224 3.612043 2.345440 4.924647 4.942603 30 C 6.820064 2.344409 3.600930 4.776706 4.389514 31 C 5.518326 1.357313 4.053500 3.666055 3.355973 32 H 8.263920 6.222671 6.220168 4.910165 3.112923 33 H 6.232713 2.673549 5.807767 4.648896 2.126929 34 H 4.167098 4.757820 5.715341 0.970761 3.413003 35 H 2.839177 2.352894 6.087051 3.347109 4.019959 36 H 2.445146 7.119548 10.555266 6.063919 6.844162 37 H 4.413464 8.615014 11.380571 6.625224 7.451159 38 H 6.757562 10.685121 12.732602 8.021497 9.012803 39 H 7.105235 9.670379 9.842977 5.803577 7.712315 40 H 4.909904 7.309865 8.015199 3.633638 5.815944 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755121 4.498987 2.583734 5.963711 5.902526 43 H 7.251849 2.556107 4.497887 5.740971 5.045331 44 H 3.700244 2.319600 6.396022 3.345315 2.052662 45 H 3.617061 3.891644 6.706848 2.577473 2.053653 46 H 4.227971 4.804095 5.416703 2.555038 5.203606 47 H 3.541488 4.577847 6.407301 3.897238 5.934150 48 H 4.647005 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675344 0.000000 9 N 9.780739 11.995453 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830575 0.000000 11 C 2.202501 1.316399 5.756758 11.720908 2.080831 12 C 2.435731 3.585620 3.288202 9.919157 3.463119 13 C 3.210719 4.413601 2.959803 9.975280 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718015 15 C 5.699120 6.886754 3.135676 10.288742 6.730879 16 C 4.957210 6.459516 1.300712 8.866631 6.176400 17 C 6.431975 8.090118 2.300827 7.744172 7.689385 18 C 5.708347 7.603126 1.376160 6.844832 7.014878 19 C 8.852853 11.076950 6.466732 1.158931 9.957766 20 C 6.183376 8.269081 2.455417 5.378752 7.478785 21 C 7.159087 9.206780 3.726278 4.819548 8.411632 22 C 7.906222 10.033722 4.865293 3.500814 9.112303 23 C 7.796991 10.015879 5.071485 2.586650 8.973872 24 C 6.909253 9.160068 4.230314 3.503487 8.102897 25 C 6.047898 8.252683 2.851616 4.822716 7.313903 26 C 3.659999 4.168028 4.416991 11.331577 4.287124 27 C 4.040330 4.525599 5.179529 11.554464 4.492801 28 C 5.013248 4.953494 6.521649 12.881408 5.162884 29 C 5.607300 5.082420 7.185223 13.935877 5.627303 30 C 5.335895 4.756025 6.661273 13.759921 5.457760 31 C 4.413708 4.287567 5.338178 12.519247 4.809547 32 H 2.093536 2.144024 6.855698 10.843399 1.077154 33 H 3.225135 2.145373 6.092398 12.481139 3.138843 34 H 3.450923 5.364176 1.995169 8.158928 4.689760 35 H 5.073559 5.880969 3.315367 10.917507 6.018232 36 H 7.318002 8.950357 3.339809 7.701485 8.554850 37 H 7.529185 9.441300 4.069142 5.620880 8.761833 38 H 8.758747 10.837834 5.823077 3.479428 9.931194 39 H 7.113711 9.371572 4.865501 3.484929 8.241065 40 H 5.540702 7.723149 2.495552 5.635666 6.799029 41 H 3.976275 4.878673 4.934909 10.782842 4.541100 42 H 6.520374 5.769584 8.253939 14.945237 6.396445 43 H 6.091398 5.237908 7.413478 14.645931 6.122035 44 H 3.279006 3.905810 3.767039 10.645524 4.105402 45 H 2.599799 4.192898 2.687507 8.939224 3.800785 46 H 5.620788 7.057155 2.928861 9.535643 6.701920 47 H 6.657599 7.844541 3.443121 10.479385 7.722724 48 H 5.898792 6.796933 4.135824 11.232204 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059654 4.642842 4.775285 3.903996 4.685470 18 C 6.701334 4.261538 4.243361 3.657517 4.328803 19 C 10.728954 8.843271 8.894501 8.885687 9.193800 20 C 7.539318 5.241574 5.256563 4.914258 5.440715 21 C 8.503637 6.289268 6.503722 6.129132 6.732227 22 C 9.460523 7.365750 7.566240 7.320389 7.834983 23 C 9.560156 7.552833 7.595944 7.511336 7.870784 24 C 8.713990 6.707547 6.562453 6.562980 6.804697 25 C 7.670128 5.508633 5.308891 5.204923 5.503935 26 C 3.274634 2.526941 1.516902 2.515737 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573420 28 C 4.569947 4.767812 3.792909 4.697814 4.577776 29 C 4.598198 5.104469 4.333103 5.071075 5.083686 30 C 3.985967 4.385458 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639809 7.571104 33 H 1.077356 2.827095 3.681042 4.707067 5.884529 34 H 4.661541 2.620544 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929080 5.585228 5.825835 4.937390 5.690499 37 H 8.659650 6.449505 6.798069 6.300352 7.019202 38 H 10.274797 8.229378 8.528040 8.252161 8.814288 39 H 9.033030 7.165510 6.900338 7.033040 7.137564 40 H 7.147213 5.020175 4.586380 4.572748 4.724622 41 H 4.480705 3.884816 2.719075 3.784436 3.663653 42 H 5.421538 6.151421 5.412401 6.114782 6.040621 43 H 4.453680 5.044307 4.676125 5.091555 5.453680 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709326 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277345 6.743691 27 C 4.831657 7.194115 6.541549 10.561884 7.379022 28 C 6.074320 8.471413 7.885297 11.906749 8.755042 29 C 6.521303 8.908980 8.511968 12.922797 9.527380 30 C 5.825090 8.127485 7.909772 12.699379 9.051038 31 C 4.495734 6.774640 6.558646 11.440318 7.717160 32 H 7.043098 8.465522 7.693714 10.053651 7.990198 33 H 5.483050 7.204124 7.028726 11.452331 8.019236 34 H 2.498469 4.243908 3.233198 7.104559 3.827136 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572255 2.154460 38 H 6.850544 5.055450 4.635703 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284535 9.832552 6.941000 42 H 7.578771 9.968742 9.584200 13.946312 10.596235 43 H 6.468239 8.672358 8.596874 13.568328 9.808870 44 H 3.049302 4.665503 4.602086 9.545784 5.747056 45 H 2.623379 3.921571 3.446825 7.860599 4.308926 46 H 2.745624 4.789288 4.147004 8.477287 5.020561 47 H 2.700050 4.528886 4.396534 9.376511 5.559702 48 H 3.427317 5.715031 5.377693 10.154628 6.478373 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012210 9.055106 9.015261 7.911948 6.700140 27 C 8.711433 9.628451 9.393112 8.173874 7.079427 28 C 10.088315 11.010362 10.757914 9.520385 8.445686 29 C 10.817773 11.836897 11.713371 10.535963 9.383820 30 C 10.270439 11.383247 11.420364 10.341285 9.107787 31 C 8.912963 10.044803 10.136562 9.106809 7.846091 32 H 8.879374 9.442970 9.191004 8.330353 7.694213 33 H 8.970003 10.022673 10.224509 9.403370 8.276846 34 H 5.160764 6.037937 5.861528 4.729825 3.552027 35 H 6.797327 8.060483 8.379221 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296495 9.101436 8.733045 7.457218 6.460435 42 H 11.892851 12.903440 12.754391 11.557528 10.424627 43 H 10.976489 12.139627 12.262286 11.233642 9.970236 44 H 6.692584 7.867228 8.214257 7.467567 6.220780 45 H 5.283446 6.336368 6.570583 5.817191 4.652462 46 H 6.374915 7.348630 7.216880 6.058155 4.837776 47 H 6.758736 7.900343 8.039872 7.068879 5.767839 48 H 7.786852 8.873853 8.856195 7.736210 6.466026 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176849 5.176465 5.772221 6.334891 6.329194 33 H 3.348098 4.237534 4.660475 4.382082 3.515033 34 H 3.182845 3.590534 4.972472 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235676 8.262810 9.533175 9.935405 9.105498 37 H 8.309251 9.146129 10.504776 11.118341 10.448040 38 H 10.029828 10.650188 12.032764 12.826674 12.324552 39 H 8.139294 8.219514 9.518559 10.628874 10.573971 40 H 5.883782 6.142743 7.490271 8.483704 8.304165 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528317 5.915556 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774518 0.000000 33 H 2.902241 4.150439 0.000000 34 H 4.417799 5.331261 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756336 9.310328 8.046220 5.279235 5.197181 37 H 9.072890 9.301285 9.026197 5.700359 6.817865 38 H 10.971881 10.242551 10.818345 7.063414 8.931860 39 H 9.411337 8.364062 9.786796 4.994535 8.045864 40 H 7.099382 7.196623 7.761549 2.741923 5.591220 41 H 3.357700 5.078564 4.931289 3.150427 4.414838 42 H 3.376614 7.024952 5.155112 6.903202 5.941830 43 H 2.128704 7.013659 3.759017 6.533450 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432430 6.365640 2.576289 3.053653 47 H 4.501212 8.585658 6.689824 3.866931 2.513065 48 H 3.200019 7.615997 5.753008 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279461 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843098 10.147199 7.398548 5.472326 42 H 10.990463 12.196755 13.897888 11.612022 9.505192 43 H 9.597250 11.068642 13.046756 11.520511 9.212907 44 H 5.528264 6.684895 8.665988 8.017156 5.814902 45 H 4.821029 5.454541 7.177346 6.353637 4.313625 46 H 5.806214 6.818427 8.372650 6.278780 3.955136 47 H 5.431112 6.955489 8.830810 7.476307 5.102243 48 H 6.719067 8.079680 9.865102 7.988552 5.618521 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321504 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322966 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246550244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848279506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000002 -0.000022 0.000026 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 0.000001170 -0.000000220 2 9 0.000001204 0.000001538 0.000000548 3 9 0.000000470 0.000000475 0.000000290 4 8 0.000000048 -0.000000123 0.000000055 5 7 0.000001113 -0.000000324 0.000000900 6 7 0.000001200 -0.000000913 0.000000491 7 7 0.000002282 -0.000000691 0.000001017 8 7 -0.000000567 0.000000023 -0.000000358 9 7 -0.000002385 -0.000003002 -0.000001045 10 6 0.000001603 -0.000000798 0.000001172 11 6 0.000001813 -0.000000104 0.000001024 12 6 0.000000938 0.000000254 0.000000380 13 6 0.000000205 0.000000433 0.000000197 14 6 0.000000085 0.000001030 -0.000000141 15 6 -0.000000637 0.000001185 -0.000000381 16 6 -0.000000426 0.000000725 -0.000000110 17 6 -0.000000683 0.000000573 -0.000000361 18 6 -0.000000732 0.000000009 -0.000000551 19 6 -0.000001916 -0.000002735 -0.000000713 20 6 -0.000001119 -0.000000676 -0.000000458 21 6 -0.000001222 -0.000000874 -0.000000555 22 6 -0.000001629 -0.000001427 -0.000000706 23 6 -0.000001698 -0.000001918 -0.000000710 24 6 -0.000001696 -0.000001670 -0.000000862 25 6 -0.000001287 -0.000001131 -0.000000690 26 6 0.000000713 0.000000622 0.000000233 27 6 0.000000475 0.000000391 0.000000236 28 6 0.000000753 0.000000747 0.000000196 29 6 0.000001186 0.000001230 0.000000503 30 6 0.000001289 0.000001540 0.000000596 31 6 0.000000975 0.000001379 0.000000373 32 1 0.000001730 -0.000001591 0.000001070 33 1 0.000001980 0.000000562 0.000001000 34 1 -0.000000300 -0.000000306 -0.000000179 35 1 0.000000221 0.000001430 -0.000000002 36 1 -0.000000722 0.000000510 -0.000000445 37 1 -0.000001001 -0.000000561 -0.000000497 38 1 -0.000001577 -0.000001673 -0.000000641 39 1 -0.000001774 -0.000002065 -0.000000800 40 1 -0.000001275 -0.000000938 -0.000000582 41 1 0.000000102 0.000000047 0.000000097 42 1 0.000001346 0.000001466 0.000000582 43 1 0.000001640 0.000001964 0.000000715 44 1 0.000001015 0.000000645 0.000000507 45 1 0.000000605 -0.000000179 0.000000329 46 1 -0.000000859 0.000000754 -0.000000541 47 1 -0.000000833 0.000001589 -0.000000595 48 1 -0.000000367 0.000001408 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003002 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.55D-11 DEPred=-2.43D-11 R= 6.37D-01 Trust test= 6.37D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.64666149D-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= 1.67554875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20134 0.00000 0.00000 0.00002 0.00002 1.20135 D6 -0.89673 0.00000 0.00000 0.00002 0.00002 -0.89672 D7 -2.97704 0.00000 0.00000 0.00002 0.00002 -2.97702 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D12 -3.07261 0.00000 0.00000 0.00000 0.00000 -3.07260 D13 0.07971 -0.00000 0.00000 0.00000 0.00000 0.07971 D14 -1.37885 -0.00000 0.00000 -0.00001 -0.00001 -1.37886 D15 2.76645 0.00000 0.00000 -0.00002 -0.00002 2.76643 D16 0.71757 -0.00000 0.00000 -0.00002 -0.00002 0.71755 D17 1.67710 -0.00000 0.00000 -0.00002 -0.00002 1.67708 D18 -0.46079 -0.00000 0.00000 -0.00002 -0.00002 -0.46081 D19 -2.50967 -0.00000 0.00000 -0.00002 -0.00002 -2.50969 D20 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D21 3.13090 0.00000 0.00000 -0.00000 -0.00000 3.13090 D22 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00231 D23 -3.13556 -0.00000 0.00000 -0.00000 -0.00000 -3.13556 D24 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D25 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D26 -0.00568 -0.00000 0.00000 -0.00000 -0.00000 -0.00568 D27 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 -3.14092 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-0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.415821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900790 8.090865 6.694019 2 9 0 -1.723578 11.016839 3.033694 3 9 0 2.311095 9.211228 -0.086302 4 8 0 1.182473 8.320964 4.470139 5 7 0 1.081521 11.278833 4.989414 6 7 0 2.355140 11.067821 5.378261 7 7 0 2.183444 13.004714 4.225255 8 7 0 -0.474354 7.323288 6.509526 9 7 0 3.564414 4.010988 12.041770 10 6 0 2.971831 12.129542 4.897527 11 6 0 1.001215 12.430691 4.301005 12 6 0 0.044769 10.309827 5.235365 13 6 0 0.064244 9.133177 4.230342 14 6 0 -1.252288 8.309444 4.388236 15 6 0 -1.246119 7.079326 3.480135 16 6 0 -1.420541 7.885675 5.816487 17 6 0 -2.169499 7.369024 8.064582 18 6 0 -0.874053 7.026982 7.792593 19 6 0 2.813714 4.524046 11.323201 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191047 6.311984 10.084736 22 6 0 0.701836 5.700202 10.942721 23 6 0 1.886967 5.155109 10.439298 24 6 0 2.162971 5.231855 9.071945 25 6 0 1.260662 5.843306 8.221570 26 6 0 0.183186 9.635530 2.803988 27 6 0 1.216699 9.193197 1.985006 28 6 0 1.305872 9.653687 0.684416 29 6 0 0.399082 10.549139 0.148832 30 6 0 -0.633366 11.001691 0.958250 31 6 0 -0.719157 10.539115 2.255737 32 1 0 4.028187 12.281074 5.043857 33 1 0 0.073632 12.798903 3.895166 34 1 0 1.028594 7.882526 5.322471 35 1 0 -2.084131 8.959717 4.117375 36 1 0 -2.727606 7.220889 8.972592 37 1 0 -1.093629 6.747489 10.489831 38 1 0 0.493915 5.647092 12.001430 39 1 0 3.079446 4.810902 8.684738 40 1 0 1.467131 5.898079 7.163141 41 1 0 1.944566 8.498212 2.371693 42 1 0 0.505974 10.884632 -0.871753 43 1 0 -1.366777 11.708185 0.598859 44 1 0 -0.910062 10.827572 5.197698 45 1 0 0.190124 9.913130 6.237514 46 1 0 -0.388003 6.452609 3.714435 47 1 0 -2.155296 6.497314 3.620383 48 1 0 -1.183246 7.378021 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831680 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655279 4.216188 4.777815 0.000000 5 N 5.378440 3.429586 5.616915 3.004801 0.000000 6 N 6.182094 4.704842 5.771510 3.121708 1.348271 7 N 7.489336 4.542718 5.744246 4.795772 2.185598 8 N 2.551627 5.223436 7.404593 2.810611 4.514180 9 N 9.329668 12.577371 13.255318 9.032117 10.426987 10 C 7.350237 5.172896 5.813062 4.229626 2.074952 11 C 6.307634 3.321077 5.597249 4.117198 1.344296 12 C 3.965827 2.911061 5.887555 2.415682 1.440250 13 C 3.993438 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063803 5.790717 2.436166 3.824311 15 C 3.753691 3.991401 5.469758 2.901694 5.033060 16 C 1.733004 4.199995 7.108102 2.962737 4.296264 17 C 1.712975 6.230188 9.481896 5.006189 5.942423 18 C 2.538971 6.267996 8.774570 4.116114 5.455302 19 C 8.173560 11.465571 12.345002 8.002625 9.420430 20 C 3.976234 7.543415 9.508919 4.793165 6.229246 21 C 4.690852 8.614030 10.868135 6.119335 7.228508 22 C 6.061819 9.833716 11.685734 6.999552 8.167445 23 C 6.750437 10.111325 11.288058 6.793366 8.237110 24 C 6.282527 9.221268 9.986533 5.628551 7.375808 25 C 4.970173 7.911080 9.025909 4.496458 6.326443 26 C 5.198966 2.365698 3.614112 2.345787 2.878113 27 C 6.351666 3.615334 2.342722 2.633980 3.659866 28 C 7.500250 4.068766 1.341734 4.015355 4.606999 29 C 7.731218 3.612043 2.345440 4.924648 4.942611 30 C 6.820056 2.344409 3.600930 4.776706 4.389524 31 C 5.518315 1.357313 4.053500 3.666056 3.355982 32 H 8.263873 6.222688 6.220201 4.910164 3.112924 33 H 6.232687 2.673546 5.807731 4.648877 2.126930 34 H 4.167086 4.757822 5.715338 0.970761 3.413009 35 H 2.839178 2.352894 6.087049 3.347110 4.019962 36 H 2.445147 7.119538 10.555260 6.063907 6.844126 37 H 4.413466 8.614997 11.380543 6.625192 7.451104 38 H 6.757564 10.685118 12.732576 8.021475 9.012778 39 H 7.105233 9.670418 9.842986 5.803610 7.712409 40 H 4.909900 7.309901 8.015214 3.633684 5.816038 41 H 6.505836 4.498556 2.585435 2.239571 3.915247 42 H 8.755117 4.498988 2.583733 5.963711 5.902535 43 H 7.251839 2.556107 4.497887 5.740971 5.045342 44 H 3.700208 2.319600 6.396021 3.345315 2.052662 45 H 3.617014 3.891644 6.706850 2.577473 2.053653 46 H 4.227990 4.804098 5.416707 2.555041 5.203605 47 H 3.541525 4.577847 6.407300 3.897240 5.934151 48 H 4.647027 3.727069 4.682895 3.259811 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827766 6.675357 0.000000 9 N 9.780777 11.995503 7.608463 0.000000 10 C 1.318584 1.356256 6.129830 10.830618 0.000000 11 C 2.202501 1.316399 5.756773 11.720957 2.080831 12 C 2.435732 3.585620 3.288220 9.919195 3.463119 13 C 3.210727 4.413596 2.959809 9.975291 4.228168 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699127 6.886751 3.135658 10.288709 6.730884 16 C 4.957203 6.459512 1.300712 8.866630 6.176393 17 C 6.431934 8.090090 2.300827 7.744171 7.689346 18 C 5.708334 7.603123 1.376160 6.844832 7.014867 19 C 8.852887 11.076995 6.466732 1.158931 9.957804 20 C 6.183378 8.269092 2.455416 5.378752 7.478788 21 C 7.159048 9.206756 3.726275 4.819549 8.411594 22 C 7.906198 10.033713 4.865291 3.500815 9.112281 23 C 7.797016 10.015914 5.071484 2.586650 8.973900 24 C 6.909322 9.160140 4.230315 3.503487 8.102969 25 C 6.047962 8.252746 2.851618 4.822717 7.313968 26 C 3.660017 4.168025 4.416994 11.331585 4.287137 27 C 4.040352 4.525592 5.179527 11.554461 4.492816 28 C 5.013275 4.953490 6.521647 12.881404 5.162905 29 C 5.607327 5.082423 7.185223 13.935879 5.627328 30 C 5.335919 4.756032 6.661275 13.759931 5.457783 31 C 4.413728 4.287573 5.338182 12.519260 4.809565 32 H 2.093536 2.144024 6.855706 10.843440 1.077154 33 H 3.225135 2.145373 6.092415 12.481193 3.138843 34 H 3.450934 5.364175 1.995169 8.158932 4.689765 35 H 5.073565 5.880972 3.315368 10.917510 6.018237 36 H 7.317951 8.950322 3.339809 7.701483 8.554801 37 H 7.529105 9.441239 4.069137 5.620882 8.761754 38 H 8.758700 10.837805 5.823074 3.479429 9.931146 39 H 7.113820 9.371678 4.865504 3.484928 8.241179 40 H 5.540811 7.723246 2.495556 5.635666 6.799137 41 H 3.976294 4.878660 4.934905 10.782833 4.541109 42 H 6.520402 5.769588 8.253938 14.945237 6.396472 43 H 6.091421 5.237920 7.413482 14.645945 6.122060 44 H 3.279004 3.905813 3.767060 10.645567 4.105402 45 H 2.599793 4.192900 2.687527 8.939268 3.800783 46 H 5.620795 7.057150 2.928835 9.535598 6.701923 47 H 6.657605 7.844539 3.443101 10.479345 7.722728 48 H 5.898803 6.796930 4.135808 11.232169 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549151 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477733 17 C 7.059633 4.642819 4.775274 3.903996 4.685479 18 C 6.701335 4.261540 4.243359 3.657515 4.328795 19 C 10.729000 8.843306 8.894512 8.885683 9.193769 20 C 7.539334 5.241589 5.256566 4.914255 5.440698 21 C 8.503624 6.289257 6.503710 6.129127 6.732218 22 C 9.460524 7.365751 7.566233 7.320384 7.834967 23 C 9.560194 7.552863 7.595952 7.511332 7.870756 24 C 8.714057 6.707602 6.562476 6.562978 6.804659 25 C 7.670188 5.508686 5.308914 5.204921 5.503899 26 C 3.274623 2.526942 1.516902 2.515737 3.005706 27 C 3.986434 3.631132 2.524537 3.557026 3.573420 28 C 4.569933 4.767813 3.792909 4.697814 4.577776 29 C 4.598189 5.104471 4.333103 5.071075 5.083686 30 C 3.985964 4.385459 3.832047 4.404096 4.703223 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639812 7.571110 33 H 1.077356 2.827095 3.681029 4.707061 5.884518 34 H 4.661540 2.620552 1.920116 2.501495 3.035400 35 H 4.647660 2.757701 2.158324 1.090038 2.155043 36 H 7.929052 5.585200 5.825823 4.937391 5.690512 37 H 8.659603 6.449466 6.798043 6.300345 7.019203 38 H 10.274781 8.229366 8.528026 8.252156 8.814278 39 H 9.033125 7.165585 6.900373 7.033039 7.137517 40 H 7.147302 5.020254 4.586421 4.572747 4.724574 41 H 4.480686 3.884816 2.719074 3.784436 3.663653 42 H 5.421530 6.151423 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676126 5.091554 5.453682 44 H 2.650855 1.086822 2.180831 2.667081 4.136702 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165343 4.168771 2.766972 2.156115 1.088133 47 H 6.755129 4.688679 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394681 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752697 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192417 5.727867 10.277351 6.743692 27 C 4.831656 7.194108 6.541544 10.561881 7.379017 28 C 6.074319 8.471407 7.885292 11.906745 8.755036 29 C 6.521302 8.908975 8.511964 12.922798 9.527378 30 C 5.825089 8.127479 7.909771 12.699388 9.051041 31 C 4.495734 6.774633 6.558646 11.440330 7.717164 32 H 7.043091 8.465478 7.693698 10.053685 7.990195 33 H 5.483050 7.204114 7.028735 11.452380 8.019259 34 H 2.498464 4.243896 3.233191 7.104562 3.827132 35 H 2.116813 4.256529 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725002 2.720556 4.572257 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755351 4.025090 2.674280 4.583379 2.142896 41 H 4.854457 7.114041 6.284527 9.832544 6.940992 42 H 7.578769 9.968738 9.584196 13.946312 10.596232 43 H 6.468239 8.672353 8.596874 13.568341 9.808874 44 H 3.049303 4.665486 4.602093 9.545824 5.747076 45 H 2.623371 3.921539 3.446824 7.860640 4.308943 46 H 2.745621 4.789293 4.146989 8.477245 5.020534 47 H 2.700052 4.528905 4.396528 9.376474 5.559683 48 H 3.427317 5.715040 5.377685 10.154595 6.478355 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012198 9.055098 9.015266 7.911965 6.700158 27 C 8.711416 9.628435 9.393108 8.173883 7.079437 28 C 10.088299 11.010347 10.757909 9.520392 8.445693 29 C 10.817760 11.836887 11.713371 10.535974 9.383830 30 C 10.270430 11.383242 11.420371 10.341303 9.107803 31 C 8.912955 10.044799 10.136572 9.106830 7.846111 32 H 8.879326 9.442938 9.191027 8.330427 7.694277 33 H 8.970003 10.022686 10.224551 9.403435 8.276904 34 H 5.160746 6.037924 5.861530 4.729844 3.552048 35 H 6.797327 8.060484 8.379223 7.515490 6.143620 36 H 2.914980 4.237331 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296473 9.101415 8.733036 7.457222 6.460441 42 H 11.892838 12.903428 12.754390 11.557536 10.424636 43 H 10.976484 12.139625 12.262296 11.233662 9.970254 44 H 6.692583 7.867238 8.214292 7.467622 6.220832 45 H 5.283433 6.336370 6.570619 5.817255 4.652526 46 H 6.374897 7.348605 7.216841 6.058104 4.837728 47 H 6.758734 7.900331 8.039839 7.068829 5.767791 48 H 7.786841 8.873836 8.856165 7.736172 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176867 5.176487 5.772252 6.334925 6.329224 33 H 3.348074 4.237503 4.660441 4.382051 3.515009 34 H 3.182844 3.590532 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235667 8.262802 9.533169 9.935399 9.105491 37 H 8.309226 9.146101 10.504750 11.118318 10.448019 38 H 10.029813 10.650166 12.032743 12.826657 12.324541 39 H 8.139323 8.219534 9.518576 10.628894 10.573998 40 H 5.883814 6.142768 7.490292 8.483726 8.304192 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359488 3.616188 4.721983 5.487675 5.324556 47 H 3.997924 4.616556 5.528316 5.915555 5.449094 48 H 2.664474 3.042591 3.799991 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902221 4.150439 0.000000 34 H 4.417800 5.331267 5.207679 0.000000 35 H 2.797024 7.017849 4.409610 3.507371 0.000000 36 H 7.756328 9.310272 8.046206 5.279222 5.197183 37 H 9.072870 9.301193 9.026169 5.700329 6.817862 38 H 10.971872 10.242490 10.818344 7.063394 8.931860 39 H 9.411368 8.364184 9.786883 4.994567 8.045868 40 H 7.099414 7.196734 7.761628 2.741971 5.591223 41 H 3.357700 5.078580 4.931258 3.150423 4.414837 42 H 3.376614 7.024990 5.155082 6.903201 5.941829 43 H 2.128704 7.013690 3.759000 6.533451 4.522016 44 H 2.962227 5.150014 2.559373 3.528067 2.456505 45 H 4.131972 4.665052 3.718582 2.379851 3.252109 46 H 4.351665 7.432436 6.365627 2.576274 3.053653 47 H 4.501211 8.585663 6.689816 3.866919 2.513065 48 H 3.200021 7.616008 5.752994 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279475 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941992 4.287730 0.000000 40 H 4.756023 4.283206 4.941577 2.469164 0.000000 41 H 8.187344 8.843067 10.147172 7.398563 5.472349 42 H 10.990458 12.196732 13.897870 11.612039 9.505211 43 H 9.597243 11.068625 13.046749 11.520540 9.212934 44 H 5.528241 6.684868 8.665985 8.017228 5.814973 45 H 4.820991 5.454494 7.177332 6.353724 4.313718 46 H 5.806222 6.818421 8.372630 6.278720 3.955073 47 H 5.431136 6.955505 8.830807 7.476242 5.102175 48 H 6.719079 8.079679 9.865089 7.988505 5.618477 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380581 6.440119 6.187559 4.648969 4.321500 47 H 4.729872 6.819838 6.074911 4.773852 4.900833 48 H 3.322963 5.107478 4.707068 4.427745 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244820487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846549724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000013 0.000017 -0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3573. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2347 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3573. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 0.000001137 -0.000000216 2 9 0.000001295 0.000001512 0.000000478 3 9 0.000000563 0.000000450 0.000000228 4 8 -0.000000103 -0.000000136 -0.000000058 5 7 0.000001403 -0.000000227 0.000000656 6 7 0.000001114 -0.000000912 0.000000785 7 7 0.000002013 -0.000000534 0.000001318 8 7 -0.000000523 0.000000164 -0.000000341 9 7 -0.000002257 -0.000003123 -0.000000891 10 6 0.000001651 -0.000001125 0.000000819 11 6 0.000001897 0.000000099 0.000000953 12 6 0.000000825 0.000000192 0.000000413 13 6 0.000000387 0.000000312 0.000000066 14 6 -0.000000141 0.000000990 -0.000000123 15 6 -0.000000571 0.000001236 -0.000000412 16 6 -0.000000310 0.000000717 -0.000000330 17 6 -0.000000723 0.000000487 -0.000000412 18 6 -0.000000811 -0.000000025 -0.000000328 19 6 -0.000002344 -0.000002335 -0.000001160 20 6 -0.000001091 -0.000000697 -0.000000455 21 6 -0.000001200 -0.000000911 -0.000000550 22 6 -0.000001352 -0.000001605 -0.000000733 23 6 -0.000001667 -0.000001983 -0.000000716 24 6 -0.000001608 -0.000001752 -0.000000479 25 6 -0.000001322 -0.000001078 -0.000000595 26 6 0.000000594 0.000000778 0.000000239 27 6 0.000000423 0.000000473 0.000000199 28 6 0.000000780 0.000000630 0.000000411 29 6 0.000001094 0.000001323 0.000000467 30 6 0.000001286 0.000001567 0.000000569 31 6 0.000001005 0.000001230 0.000000545 32 1 0.000001712 -0.000001587 0.000001067 33 1 0.000001990 0.000000477 0.000001057 34 1 -0.000000279 -0.000000282 -0.000000079 35 1 0.000000286 0.000001422 0.000000016 36 1 -0.000000722 0.000000542 -0.000000459 37 1 -0.000001014 -0.000000605 -0.000000506 38 1 -0.000001597 -0.000001673 -0.000000737 39 1 -0.000001863 -0.000001989 -0.000000799 40 1 -0.000001257 -0.000000908 -0.000000628 41 1 0.000000106 0.000000012 0.000000036 42 1 0.000001337 0.000001478 0.000000553 43 1 0.000001664 0.000001961 0.000000703 44 1 0.000001027 0.000000636 0.000000507 45 1 0.000000600 -0.000000111 0.000000383 46 1 -0.000000860 0.000000742 -0.000000530 47 1 -0.000000841 0.000001588 -0.000000600 48 1 -0.000000408 0.000001443 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000054 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 3.68D-11 DEPred=-1.42D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.96088364D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35645 0.64355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 -0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 -0.00000 0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 -0.00000 2.62251 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 -0.00000 -0.00000 0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 -0.00000 0.00000 -0.00000 1.78302 A7 1.78457 0.00000 -0.00000 0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 -0.00000 0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 -0.00000 0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.635192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090839 6.694010 2 9 0 -1.723568 11.016850 3.033706 3 9 0 2.311080 9.211223 -0.086312 4 8 0 1.182467 8.320948 4.470129 5 7 0 1.081536 11.278819 4.989412 6 7 0 2.355160 11.067795 5.378240 7 7 0 2.183461 13.004702 4.225259 8 7 0 -0.474356 7.323293 6.509528 9 7 0 3.564425 4.011029 12.041785 10 6 0 2.971851 12.129517 4.897510 11 6 0 1.001229 12.430686 4.301018 12 6 0 0.044782 10.309817 5.235368 13 6 0 0.064244 9.133171 4.230340 14 6 0 -1.252294 8.309446 4.388236 15 6 0 -1.246137 7.079333 3.480129 16 6 0 -1.420545 7.885672 5.816485 17 6 0 -2.169511 7.368999 8.064573 18 6 0 -0.874060 7.026974 7.792590 19 6 0 2.813722 4.524078 11.323213 20 6 0 0.071478 6.388578 8.713489 21 6 0 -0.191069 6.311955 10.084732 22 6 0 0.701818 5.700183 10.942720 23 6 0 1.886971 5.155130 10.439306 24 6 0 2.162993 5.231905 9.071958 25 6 0 1.260681 5.843346 8.221579 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216691 9.193191 1.985000 28 6 0 1.305863 9.653686 0.684412 29 6 0 0.399078 10.549148 0.148835 30 6 0 -0.633364 11.001703 0.958259 31 6 0 -0.719154 10.539122 2.255744 32 1 0 4.028210 12.281040 5.043827 33 1 0 0.073643 12.798907 3.895195 34 1 0 1.028591 7.882515 5.322465 35 1 0 -2.084132 8.959727 4.117381 36 1 0 -2.727622 7.220855 8.972579 37 1 0 -1.093668 6.747428 10.489821 38 1 0 0.493883 5.647050 12.001425 39 1 0 3.079485 4.810983 8.684757 40 1 0 1.467164 5.898141 7.163154 41 1 0 1.944554 8.498199 2.371681 42 1 0 0.505968 10.884644 -0.871748 43 1 0 -1.366771 11.708205 0.598874 44 1 0 -0.910047 10.827568 5.197707 45 1 0 0.190140 9.913116 6.237514 46 1 0 -0.388024 6.452609 3.714421 47 1 0 -2.155317 6.497326 3.620379 48 1 0 -1.183268 7.378032 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831691 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655286 4.216188 4.777814 0.000000 5 N 5.378466 3.429581 5.616912 3.004804 0.000000 6 N 6.182123 4.704833 5.771493 3.121705 1.348271 7 N 7.489360 4.542711 5.744250 4.795780 2.185598 8 N 2.551627 5.223431 7.404595 2.810610 4.514171 9 N 9.329668 12.577356 13.255324 9.032114 10.426959 10 C 7.350265 5.172886 5.813049 4.229628 2.074951 11 C 6.307656 3.321073 5.597259 4.117207 1.344296 12 C 3.965850 2.911060 5.887554 2.415682 1.440250 13 C 3.993448 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824311 15 C 3.753677 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230193 9.481899 5.006195 5.942442 18 C 2.538971 6.267994 8.774574 4.116117 5.455305 19 C 8.173561 11.465557 12.345008 8.002622 9.420405 20 C 3.976234 7.543409 9.508924 4.793167 6.229239 21 C 4.690851 8.614032 10.868148 6.119348 7.228523 22 C 6.061819 9.833715 11.685747 6.999562 8.167450 23 C 6.750438 10.111314 11.288064 6.793365 8.237089 24 C 6.282528 9.221249 9.986531 5.628538 7.375764 25 C 4.970174 7.911063 9.025906 4.496444 6.326402 26 C 5.198972 2.365698 3.614112 2.345787 2.878110 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731222 3.612043 2.345440 4.924647 4.942606 30 C 6.820062 2.344410 3.600930 4.776706 4.389518 31 C 5.518322 1.357313 4.053500 3.666056 3.355976 32 H 8.263903 6.222677 6.220180 4.910164 3.112923 33 H 6.232704 2.673547 5.807754 4.648889 2.126930 34 H 4.167094 4.757821 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119544 10.555263 6.063914 6.844149 37 H 4.413465 8.615009 11.380562 6.625213 7.451142 38 H 6.757562 10.685121 12.732593 8.021490 9.012796 39 H 7.105235 9.670392 9.842978 5.803586 7.712346 40 H 4.909903 7.309876 8.015202 3.633652 5.815974 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902529 43 H 7.251846 2.556108 4.497887 5.740971 5.045335 44 H 3.700231 2.319600 6.396022 3.345315 2.052662 45 H 3.617044 3.891644 6.706849 2.577473 2.053653 46 H 4.227978 4.804097 5.416704 2.555039 5.203606 47 H 3.541502 4.577848 6.407300 3.897239 5.934151 48 H 4.647014 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675349 0.000000 9 N 9.780751 11.995470 7.608463 0.000000 10 C 1.318584 1.356256 6.129824 10.830589 0.000000 11 C 2.202501 1.316399 5.756764 11.720925 2.080831 12 C 2.435732 3.585620 3.288209 9.919170 3.463119 13 C 3.210722 4.413599 2.959805 9.975283 4.228166 14 C 4.647829 5.820343 2.465272 10.012691 5.718016 15 C 5.699122 6.886753 3.135669 10.288729 6.730881 16 C 4.957208 6.459515 1.300712 8.866631 6.176398 17 C 6.431961 8.090108 2.300827 7.744172 7.689371 18 C 5.708343 7.603125 1.376160 6.844832 7.014875 19 C 8.852864 11.076965 6.466732 1.158931 9.957779 20 C 6.183377 8.269085 2.455417 5.378752 7.478786 21 C 7.159075 9.206773 3.726277 4.819548 8.411621 22 C 7.906215 10.033720 4.865292 3.500815 9.112297 23 C 7.796999 10.015891 5.071485 2.586650 8.973882 24 C 6.909276 9.160092 4.230315 3.503487 8.102921 25 C 6.047919 8.252704 2.851616 4.822717 7.313924 26 C 3.660005 4.168027 4.416992 11.331579 4.287129 27 C 4.040338 4.525596 5.179528 11.554462 4.492807 28 C 5.013258 4.953492 6.521648 12.881406 5.162892 29 C 5.607310 5.082420 7.185223 13.935877 5.627312 30 C 5.335904 4.756026 6.661274 13.759924 5.457768 31 C 4.413715 4.287568 5.338179 12.519251 4.809553 32 H 2.093536 2.144024 6.855701 10.843413 1.077154 33 H 3.225135 2.145373 6.092405 12.481158 3.138843 34 H 3.450928 5.364176 1.995169 8.158929 4.689763 35 H 5.073561 5.880970 3.315367 10.917508 6.018234 36 H 7.317984 8.950345 3.339809 7.701484 8.554832 37 H 7.529160 9.441282 4.069140 5.620881 8.761808 38 H 8.758733 10.837826 5.823076 3.479428 9.931179 39 H 7.113747 9.371607 4.865502 3.484929 8.241102 40 H 5.540737 7.723180 2.495553 5.635666 6.799064 41 H 3.976282 4.878668 4.934907 10.782837 4.541103 42 H 6.520384 5.769585 8.253938 14.945236 6.396454 43 H 6.091406 5.237911 7.413480 14.645935 6.122043 44 H 3.279005 3.905811 3.767047 10.645539 4.105402 45 H 2.599797 4.192899 2.687514 8.939239 3.800784 46 H 5.620791 7.057153 2.928850 9.535626 6.701921 47 H 6.657601 7.844540 3.443113 10.479370 7.722726 48 H 5.898796 6.796931 4.135818 11.232190 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428781 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059647 4.642834 4.775281 3.903996 4.685473 18 C 6.701335 4.261539 4.243360 3.657516 4.328800 19 C 10.728970 8.843284 8.894504 8.885685 9.193788 20 C 7.539324 5.241579 5.256564 4.914257 5.440708 21 C 8.503634 6.289265 6.503718 6.129130 6.732222 22 C 9.460524 7.365751 7.566238 7.320387 7.834976 23 C 9.560170 7.552843 7.595947 7.511335 7.870773 24 C 8.714012 6.707566 6.562460 6.562979 6.804683 25 C 7.670148 5.508651 5.308898 5.204922 5.503921 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986444 3.631132 2.524537 3.557026 3.573420 28 C 4.569942 4.767812 3.792909 4.697814 4.577776 29 C 4.598194 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126779 6.639810 7.571106 33 H 1.077356 2.827095 3.681037 4.707065 5.884525 34 H 4.661541 2.620547 1.920115 2.501498 3.035406 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929070 5.585218 5.825831 4.937391 5.690504 37 H 8.659636 6.449494 6.798061 6.300350 7.019202 38 H 10.274794 8.229375 8.528036 8.252159 8.814283 39 H 9.033061 7.165535 6.900349 7.033039 7.137546 40 H 7.147241 5.020201 4.586393 4.572747 4.724605 41 H 4.480698 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151422 5.412401 6.114782 6.040621 43 H 4.453680 5.044308 4.676126 5.091555 5.453682 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841162 4.206709 46 H 6.165348 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727869 10.277347 6.743691 27 C 4.831656 7.194112 6.541547 10.561882 7.379020 28 C 6.074319 8.471411 7.885295 11.906746 8.755039 29 C 6.521302 8.908978 8.511966 12.922797 9.527379 30 C 5.825089 8.127483 7.909771 12.699381 9.051039 31 C 4.495734 6.774637 6.558647 11.440322 7.717162 32 H 7.043096 8.465506 7.693709 10.053662 7.990197 33 H 5.483050 7.204121 7.028730 11.452349 8.019244 34 H 2.498467 4.243903 3.233195 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931685 37 H 4.821049 2.724999 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025094 2.674281 4.583378 2.142896 41 H 4.854458 7.114045 6.284532 9.832548 6.940997 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568332 9.808872 44 H 3.049303 4.665497 4.602089 9.545798 5.747063 45 H 2.623377 3.921560 3.446825 7.860614 4.308933 46 H 2.745622 4.789289 4.146997 8.477271 5.020550 47 H 2.700051 4.528893 4.396532 9.376497 5.559695 48 H 3.427317 5.715034 5.377690 10.154615 6.478366 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012206 9.055103 9.015262 7.911953 6.700145 27 C 8.711427 9.628445 9.393110 8.173876 7.079429 28 C 10.088310 11.010356 10.757912 9.520386 8.445687 29 C 10.817768 11.836894 11.713370 10.535966 9.383822 30 C 10.270436 11.383246 11.420366 10.341290 9.107792 31 C 8.912961 10.044802 10.136565 9.106816 7.846098 32 H 8.879359 9.442960 9.191012 8.330377 7.694234 33 H 8.970005 10.022679 10.224524 9.403392 8.276865 34 H 5.160757 6.037932 5.861528 4.729831 3.552033 35 H 6.797328 8.060484 8.379222 7.515488 6.143618 36 H 2.914976 4.237329 5.264312 5.280522 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296487 9.101428 8.733041 7.457218 6.460436 42 H 11.892847 12.903436 12.754390 11.557529 10.424629 43 H 10.976488 12.139627 12.262289 11.233648 9.970241 44 H 6.692585 7.867233 8.214269 7.467585 6.220798 45 H 5.283443 6.336370 6.570596 5.817212 4.652483 46 H 6.374907 7.348620 7.216865 6.058135 4.837758 47 H 6.758734 7.900338 8.039860 7.068861 5.767822 48 H 7.786847 8.873846 8.856183 7.736195 6.466013 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176855 5.176473 5.772232 6.334903 6.329205 33 H 3.348089 4.237522 4.660462 4.382070 3.515023 34 H 3.182844 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235673 8.262807 9.533173 9.935403 9.105496 37 H 8.309243 9.146120 10.504768 11.118334 10.448034 38 H 10.029823 10.650180 12.032757 12.826669 12.324549 39 H 8.139303 8.219519 9.518563 10.628879 10.573979 40 H 5.883792 6.142750 7.490277 8.483710 8.304173 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721981 5.487673 5.324554 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774526 0.000000 33 H 2.902233 4.150439 0.000000 34 H 4.417800 5.331264 5.207681 0.000000 35 H 2.797025 7.017845 4.409610 3.507372 0.000000 36 H 7.756334 9.310308 8.046215 5.279230 5.197182 37 H 9.072884 9.301255 9.026191 5.700349 6.817865 38 H 10.971879 10.242532 10.818347 7.063408 8.931861 39 H 9.411347 8.364102 9.786824 4.994545 8.045865 40 H 7.099392 7.196659 7.761574 2.741938 5.591220 41 H 3.357700 5.078570 4.931278 3.150425 4.414837 42 H 3.376614 7.024965 5.155100 6.903202 5.941830 43 H 2.128704 7.013670 3.759010 6.533451 4.522016 44 H 2.962227 5.150014 2.559368 3.528062 2.456503 45 H 4.131972 4.665054 3.718578 2.379845 3.252112 46 H 4.351663 7.432432 6.365635 2.576283 3.053653 47 H 4.501212 8.585660 6.689821 3.866926 2.513065 48 H 3.200020 7.616001 5.753003 3.671868 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279465 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293871 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843087 10.147190 7.398551 5.472332 42 H 10.990461 12.196748 13.897882 11.612026 9.505197 43 H 9.597248 11.068637 13.046754 11.520519 9.212915 44 H 5.528256 6.684888 8.665988 8.017180 5.814925 45 H 4.821015 5.454527 7.177343 6.353666 4.313655 46 H 5.806216 6.818423 8.372641 6.278758 3.955113 47 H 5.431120 6.955493 8.830807 7.476284 5.102220 48 H 6.719071 8.079679 9.865096 7.988534 5.618504 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187557 4.648968 4.321502 47 H 4.729871 6.819839 6.074912 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246096329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847825574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 -0.000011 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2183. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3333 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2183. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 0.000001179 -0.000000276 2 9 0.000001225 0.000001529 0.000000533 3 9 0.000000555 0.000000448 0.000000244 4 8 -0.000000068 -0.000000153 0.000000003 5 7 0.000001181 -0.000000198 0.000000693 6 7 0.000001154 -0.000000891 0.000000725 7 7 0.000002077 -0.000000518 0.000001118 8 7 -0.000000657 0.000000124 -0.000000356 9 7 -0.000002322 -0.000003089 -0.000000968 10 6 0.000001737 -0.000001057 0.000001022 11 6 0.000001769 -0.000000092 0.000000989 12 6 0.000000811 0.000000182 0.000000423 13 6 0.000000312 0.000000516 0.000000143 14 6 -0.000000041 0.000000988 -0.000000090 15 6 -0.000000573 0.000001184 -0.000000426 16 6 -0.000000316 0.000000721 -0.000000236 17 6 -0.000000589 0.000000516 -0.000000368 18 6 -0.000000769 -0.000000035 -0.000000406 19 6 -0.000002036 -0.000002573 -0.000000849 20 6 -0.000001099 -0.000000664 -0.000000599 21 6 -0.000001176 -0.000000893 -0.000000519 22 6 -0.000001505 -0.000001499 -0.000000642 23 6 -0.000001781 -0.000001901 -0.000000759 24 6 -0.000001679 -0.000001704 -0.000000795 25 6 -0.000001310 -0.000001125 -0.000000604 26 6 0.000000563 0.000000737 0.000000275 27 6 0.000000414 0.000000465 0.000000228 28 6 0.000000653 0.000000796 0.000000250 29 6 0.000001136 0.000001251 0.000000537 30 6 0.000001340 0.000001502 0.000000594 31 6 0.000001149 0.000001206 0.000000388 32 1 0.000001739 -0.000001575 0.000001075 33 1 0.000002062 0.000000490 0.000001049 34 1 -0.000000265 -0.000000292 -0.000000140 35 1 0.000000262 0.000001406 0.000000016 36 1 -0.000000746 0.000000526 -0.000000421 37 1 -0.000001030 -0.000000550 -0.000000485 38 1 -0.000001570 -0.000001658 -0.000000712 39 1 -0.000001830 -0.000002051 -0.000000789 40 1 -0.000001276 -0.000000942 -0.000000585 41 1 0.000000136 0.000000007 0.000000074 42 1 0.000001335 0.000001458 0.000000605 43 1 0.000001649 0.000001957 0.000000705 44 1 0.000001119 0.000000610 0.000000521 45 1 0.000000598 -0.000000103 0.000000289 46 1 -0.000000884 0.000000759 -0.000000542 47 1 -0.000000845 0.000001583 -0.000000600 48 1 -0.000000393 0.000001420 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003089 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000030 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -3.09D-11 DEPred=-2.64D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.05050778D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62779 0.37221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 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-0.00000 3.14074 D97 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 -0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 -0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.513644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900798 8.090847 6.694012 2 9 0 -1.723571 11.016846 3.033703 3 9 0 2.311086 9.211226 -0.086309 4 8 0 1.182469 8.320952 4.470132 5 7 0 1.081531 11.278824 4.989413 6 7 0 2.355153 11.067804 5.378246 7 7 0 2.183454 13.004707 4.225259 8 7 0 -0.474356 7.323291 6.509527 9 7 0 3.564421 4.011016 12.041780 10 6 0 2.971844 12.129526 4.897515 11 6 0 1.001223 12.430688 4.301015 12 6 0 0.044778 10.309820 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246130 7.079330 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169507 7.369007 8.064575 18 6 0 -0.874057 7.026976 7.792591 19 6 0 2.813719 4.524068 11.323209 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191060 6.311968 10.084734 22 6 0 0.701826 5.700194 10.942721 23 6 0 1.886969 5.155123 10.439304 24 6 0 2.162984 5.231885 9.071953 25 6 0 1.260673 5.843329 8.221575 26 6 0 0.183185 9.635529 2.803988 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305866 9.653687 0.684413 29 6 0 0.399080 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028201 12.281052 5.043836 33 1 0 0.073637 12.798906 3.895188 34 1 0 1.028593 7.882518 5.322466 35 1 0 -2.084131 8.959723 4.117379 36 1 0 -2.727617 7.220865 8.972583 37 1 0 -1.093652 6.747455 10.489825 38 1 0 0.493897 5.647071 12.001428 39 1 0 3.079468 4.810950 8.684750 40 1 0 1.467150 5.898114 7.163149 41 1 0 1.944559 8.498204 2.371685 42 1 0 0.505971 10.884641 -0.871749 43 1 0 -1.366773 11.708199 0.598870 44 1 0 -0.910052 10.827568 5.197705 45 1 0 0.190135 9.913120 6.237514 46 1 0 -0.388017 6.452609 3.714425 47 1 0 -2.155310 6.497322 3.620379 48 1 0 -1.183260 7.378028 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831687 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378457 3.429582 5.616913 3.004803 0.000000 6 N 6.182114 4.704835 5.771497 3.121706 1.348271 7 N 7.489351 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514174 9 N 9.329668 12.577360 13.255322 9.032115 10.426968 10 C 7.350255 5.172889 5.813052 4.229628 2.074952 11 C 6.307648 3.321074 5.597257 4.117205 1.344296 12 C 3.965842 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753682 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942435 18 C 2.538971 6.267994 8.774573 4.116116 5.455303 19 C 8.173560 11.465561 12.345006 8.002623 9.420413 20 C 3.976234 7.543410 9.508922 4.793166 6.229241 21 C 4.690851 8.614030 10.868143 6.119342 7.228515 22 C 6.061819 9.833713 11.685742 6.999558 8.167446 23 C 6.750437 10.111317 11.288063 6.793365 8.237096 24 C 6.282528 9.221256 9.986533 5.628544 7.375781 25 C 4.970174 7.911069 9.025909 4.496450 6.326418 26 C 5.198970 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731220 3.612043 2.345440 4.924647 4.942607 30 C 6.820059 2.344409 3.600930 4.776706 4.389519 31 C 5.518319 1.357313 4.053500 3.666055 3.355978 32 H 8.263894 6.222680 6.220185 4.910165 3.112923 33 H 6.232697 2.673547 5.807748 4.648886 2.126930 34 H 4.167091 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555263 6.063912 6.844141 37 H 4.413465 8.615002 11.380554 6.625204 7.451124 38 H 6.757563 10.685118 12.732586 8.021483 9.012786 39 H 7.105234 9.670402 9.842983 5.803596 7.712371 40 H 4.909902 7.309887 8.015209 3.633666 5.816000 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251843 2.556107 4.497887 5.740971 5.045337 44 H 3.700223 2.319600 6.396022 3.345315 2.052662 45 H 3.617034 3.891644 6.706849 2.577473 2.053653 46 H 4.227982 4.804097 5.416706 2.555040 5.203606 47 H 3.541510 4.577847 6.407300 3.897240 5.934151 48 H 4.647018 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675352 0.000000 9 N 9.780760 11.995481 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830599 0.000000 11 C 2.202501 1.316399 5.756767 11.720935 2.080831 12 C 2.435732 3.585620 3.288212 9.919177 3.463119 13 C 3.210724 4.413598 2.959806 9.975286 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288722 6.730882 16 C 4.957207 6.459514 1.300712 8.866630 6.176396 17 C 6.431952 8.090101 2.300827 7.744171 7.689363 18 C 5.708340 7.603124 1.376160 6.844832 7.014872 19 C 8.852872 11.076975 6.466732 1.158931 9.957788 20 C 6.183377 8.269087 2.455417 5.378752 7.478787 21 C 7.159063 9.206764 3.726276 4.819548 8.411609 22 C 7.906207 10.033715 4.865291 3.500815 9.112289 23 C 7.797005 10.015899 5.071484 2.586650 8.973888 24 C 6.909294 9.160111 4.230315 3.503487 8.102940 25 C 6.047937 8.252721 2.851617 4.822716 7.313942 26 C 3.660008 4.168026 4.416993 11.331581 4.287131 27 C 4.040342 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521647 12.881405 5.162895 29 C 5.607314 5.082421 7.185223 13.935877 5.627316 30 C 5.335908 4.756028 6.661274 13.759926 5.457772 31 C 4.413718 4.287570 5.338180 12.519254 4.809556 32 H 2.093536 2.144024 6.855703 10.843423 1.077154 33 H 3.225135 2.145373 6.092408 12.481168 3.138843 34 H 3.450930 5.364177 1.995169 8.158930 4.689764 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317973 8.950336 3.339809 7.701483 8.554822 37 H 7.529137 9.441261 4.069139 5.620881 8.761785 38 H 8.758718 10.837814 5.823075 3.479428 9.931164 39 H 7.113776 9.371636 4.865503 3.484928 8.241134 40 H 5.540768 7.723208 2.495555 5.635666 6.799095 41 H 3.976285 4.878666 4.934906 10.782836 4.541105 42 H 6.520389 5.769586 8.253938 14.945236 6.396459 43 H 6.091410 5.237913 7.413480 14.645938 6.122047 44 H 3.279005 3.905812 3.767050 10.645547 4.105402 45 H 2.599796 4.192899 2.687518 8.939247 3.800784 46 H 5.620792 7.057153 2.928845 9.535617 6.701922 47 H 6.657602 7.844540 3.443110 10.479362 7.722726 48 H 5.898797 6.796931 4.135814 11.232183 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059641 4.642829 4.775279 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328798 19 C 10.728979 8.843290 8.894507 8.885684 9.193782 20 C 7.539326 5.241582 5.256564 4.914256 5.440705 21 C 8.503627 6.289260 6.503714 6.129129 6.732222 22 C 9.460521 7.365749 7.566235 7.320386 7.834974 23 C 9.560177 7.552849 7.595948 7.511334 7.870768 24 C 8.714029 6.707579 6.562467 6.562979 6.804675 25 C 7.670163 5.508664 5.308905 5.204922 5.503914 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929063 5.585212 5.825828 4.937391 5.690507 37 H 8.659620 6.449480 6.798053 6.300348 7.019203 38 H 10.274785 8.229369 8.528031 8.252158 8.814282 39 H 9.033086 7.165554 6.900359 7.033040 7.137536 40 H 7.147266 5.020222 4.586405 4.572748 4.724594 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219824 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792105 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922797 9.527378 30 C 5.825089 8.127482 7.909771 12.699383 9.051039 31 C 4.495734 6.774635 6.558646 11.440324 7.717162 32 H 7.043094 8.465497 7.693706 10.053671 7.990197 33 H 5.483050 7.204117 7.028730 11.452358 8.019248 34 H 2.498466 4.243901 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850542 5.055451 4.635703 2.665087 3.396883 39 H 6.158812 5.871968 4.619209 2.667281 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672355 8.596873 13.568335 9.808872 44 H 3.049302 4.665492 4.602089 9.545805 5.747066 45 H 2.623375 3.921553 3.446824 7.860621 4.308935 46 H 2.745622 4.789290 4.146995 8.477262 5.020545 47 H 2.700051 4.528898 4.396531 9.376490 5.559692 48 H 3.427317 5.715036 5.377688 10.154608 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012202 9.055100 9.015263 7.911958 6.700151 27 C 8.711423 9.628441 9.393109 8.173880 7.079433 28 C 10.088305 11.010352 10.757911 9.520389 8.445690 29 C 10.817764 11.836890 11.713370 10.535970 9.383826 30 C 10.270433 11.383243 11.420367 10.341295 9.107797 31 C 8.912957 10.044800 10.136567 9.106821 7.846103 32 H 8.879345 9.442951 9.191018 8.330398 7.694252 33 H 8.970001 10.022678 10.224532 9.403408 8.276880 34 H 5.160753 6.037928 5.861528 4.729836 3.552039 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296482 9.101423 8.733039 7.457221 6.460439 42 H 11.892843 12.903432 12.754390 11.557533 10.424632 43 H 10.976485 12.139625 12.262291 11.233653 9.970246 44 H 6.692581 7.867232 8.214276 7.467598 6.220810 45 H 5.283436 6.336367 6.570602 5.817228 4.652499 46 H 6.374904 7.348615 7.216857 6.058125 4.837748 47 H 6.758736 7.900337 8.039854 7.068850 5.767812 48 H 7.786845 8.873843 8.856177 7.736187 6.466005 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176477 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235671 8.262805 9.533172 9.935402 9.105494 37 H 8.309235 9.146111 10.504760 11.118326 10.448026 38 H 10.029818 10.650174 12.032751 12.826663 12.324544 39 H 8.139311 8.219527 9.518569 10.628886 10.573987 40 H 5.883802 6.142759 7.490284 8.483718 8.304181 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331266 5.207681 0.000000 35 H 2.797024 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310296 8.046211 5.279227 5.197183 37 H 9.072877 9.301230 9.026177 5.700341 6.817863 38 H 10.971874 10.242514 10.818341 7.063402 8.931860 39 H 9.411356 8.364136 9.786847 4.994554 8.045866 40 H 7.099401 7.196691 7.761596 2.741952 5.591222 41 H 3.357700 5.078573 4.931273 3.150424 4.414837 42 H 3.376614 7.024972 5.155096 6.903201 5.941829 43 H 2.128704 7.013675 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528064 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432434 6.365634 2.576280 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200020 7.616002 5.753001 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279470 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187348 8.843079 10.147183 7.398557 5.472340 42 H 10.990460 12.196740 13.897877 11.612032 9.505204 43 H 9.597246 11.068630 13.046750 11.520528 9.212923 44 H 5.528250 6.684876 8.665983 8.017197 5.814944 45 H 4.821007 5.454511 7.177335 6.353688 4.313680 46 H 5.806218 6.818423 8.372638 6.278744 3.955098 47 H 5.431126 6.955499 8.830809 7.476269 5.102203 48 H 6.719074 8.079679 9.865094 7.988524 5.618495 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648969 4.321502 47 H 4.729871 6.819839 6.074911 4.773851 4.900835 48 H 3.322963 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246068862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847798102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3110 1732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2967 2940. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000290 0.000001172 -0.000000218 2 9 0.000001211 0.000001539 0.000000539 3 9 0.000000521 0.000000460 0.000000266 4 8 -0.000000048 -0.000000149 -0.000000030 5 7 0.000001258 -0.000000246 0.000000720 6 7 0.000001208 -0.000000908 0.000000712 7 7 0.000002094 -0.000000549 0.000001197 8 7 -0.000000555 0.000000082 -0.000000249 9 7 -0.000002343 -0.000003064 -0.000000986 10 6 0.000001634 -0.000001060 0.000000963 11 6 0.000001857 0.000000030 0.000000946 12 6 0.000000803 0.000000173 0.000000427 13 6 0.000000354 0.000000418 0.000000167 14 6 -0.000000034 0.000000977 -0.000000145 15 6 -0.000000562 0.000001196 -0.000000422 16 6 -0.000000303 0.000000718 -0.000000204 17 6 -0.000000586 0.000000488 -0.000000398 18 6 -0.000000791 -0.000000009 -0.000000436 19 6 -0.000001895 -0.000002671 -0.000000718 20 6 -0.000001125 -0.000000665 -0.000000535 21 6 -0.000001215 -0.000000876 -0.000000620 22 6 -0.000001642 -0.000001449 -0.000000639 23 6 -0.000001779 -0.000001894 -0.000000790 24 6 -0.000001623 -0.000001693 -0.000000869 25 6 -0.000001387 -0.000001061 -0.000000628 26 6 0.000000631 0.000000698 0.000000282 27 6 0.000000470 0.000000441 0.000000168 28 6 0.000000718 0.000000721 0.000000307 29 6 0.000001152 0.000001254 0.000000502 30 6 0.000001322 0.000001549 0.000000532 31 6 0.000001036 0.000001280 0.000000446 32 1 0.000001720 -0.000001586 0.000001068 33 1 0.000001995 0.000000501 0.000001032 34 1 -0.000000300 -0.000000273 -0.000000126 35 1 0.000000237 0.000001444 0.000000000 36 1 -0.000000732 0.000000538 -0.000000465 37 1 -0.000001006 -0.000000598 -0.000000494 38 1 -0.000001576 -0.000001688 -0.000000667 39 1 -0.000001784 -0.000002044 -0.000000789 40 1 -0.000001255 -0.000000927 -0.000000581 41 1 0.000000110 0.000000020 0.000000061 42 1 0.000001333 0.000001468 0.000000589 43 1 0.000001647 0.000001966 0.000000709 44 1 0.000001054 0.000000634 0.000000511 45 1 0.000000598 -0.000000130 0.000000339 46 1 -0.000000872 0.000000758 -0.000000532 47 1 -0.000000859 0.000001580 -0.000000593 48 1 -0.000000398 0.000001434 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000027 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.27D-11 DEPred=-6.51D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.64811958D-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= 1.67554881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 -0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 0.00000 0.00000 -0.00000 -0.00000 -3.11532 D5 1.20135 0.00000 0.00000 -0.00001 -0.00001 1.20134 D6 -0.89672 -0.00000 0.00000 -0.00001 -0.00001 -0.89673 D7 -2.97703 0.00000 0.00000 -0.00001 -0.00001 -2.97703 D8 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.622260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900808 8.090827 6.694006 2 9 0 -1.723563 11.016857 3.033712 3 9 0 2.311071 9.211218 -0.086317 4 8 0 1.182465 8.320941 4.470125 5 7 0 1.081545 11.278813 4.989410 6 7 0 2.355169 11.067783 5.378231 7 7 0 2.183471 13.004695 4.225258 8 7 0 -0.474357 7.323297 6.509530 9 7 0 3.564430 4.011046 12.041791 10 6 0 2.971863 12.129505 4.897501 11 6 0 1.001238 12.430683 4.301021 12 6 0 0.044788 10.309814 5.235368 13 6 0 0.064244 9.133169 4.230339 14 6 0 -1.252296 8.309449 4.388237 15 6 0 -1.246146 7.079337 3.480127 16 6 0 -1.420547 7.885672 5.816486 17 6 0 -2.169517 7.368987 8.064569 18 6 0 -0.874063 7.026971 7.792590 19 6 0 2.813726 4.524092 11.323218 20 6 0 0.071477 6.388579 8.713490 21 6 0 -0.191082 6.311935 10.084729 22 6 0 0.701806 5.700167 10.942719 23 6 0 1.886973 5.155139 10.439310 24 6 0 2.163006 5.231935 9.071965 25 6 0 1.260692 5.843372 8.221585 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193188 1.984997 28 6 0 1.305857 9.653684 0.684409 29 6 0 0.399075 10.549150 0.148836 30 6 0 -0.633363 11.001708 0.958263 31 6 0 -0.719153 10.539126 2.255747 32 1 0 4.028222 12.281023 5.043813 33 1 0 0.073651 12.798909 3.895205 34 1 0 1.028590 7.882511 5.322462 35 1 0 -2.084133 8.959733 4.117385 36 1 0 -2.727630 7.220838 8.972573 37 1 0 -1.093693 6.747387 10.489815 38 1 0 0.493861 5.647018 12.001421 39 1 0 3.079509 4.811033 8.684768 40 1 0 1.467185 5.898183 7.163163 41 1 0 1.944548 8.498192 2.371676 42 1 0 0.505964 10.884647 -0.871748 43 1 0 -1.366768 11.708213 0.598880 44 1 0 -0.910039 10.827568 5.197711 45 1 0 0.190148 9.913112 6.237514 46 1 0 -0.388035 6.452610 3.714416 47 1 0 -2.155328 6.497333 3.620379 48 1 0 -1.183279 7.378038 2.435286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831698 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378479 3.429579 5.616912 3.004805 0.000000 6 N 6.182138 4.704830 5.771487 3.121704 1.348271 7 N 7.489374 4.542709 5.744252 4.795782 2.185598 8 N 2.551627 5.223429 7.404596 2.810609 4.514167 9 N 9.329669 12.577350 13.255328 9.032114 10.426947 10 C 7.350280 5.172883 5.813044 4.229628 2.074951 11 C 6.307669 3.321072 5.597263 4.117210 1.344296 12 C 3.965863 2.911059 5.887554 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436164 3.824310 15 C 3.753669 3.991400 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296269 17 C 1.712975 6.230197 9.481900 5.006199 5.942453 18 C 2.538971 6.267994 8.774576 4.116119 5.455307 19 C 8.173561 11.465553 12.345011 8.002622 9.420394 20 C 3.976234 7.543407 9.508926 4.793168 6.229237 21 C 4.690851 8.614037 10.868155 6.119356 7.228536 22 C 6.061819 9.833717 11.685754 6.999569 8.167458 23 C 6.750438 10.111310 11.288067 6.793364 8.237081 24 C 6.282529 9.221239 9.986528 5.628530 7.375740 25 C 4.970175 7.911053 9.025903 4.496434 6.326379 26 C 5.198976 2.365698 3.614112 2.345787 2.878110 27 C 6.351671 3.615334 2.342722 2.633979 3.659863 28 C 7.500254 4.068766 1.341734 4.015355 4.606994 29 C 7.731224 3.612043 2.345440 4.924647 4.942604 30 C 6.820065 2.344410 3.600930 4.776706 4.389516 31 C 5.518327 1.357313 4.053500 3.666055 3.355975 32 H 8.263918 6.222673 6.220172 4.910164 3.112923 33 H 6.232715 2.673548 5.807762 4.648893 2.126930 34 H 4.167097 4.757820 5.715340 0.970761 3.413004 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119549 10.555265 6.063918 6.844163 37 H 4.413464 8.615021 11.380574 6.625227 7.451170 38 H 6.757562 10.685127 12.732603 8.021500 9.012812 39 H 7.105236 9.670377 9.842970 5.803572 7.712309 40 H 4.909904 7.309861 8.015192 3.633631 5.815935 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755122 4.498988 2.583733 5.963711 5.902528 43 H 7.251850 2.556108 4.497887 5.740971 5.045333 44 H 3.700245 2.319600 6.396022 3.345315 2.052662 45 H 3.617059 3.891644 6.706848 2.577473 2.053653 46 H 4.227971 4.804096 5.416702 2.555039 5.203606 47 H 3.541489 4.577848 6.407299 3.897239 5.934150 48 H 4.647006 3.727066 4.682896 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827756 6.675345 0.000000 9 N 9.780740 11.995456 7.608464 0.000000 10 C 1.318584 1.356256 6.129820 10.830577 0.000000 11 C 2.202501 1.316399 5.756760 11.720911 2.080831 12 C 2.435731 3.585620 3.288204 9.919161 3.463119 13 C 3.210720 4.413600 2.959803 9.975281 4.228165 14 C 4.647828 5.820343 2.465272 10.012693 5.718015 15 C 5.699120 6.886753 3.135674 10.288739 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176399 17 C 6.431974 8.090119 2.300827 7.744173 7.689385 18 C 5.708347 7.603128 1.376160 6.844833 7.014879 19 C 8.852855 11.076953 6.466733 1.158931 9.957768 20 C 6.183377 8.269083 2.455417 5.378752 7.478786 21 C 7.159093 9.206788 3.726278 4.819549 8.411639 22 C 7.906227 10.033730 4.865293 3.500815 9.112310 23 C 7.796992 10.015882 5.071485 2.586650 8.973874 24 C 6.909249 9.160065 4.230314 3.503488 8.102892 25 C 6.047894 8.252679 2.851615 4.822717 7.313898 26 C 3.660001 4.168027 4.416992 11.331577 4.287126 27 C 4.040333 4.525598 5.179528 11.554463 4.492803 28 C 5.013252 4.953493 6.521648 12.881407 5.162887 29 C 5.607304 5.082420 7.185223 13.935877 5.627306 30 C 5.335899 4.756025 6.661273 13.759921 5.457763 31 C 4.413711 4.287567 5.338178 12.519248 4.809549 32 H 2.093536 2.144024 6.855698 10.843400 1.077154 33 H 3.225135 2.145373 6.092400 12.481144 3.138843 34 H 3.450925 5.364176 1.995169 8.158928 4.689761 35 H 5.073560 5.880969 3.315367 10.917508 6.018232 36 H 7.318001 8.950359 3.339809 7.701486 8.554849 37 H 7.529195 9.441313 4.069143 5.620881 8.761844 38 H 8.758756 10.837846 5.823077 3.479429 9.931204 39 H 7.113703 9.371564 4.865500 3.484929 8.241056 40 H 5.540692 7.723139 2.495550 5.635666 6.799019 41 H 3.976278 4.878670 4.934907 10.782840 4.541101 42 H 6.520378 5.769584 8.253938 14.945236 6.396448 43 H 6.091401 5.237909 7.413479 14.645932 6.122038 44 H 3.279006 3.905811 3.767041 10.645528 4.105402 45 H 2.599798 4.192899 2.687508 8.939228 3.800785 46 H 5.620789 7.057154 2.928858 9.535638 6.701920 47 H 6.657600 7.844540 3.443119 10.479381 7.722724 48 H 5.898793 6.796931 4.135822 11.232200 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428783 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059656 4.642843 4.775285 3.903996 4.685469 18 C 6.701336 4.261540 4.243362 3.657517 4.328801 19 C 10.728958 8.843275 8.894502 8.885687 9.193797 20 C 7.539321 5.241577 5.256564 4.914258 5.440713 21 C 8.503646 6.289275 6.503725 6.129133 6.732224 22 C 9.460531 7.365756 7.566243 7.320390 7.834979 23 C 9.560160 7.552836 7.595945 7.511336 7.870781 24 C 8.713988 6.707546 6.562451 6.562979 6.804694 25 C 7.670125 5.508632 5.308889 5.204921 5.503932 26 C 3.274632 2.526941 1.516902 2.515737 3.005705 27 C 3.986447 3.631132 2.524537 3.557025 3.573419 28 C 4.569945 4.767812 3.792909 4.697814 4.577775 29 C 4.598196 5.104470 4.333103 5.071075 5.083685 30 C 3.985966 4.385458 3.832047 4.404096 4.703222 31 C 3.274275 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126778 6.639809 7.571104 33 H 1.077356 2.827095 3.681040 4.707066 5.884527 34 H 4.661540 2.620545 1.920115 2.501499 3.035410 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929082 5.585228 5.825835 4.937390 5.690499 37 H 8.659663 6.449515 6.798074 6.300354 7.019199 38 H 10.274809 8.229387 8.528044 8.252162 8.814284 39 H 9.033024 7.165507 6.900335 7.033038 7.137561 40 H 7.147204 5.020169 4.586375 4.572745 4.724621 41 H 4.480702 3.884817 2.719075 3.784435 3.663651 42 H 5.421537 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676125 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206710 46 H 6.165350 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140596 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727870 10.277345 6.743691 27 C 4.831656 7.194114 6.541549 10.561883 7.379021 28 C 6.074319 8.471412 7.885297 11.906748 8.755041 29 C 6.521303 8.908980 8.511967 12.922797 9.527379 30 C 5.825090 8.127486 7.909772 12.699379 9.051039 31 C 4.495735 6.774640 6.558647 11.440319 7.717161 32 H 7.043098 8.465521 7.693714 10.053652 7.990198 33 H 5.483051 7.204128 7.028730 11.452336 8.019240 34 H 2.498468 4.243907 3.233197 7.104559 3.827135 35 H 2.116813 4.256527 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724996 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114047 6.284534 9.832551 6.940999 42 H 7.578770 9.968742 9.584199 13.946312 10.596234 43 H 6.468240 8.672359 8.596874 13.568329 9.808871 44 H 3.049303 4.665505 4.602089 9.545788 5.747059 45 H 2.623379 3.921571 3.446827 7.860603 4.308929 46 H 2.745623 4.789286 4.147001 8.477283 5.020557 47 H 2.700050 4.528886 4.396532 9.376508 5.559700 48 H 3.427316 5.715030 5.377691 10.154624 6.478370 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012213 9.055108 9.015261 7.911945 6.700138 27 C 8.711435 9.628452 9.393111 8.173871 7.079424 28 C 10.088317 11.010363 10.757913 9.520382 8.445682 29 C 10.817775 11.836899 11.713370 10.535960 9.383816 30 C 10.270442 11.383250 11.420364 10.341283 9.107784 31 C 8.912966 10.044806 10.136563 9.106807 7.846089 32 H 8.879380 9.442976 9.191004 8.330347 7.694207 33 H 8.970013 10.022683 10.224513 9.403369 8.276844 34 H 5.160765 6.037938 5.861528 4.729823 3.552024 35 H 6.797328 8.060484 8.379221 7.515486 6.143616 36 H 2.914974 4.237328 5.264313 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296495 9.101436 8.733043 7.457214 6.460431 42 H 11.892853 12.903442 12.754390 11.557524 10.424623 43 H 10.976493 12.139630 12.262287 11.233640 9.970234 44 H 6.692592 7.867235 8.214261 7.467567 6.220780 45 H 5.283453 6.336375 6.570587 5.817190 4.652461 46 H 6.374910 7.348625 7.216875 6.058151 4.837773 47 H 6.758732 7.900339 8.039869 7.068878 5.767838 48 H 7.786849 8.873850 8.856191 7.736207 6.466023 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176851 5.176468 5.772225 6.334895 6.329198 33 H 3.348094 4.237529 4.660470 4.382077 3.515029 34 H 3.182844 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235676 8.262809 9.533175 9.935405 9.105499 37 H 8.309256 9.146132 10.504780 11.118346 10.448045 38 H 10.029832 10.650190 12.032767 12.826677 12.324557 39 H 8.139290 8.219509 9.518553 10.628869 10.573967 40 H 5.883776 6.142737 7.490265 8.483698 8.304160 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774520 0.000000 33 H 2.902237 4.150439 0.000000 34 H 4.417799 5.331262 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507373 0.000000 36 H 7.756337 9.310326 8.046224 5.279234 5.197181 37 H 9.072896 9.301295 9.026212 5.700362 6.817867 38 H 10.971886 10.242561 10.818358 7.063417 8.931862 39 H 9.411333 8.364052 9.786791 4.994532 8.045862 40 H 7.099377 7.196611 7.761541 2.741916 5.591217 41 H 3.357700 5.078566 4.931285 3.150426 4.414837 42 H 3.376614 7.024957 5.155107 6.903202 5.941830 43 H 2.128704 7.013663 3.759014 6.533450 4.522017 44 H 2.962227 5.150014 2.559366 3.528060 2.456503 45 H 4.131972 4.665055 3.718576 2.379842 3.252112 46 H 4.351662 7.432430 6.365638 2.576287 3.053653 47 H 4.501212 8.585658 6.689823 3.866929 2.513065 48 H 3.200019 7.615998 5.753006 3.671872 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279458 0.000000 38 H 4.693489 2.452773 0.000000 39 H 6.293874 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187351 8.843100 10.147201 7.398541 5.472319 42 H 10.990463 12.196759 13.897891 11.612016 9.505186 43 H 9.597251 11.068648 13.046761 11.520507 9.212902 44 H 5.528265 6.684906 8.665997 8.017154 5.814898 45 H 4.821029 5.454551 7.177355 6.353634 4.313619 46 H 5.806212 6.818422 8.372644 6.278777 3.955134 47 H 5.431111 6.955483 8.830804 7.476307 5.102244 48 H 6.719066 8.079677 9.865099 7.988549 5.618519 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380576 6.440115 6.187556 4.648968 4.321504 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322964 5.107477 4.707066 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245824070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847553330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000004 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2044 1044. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 0.000001164 -0.000000278 2 9 0.000001264 0.000001513 0.000000510 3 9 0.000000550 0.000000450 0.000000237 4 8 -0.000000012 -0.000000133 0.000000025 5 7 0.000001161 -0.000000179 0.000000740 6 7 0.000001154 -0.000000930 0.000000629 7 7 0.000002109 -0.000000607 0.000001069 8 7 -0.000000621 0.000000110 -0.000000436 9 7 -0.000002348 -0.000003050 -0.000001000 10 6 0.000001696 -0.000000936 0.000001092 11 6 0.000001803 -0.000000122 0.000001030 12 6 0.000000871 0.000000228 0.000000404 13 6 0.000000247 0.000000469 0.000000124 14 6 -0.000000016 0.000001013 -0.000000077 15 6 -0.000000604 0.000001194 -0.000000401 16 6 -0.000000416 0.000000738 -0.000000237 17 6 -0.000000683 0.000000555 -0.000000365 18 6 -0.000000741 -0.000000047 -0.000000392 19 6 -0.000002074 -0.000002585 -0.000000873 20 6 -0.000001089 -0.000000682 -0.000000513 21 6 -0.000001178 -0.000000894 -0.000000534 22 6 -0.000001478 -0.000001504 -0.000000698 23 6 -0.000001733 -0.000001911 -0.000000760 24 6 -0.000001693 -0.000001709 -0.000000719 25 6 -0.000001280 -0.000001145 -0.000000604 26 6 0.000000629 0.000000716 0.000000214 27 6 0.000000407 0.000000437 0.000000282 28 6 0.000000724 0.000000732 0.000000272 29 6 0.000001133 0.000001275 0.000000491 30 6 0.000001277 0.000001526 0.000000650 31 6 0.000001059 0.000001270 0.000000428 32 1 0.000001748 -0.000001580 0.000001076 33 1 0.000002043 0.000000513 0.000001036 34 1 -0.000000270 -0.000000304 -0.000000150 35 1 0.000000263 0.000001402 0.000000013 36 1 -0.000000743 0.000000521 -0.000000411 37 1 -0.000001020 -0.000000548 -0.000000484 38 1 -0.000001570 -0.000001659 -0.000000687 39 1 -0.000001828 -0.000002050 -0.000000788 40 1 -0.000001273 -0.000000942 -0.000000604 41 1 0.000000121 0.000000030 0.000000072 42 1 0.000001345 0.000001468 0.000000569 43 1 0.000001652 0.000001956 0.000000705 44 1 0.000001080 0.000000618 0.000000513 45 1 0.000000604 -0.000000137 0.000000316 46 1 -0.000000874 0.000000754 -0.000000544 47 1 -0.000000832 0.000001587 -0.000000601 48 1 -0.000000383 0.000001413 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.41D-11 DEPred=-5.62D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.56167379D-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= 1.67554875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000293 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.988592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900787 8.090872 6.694021 2 9 0 -1.723580 11.016836 3.033691 3 9 0 2.311099 9.211230 -0.086300 4 8 0 1.182475 8.320967 4.470141 5 7 0 1.081516 11.278837 4.989414 6 7 0 2.355135 11.067828 5.378264 7 7 0 2.183438 13.004718 4.225254 8 7 0 -0.474354 7.323287 6.509525 9 7 0 3.564411 4.010978 12.041767 10 6 0 2.971826 12.129550 4.897530 11 6 0 1.001210 12.430693 4.301003 12 6 0 0.044766 10.309829 5.235365 13 6 0 0.064245 9.133179 4.230342 14 6 0 -1.252287 8.309443 4.388235 15 6 0 -1.246114 7.079324 3.480136 16 6 0 -1.420540 7.885675 5.816487 17 6 0 -2.169496 7.369031 8.064584 18 6 0 -0.874052 7.026983 7.792593 19 6 0 2.813712 4.524038 11.323199 20 6 0 0.071482 6.388577 8.713488 21 6 0 -0.191041 6.311994 10.084738 22 6 0 0.701841 5.700210 10.942722 23 6 0 1.886965 5.155103 10.439297 24 6 0 2.162964 5.231840 9.071941 25 6 0 1.260657 5.843294 8.221567 26 6 0 0.183187 9.635531 2.803988 27 6 0 1.216701 9.193199 1.985007 28 6 0 1.305874 9.653688 0.684417 29 6 0 0.399083 10.549138 0.148832 30 6 0 -0.633366 11.001688 0.958249 31 6 0 -0.719158 10.539113 2.255736 32 1 0 4.028181 12.281083 5.043862 33 1 0 0.073627 12.798902 3.895161 34 1 0 1.028595 7.882527 5.322472 35 1 0 -2.084130 8.959714 4.117373 36 1 0 -2.727602 7.220898 8.972595 37 1 0 -1.093617 6.747509 10.489834 38 1 0 0.493925 5.647107 12.001432 39 1 0 3.079434 4.810878 8.684733 40 1 0 1.467121 5.898059 7.163137 41 1 0 1.944569 8.498215 2.371696 42 1 0 0.505975 10.884630 -0.871753 43 1 0 -1.366778 11.708181 0.598857 44 1 0 -0.910066 10.827572 5.197697 45 1 0 0.190121 9.913132 6.237514 46 1 0 -0.387998 6.452608 3.714439 47 1 0 -2.155290 6.497311 3.620383 48 1 0 -1.183238 7.378017 2.435293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831676 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378433 3.429586 5.616916 3.004801 0.000000 6 N 6.182087 4.704842 5.771513 3.121709 1.348271 7 N 7.489328 4.542718 5.744246 4.795771 2.185598 8 N 2.551627 5.223437 7.404593 2.810612 4.514183 9 N 9.329668 12.577373 13.255317 9.032118 10.426995 10 C 7.350230 5.172896 5.813064 4.229626 2.074952 11 C 6.307627 3.321076 5.597248 4.117197 1.344296 12 C 3.965820 2.911061 5.887555 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790717 2.436166 3.824311 15 C 3.753695 3.991402 5.469758 2.901694 5.033060 16 C 1.733004 4.199994 7.108102 2.962737 4.296263 17 C 1.712975 6.230185 9.481895 5.006187 5.942418 18 C 2.538971 6.267995 8.774570 4.116113 5.455302 19 C 8.173560 11.465573 12.345001 8.002625 9.420437 20 C 3.976234 7.543415 9.508918 4.793165 6.229248 21 C 4.690852 8.614028 10.868131 6.119331 7.228503 22 C 6.061820 9.833715 11.685731 6.999549 8.167442 23 C 6.750437 10.111327 11.288057 6.793366 8.237116 24 C 6.282526 9.221272 9.986534 5.628556 7.375820 25 C 4.970172 7.911084 9.025911 4.496463 6.326455 26 C 5.198964 2.365698 3.614112 2.345787 2.878114 27 C 6.351664 3.615334 2.342722 2.633979 3.659867 28 C 7.500249 4.068766 1.341734 4.015355 4.607000 29 C 7.731217 3.612043 2.345440 4.924647 4.942612 30 C 6.820053 2.344409 3.600930 4.776706 4.389524 31 C 5.518312 1.357313 4.053500 3.666056 3.355982 32 H 8.263866 6.222688 6.220204 4.910165 3.112924 33 H 6.232680 2.673545 5.807729 4.648876 2.126930 34 H 4.167084 4.757822 5.715337 0.970761 3.413011 35 H 2.839178 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119535 10.555260 6.063905 6.844120 37 H 4.413467 8.614991 11.380537 6.625185 7.451091 38 H 6.757564 10.685115 12.732571 8.021470 9.012771 39 H 7.105233 9.670425 9.842990 5.803617 7.712428 40 H 4.909899 7.309908 8.015219 3.633694 5.816057 41 H 6.505836 4.498556 2.585436 2.239571 3.915248 42 H 8.755115 4.498988 2.583733 5.963711 5.902536 43 H 7.251837 2.556107 4.497887 5.740971 5.045342 44 H 3.700200 2.319600 6.396021 3.345315 2.052662 45 H 3.617007 3.891644 6.706850 2.577472 2.053652 46 H 4.227993 4.804099 5.416709 2.555041 5.203606 47 H 3.541532 4.577847 6.407299 3.897241 5.934151 48 H 4.647031 3.727070 4.682894 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827769 6.675359 0.000000 9 N 9.780785 11.995513 7.608463 0.000000 10 C 1.318584 1.356256 6.129833 10.830627 0.000000 11 C 2.202500 1.316399 5.756775 11.720966 2.080831 12 C 2.435732 3.585620 3.288222 9.919200 3.463119 13 C 3.210728 4.413596 2.959810 9.975293 4.228168 14 C 4.647832 5.820342 2.465270 10.012688 5.718018 15 C 5.699127 6.886750 3.135655 10.288703 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431929 8.090084 2.300827 7.744171 7.689341 18 C 5.708333 7.603122 1.376160 6.844832 7.014866 19 C 8.852894 11.077003 6.466732 1.158931 9.957812 20 C 6.183379 8.269094 2.455416 5.378752 7.478790 21 C 7.159041 9.206751 3.726275 4.819549 8.411587 22 C 7.906194 10.033711 4.865290 3.500815 9.112277 23 C 7.797021 10.015921 5.071484 2.586650 8.973907 24 C 6.909337 9.160155 4.230316 3.503487 8.102985 25 C 6.047976 8.252760 2.851618 4.822716 7.313982 26 C 3.660019 4.168025 4.416995 11.331586 4.287138 27 C 4.040354 4.525591 5.179527 11.554461 4.492818 28 C 5.013277 4.953489 6.521646 12.881404 5.162907 29 C 5.607329 5.082423 7.185223 13.935879 5.627330 30 C 5.335921 4.756032 6.661275 13.759932 5.457785 31 C 4.413729 4.287572 5.338183 12.519262 4.809566 32 H 2.093536 2.144024 6.855708 10.843450 1.077154 33 H 3.225135 2.145373 6.092417 12.481201 3.138842 34 H 3.450937 5.364177 1.995169 8.158933 4.689768 35 H 5.073566 5.880972 3.315368 10.917510 6.018238 36 H 7.317944 8.950315 3.339809 7.701482 8.554793 37 H 7.529090 9.441225 4.069136 5.620882 8.761738 38 H 8.758691 10.837797 5.823073 3.479429 9.931137 39 H 7.113843 9.371701 4.865504 3.484928 8.241204 40 H 5.540835 7.723268 2.495557 5.635666 6.799160 41 H 3.976296 4.878659 4.934904 10.782832 4.541110 42 H 6.520404 5.769588 8.253937 14.945237 6.396473 43 H 6.091423 5.237920 7.413482 14.645947 6.122061 44 H 3.279004 3.905813 3.767062 10.645572 4.105402 45 H 2.599793 4.192900 2.687530 8.939273 3.800782 46 H 5.620796 7.057150 2.928830 9.535591 6.701924 47 H 6.657605 7.844538 3.443098 10.479339 7.722728 48 H 5.898803 6.796929 4.135805 11.232162 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896584 2.549151 1.529011 0.000000 16 C 5.368310 2.891599 2.505335 1.499263 2.477733 17 C 7.059628 4.642815 4.775273 3.903996 4.685481 18 C 6.701335 4.261539 4.243358 3.657515 4.328794 19 C 10.729007 8.843311 8.894513 8.885682 9.193764 20 C 7.539336 5.241590 5.256566 4.914255 5.440695 21 C 8.503619 6.289253 6.503707 6.129126 6.732216 22 C 9.460521 7.365749 7.566231 7.320383 7.834965 23 C 9.560200 7.552866 7.595954 7.511332 7.870751 24 C 8.714070 6.707611 6.562480 6.562978 6.804652 25 C 7.670200 5.508695 5.308919 5.204921 5.503893 26 C 3.274622 2.526942 1.516902 2.515737 3.005706 27 C 3.986433 3.631132 2.524537 3.557026 3.573420 28 C 4.569932 4.767814 3.792909 4.697814 4.577777 29 C 4.598188 5.104472 4.333103 5.071075 5.083686 30 C 3.985963 4.385460 3.832046 4.404095 4.703224 31 C 3.274272 3.084533 2.547438 3.131008 3.707692 32 H 3.120381 4.448607 5.126783 6.639813 7.571111 33 H 1.077356 2.827095 3.681027 4.707060 5.884517 34 H 4.661541 2.620553 1.920117 2.501495 3.035397 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929046 5.585195 5.825821 4.937392 5.690515 37 H 8.659591 6.449456 6.798037 6.300343 7.019204 38 H 10.274774 8.229361 8.528022 8.252154 8.814276 39 H 9.033144 7.165599 6.900380 7.033040 7.137509 40 H 7.147320 5.020269 4.586430 4.572748 4.724566 41 H 4.480685 3.884816 2.719074 3.784436 3.663653 42 H 5.421529 6.151423 5.412401 6.114781 6.040621 43 H 4.453682 5.044310 4.676125 5.091554 5.453682 44 H 2.650855 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206706 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236027 2.803392 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727867 10.277352 6.743692 27 C 4.831655 7.194107 6.541543 10.561881 7.379016 28 C 6.074318 8.471406 7.885292 11.906744 8.755036 29 C 6.521301 8.908974 8.511964 12.922799 9.527377 30 C 5.825088 8.127478 7.909770 12.699389 9.051040 31 C 4.495733 6.774631 6.558646 11.440331 7.717164 32 H 7.043090 8.465472 7.693697 10.053694 7.990197 33 H 5.483049 7.204109 7.028735 11.452388 8.019261 34 H 2.498464 4.243895 3.233190 7.104563 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725004 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583379 2.142896 41 H 4.854457 7.114040 6.284527 9.832543 6.940991 42 H 7.578769 9.968736 9.584196 13.946312 10.596231 43 H 6.468238 8.672351 8.596873 13.568342 9.808874 44 H 3.049302 4.665481 4.602093 9.545828 5.747078 45 H 2.623371 3.921534 3.446823 7.860646 4.308945 46 H 2.745620 4.789293 4.146986 8.477238 5.020529 47 H 2.700052 4.528909 4.396528 9.376468 5.559681 48 H 3.427317 5.715042 5.377684 10.154589 6.478352 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012195 9.055095 9.015266 7.911969 6.700162 27 C 8.711413 9.628432 9.393108 8.173886 7.079440 28 C 10.088295 11.010344 10.757909 9.520394 8.445696 29 C 10.817756 11.836884 11.713371 10.535977 9.383833 30 C 10.270427 11.383240 11.420371 10.341306 9.107806 31 C 8.912952 10.044797 10.136573 9.106834 7.846115 32 H 8.879318 9.442933 9.191034 8.330444 7.694292 33 H 8.969999 10.022684 10.224557 9.403447 8.276915 34 H 5.160742 6.037921 5.861530 4.729847 3.552053 35 H 6.797327 8.060484 8.379223 7.515491 6.143621 36 H 2.914981 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296470 9.101412 8.733035 7.457224 6.460444 42 H 11.892835 12.903426 12.754390 11.557539 10.424638 43 H 10.976481 12.139623 12.262297 11.233665 9.970257 44 H 6.692579 7.867236 8.214296 7.467630 6.220841 45 H 5.283428 6.336368 6.570624 5.817266 4.652537 46 H 6.374894 7.348601 7.216834 6.058095 4.837719 47 H 6.758735 7.900331 8.039834 7.068821 5.767783 48 H 7.786839 8.873833 8.856160 7.736165 6.465985 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176868 5.176490 5.772254 6.334927 6.329226 33 H 3.348071 4.237500 4.660439 4.382048 3.515006 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235666 8.262801 9.533168 9.935398 9.105489 37 H 8.309220 9.146095 10.504744 11.118312 10.448014 38 H 10.029809 10.650162 12.032738 12.826653 12.324537 39 H 8.139329 8.219540 9.518581 10.628899 10.574004 40 H 5.883822 6.142774 7.490297 8.483732 8.304198 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359489 3.616190 4.721985 5.487677 5.324558 47 H 3.997924 4.616556 5.528315 5.915555 5.449094 48 H 2.664474 3.042589 3.799990 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774541 0.000000 33 H 2.902218 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017850 4.409609 3.507371 0.000000 36 H 7.756326 9.310264 8.046201 5.279220 5.197184 37 H 9.072864 9.301176 9.026158 5.700323 6.817861 38 H 10.971868 10.242480 10.818339 7.063390 8.931860 39 H 9.411375 8.364212 9.786900 4.994574 8.045869 40 H 7.099421 7.196760 7.761644 2.741982 5.591224 41 H 3.357700 5.078582 4.931256 3.150422 4.414837 42 H 3.376614 7.024992 5.155079 6.903200 5.941828 43 H 2.128704 7.013691 3.758998 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528068 2.456505 45 H 4.131973 4.665051 3.718583 2.379852 3.252110 46 H 4.351666 7.432437 6.365627 2.576271 3.053653 47 H 4.501211 8.585664 6.689815 3.866918 2.513064 48 H 3.200022 7.616008 5.752993 3.671858 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279478 0.000000 38 H 4.693497 2.452774 0.000000 39 H 6.293864 4.941992 4.287730 0.000000 40 H 4.756021 4.283206 4.941578 2.469164 0.000000 41 H 8.187343 8.843061 10.147167 7.398568 5.472355 42 H 10.990457 12.196726 13.897866 11.612044 9.505216 43 H 9.597241 11.068619 13.046745 11.520546 9.212940 44 H 5.528236 6.684858 8.665981 8.017240 5.814986 45 H 4.820985 5.454483 7.177327 6.353740 4.313735 46 H 5.806223 6.818420 8.372627 6.278709 3.955061 47 H 5.431141 6.955509 8.830808 7.476231 5.102163 48 H 6.719082 8.079679 9.865087 7.988496 5.618468 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380582 6.440121 6.187561 4.648969 4.321499 47 H 4.729871 6.819837 6.074910 4.773852 4.900832 48 H 3.322961 5.107478 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245111005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846840226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000004 0.000020 -0.000023 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3471 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2552 488. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 0.000001165 -0.000000210 2 9 0.000001244 0.000001529 0.000000504 3 9 0.000000563 0.000000452 0.000000240 4 8 -0.000000138 -0.000000147 -0.000000057 5 7 0.000001531 -0.000000269 0.000000637 6 7 0.000001039 -0.000000836 0.000000811 7 7 0.000002066 -0.000000385 0.000001310 8 7 -0.000000562 0.000000178 -0.000000338 9 7 -0.000002319 -0.000003096 -0.000000947 10 6 0.000001660 -0.000001295 0.000000833 11 6 0.000001826 0.000000037 0.000000963 12 6 0.000000814 0.000000176 0.000000442 13 6 0.000000428 0.000000314 0.000000091 14 6 -0.000000175 0.000000960 -0.000000111 15 6 -0.000000552 0.000001235 -0.000000432 16 6 -0.000000163 0.000000664 -0.000000250 17 6 -0.000000706 0.000000463 -0.000000401 18 6 -0.000000800 0.000000005 -0.000000400 19 6 -0.000002034 -0.000002523 -0.000000869 20 6 -0.000001099 -0.000000688 -0.000000511 21 6 -0.000001235 -0.000000883 -0.000000567 22 6 -0.000001515 -0.000001530 -0.000000638 23 6 -0.000001762 -0.000001934 -0.000000789 24 6 -0.000001558 -0.000001752 -0.000000680 25 6 -0.000001384 -0.000001033 -0.000000650 26 6 0.000000585 0.000000758 0.000000305 27 6 0.000000458 0.000000479 0.000000137 28 6 0.000000735 0.000000661 0.000000425 29 6 0.000001112 0.000001301 0.000000476 30 6 0.000001319 0.000001568 0.000000497 31 6 0.000001040 0.000001214 0.000000535 32 1 0.000001706 -0.000001569 0.000001060 33 1 0.000001960 0.000000489 0.000001027 34 1 -0.000000290 -0.000000252 -0.000000095 35 1 0.000000283 0.000001433 0.000000007 36 1 -0.000000734 0.000000557 -0.000000462 37 1 -0.000001008 -0.000000607 -0.000000503 38 1 -0.000001583 -0.000001676 -0.000000705 39 1 -0.000001831 -0.000002020 -0.000000798 40 1 -0.000001260 -0.000000918 -0.000000604 41 1 0.000000111 0.000000011 0.000000027 42 1 0.000001327 0.000001473 0.000000575 43 1 0.000001655 0.000001963 0.000000702 44 1 0.000001024 0.000000642 0.000000510 45 1 0.000000591 -0.000000095 0.000000360 46 1 -0.000000865 0.000000747 -0.000000527 47 1 -0.000000846 0.000001585 -0.000000601 48 1 -0.000000419 0.000001448 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000039 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.77D-11 DEPred=-1.99D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.51899513D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 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0.00000 -3.14092 D30 1.23168 -0.00000 0.00000 0.00001 0.00001 1.23169 D31 -2.93766 -0.00000 0.00000 0.00001 0.00001 -2.93765 D32 -0.82785 -0.00000 0.00000 0.00001 0.00001 -0.82784 D33 -2.94028 0.00000 0.00000 0.00000 0.00000 -2.94027 D34 -0.82643 -0.00000 0.00000 0.00000 0.00000 -0.82643 D35 1.28338 0.00000 0.00000 0.00000 0.00000 1.28338 D36 -0.85698 0.00000 0.00000 0.00000 0.00000 -0.85697 D37 1.25687 -0.00000 0.00000 0.00000 0.00000 1.25687 D38 -2.91651 0.00000 0.00000 0.00000 0.00000 -2.91650 D39 -0.97029 -0.00000 0.00000 -0.00000 -0.00000 -0.97029 D40 1.15493 0.00000 0.00000 -0.00000 -0.00000 1.15493 D41 -3.06577 0.00000 0.00000 -0.00000 -0.00000 -3.06577 D42 -3.07745 0.00000 0.00000 -0.00000 -0.00000 -3.07746 D43 -0.95224 0.00000 0.00000 -0.00000 -0.00000 -0.95225 D44 1.11024 0.00000 0.00000 -0.00000 -0.00000 1.11024 D45 1.08041 -0.00000 0.00000 -0.00000 -0.00000 1.08041 D46 -3.07756 0.00000 0.00000 -0.00000 -0.00000 -3.07756 D47 -1.01508 0.00000 0.00000 -0.00000 -0.00000 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-0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.599897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900813 8.090815 6.694001 2 9 0 -1.723560 11.016860 3.033717 3 9 0 2.311068 9.211220 -0.086320 4 8 0 1.182462 8.320933 4.470121 5 7 0 1.081550 11.278806 4.989411 6 7 0 2.355176 11.067771 5.378224 7 7 0 2.183476 13.004691 4.225263 8 7 0 -0.474358 7.323297 6.509528 9 7 0 3.564435 4.011065 12.041797 10 6 0 2.971869 12.129494 4.897496 11 6 0 1.001241 12.430680 4.301029 12 6 0 0.044792 10.309809 5.235370 13 6 0 0.064244 9.133165 4.230338 14 6 0 -1.252298 8.309448 4.388235 15 6 0 -1.246153 7.079338 3.480123 16 6 0 -1.420549 7.885669 5.816483 17 6 0 -2.169522 7.368976 8.064564 18 6 0 -0.874065 7.026967 7.792587 19 6 0 2.813730 4.524107 11.323223 20 6 0 0.071475 6.388579 8.713489 21 6 0 -0.191086 6.311932 10.084728 22 6 0 0.701804 5.700169 10.942719 23 6 0 1.886975 5.155149 10.439313 24 6 0 2.163011 5.231947 9.071968 25 6 0 1.260696 5.843379 8.221587 26 6 0 0.183183 9.635527 2.803987 27 6 0 1.216684 9.193187 1.984995 28 6 0 1.305855 9.653686 0.684408 29 6 0 0.399074 10.549155 0.148838 30 6 0 -0.633362 11.001714 0.958267 31 6 0 -0.719151 10.539129 2.255750 32 1 0 4.028230 12.281010 5.043804 33 1 0 0.073653 12.798911 3.895219 34 1 0 1.028589 7.882505 5.322459 35 1 0 -2.084134 8.959735 4.117386 36 1 0 -2.727636 7.220824 8.972567 37 1 0 -1.093701 6.747379 10.489812 38 1 0 0.493857 5.647018 12.001421 39 1 0 3.079517 4.811051 8.684774 40 1 0 1.467190 5.898192 7.163165 41 1 0 1.944544 8.498188 2.371671 42 1 0 0.505964 10.884655 -0.871745 43 1 0 -1.366766 11.708222 0.598886 44 1 0 -0.910035 10.827564 5.197715 45 1 0 0.190153 9.913105 6.237514 46 1 0 -0.388043 6.452609 3.714409 47 1 0 -2.155336 6.497337 3.620375 48 1 0 -1.183287 7.378042 2.435282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831701 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655291 4.216188 4.777814 0.000000 5 N 5.378488 3.429577 5.616909 3.004806 0.000000 6 N 6.182148 4.704827 5.771479 3.121702 1.348271 7 N 7.489381 4.542707 5.744253 4.795786 2.185598 8 N 2.551627 5.223426 7.404598 2.810608 4.514163 9 N 9.329669 12.577343 13.255330 9.032112 10.426933 10 C 7.350289 5.172880 5.813037 4.229629 2.074951 11 C 6.307676 3.321071 5.597267 4.117214 1.344296 12 C 3.965870 2.911059 5.887553 2.415683 1.440250 13 C 3.993456 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753664 3.991400 5.469758 2.901693 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296270 17 C 1.712975 6.230198 9.481902 5.006201 5.942458 18 C 2.538971 6.267993 8.774578 4.116119 5.455306 19 C 8.173561 11.465546 12.345013 8.002620 9.420381 20 C 3.976234 7.543404 9.508928 4.793168 6.229232 21 C 4.690850 8.614034 10.868158 6.119358 7.228534 22 C 6.061819 9.833713 11.685757 6.999569 8.167452 23 C 6.750438 10.111304 11.288069 6.793363 8.237070 24 C 6.282529 9.221233 9.986530 5.628527 7.375727 25 C 4.970175 7.911048 9.025904 4.496431 6.326367 26 C 5.198978 2.365698 3.614112 2.345787 2.878108 27 C 6.351673 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731226 3.612043 2.345440 4.924647 4.942601 30 C 6.820067 2.344409 3.600930 4.776706 4.389513 31 C 5.518329 1.357313 4.053500 3.666055 3.355973 32 H 8.263929 6.222669 6.220162 4.910164 3.112923 33 H 6.232719 2.673550 5.807771 4.648898 2.126930 34 H 4.167100 4.757819 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019959 36 H 2.445146 7.119550 10.555266 6.063921 6.844169 37 H 4.413464 8.615019 11.380577 6.625231 7.451172 38 H 6.757562 10.685123 12.732606 8.021501 9.012808 39 H 7.105236 9.670370 9.842971 5.803567 7.712291 40 H 4.909905 7.309856 8.015193 3.633625 5.815921 41 H 6.505842 4.498556 2.585435 2.239571 3.915247 42 H 8.755123 4.498988 2.583734 5.963711 5.902525 43 H 7.251852 2.556108 4.497887 5.740971 5.045330 44 H 3.700252 2.319600 6.396022 3.345315 2.052661 45 H 3.617069 3.891644 6.706847 2.577473 2.053653 46 H 4.227967 4.804095 5.416703 2.555038 5.203606 47 H 3.541481 4.577847 6.407301 3.897238 5.934150 48 H 4.647001 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827753 6.675342 0.000000 9 N 9.780727 11.995439 7.608464 0.000000 10 C 1.318584 1.356256 6.129817 10.830561 0.000000 11 C 2.202501 1.316399 5.756755 11.720895 2.080831 12 C 2.435731 3.585620 3.288199 9.919149 3.463119 13 C 3.210718 4.413602 2.959801 9.975277 4.228164 14 C 4.647827 5.820344 2.465273 10.012694 5.718014 15 C 5.699118 6.886754 3.135679 10.288748 6.730878 16 C 4.957212 6.459518 1.300712 8.866632 6.176401 17 C 6.431982 8.090124 2.300827 7.744173 7.689392 18 C 5.708349 7.603127 1.376160 6.844833 7.014880 19 C 8.852843 11.076938 6.466733 1.158931 9.957755 20 C 6.183374 8.269078 2.455417 5.378752 7.478782 21 C 7.159095 9.206785 3.726279 4.819549 8.411640 22 C 7.906225 10.033723 4.865293 3.500815 9.112307 23 C 7.796982 10.015869 5.071485 2.586650 8.973863 24 C 6.909234 9.160050 4.230314 3.503488 8.102877 25 C 6.047882 8.252667 2.851616 4.822717 7.313886 26 C 3.659996 4.168028 4.416991 11.331574 4.287122 27 C 4.040326 4.525599 5.179529 11.554462 4.492799 28 C 5.013244 4.953493 6.521649 12.881407 5.162880 29 C 5.607296 5.082419 7.185223 13.935875 5.627299 30 C 5.335892 4.756023 6.661272 13.759917 5.457756 31 C 4.413705 4.287566 5.338177 12.519243 4.809544 32 H 2.093536 2.144024 6.855695 10.843385 1.077154 33 H 3.225135 2.145373 6.092395 12.481127 3.138843 34 H 3.450922 5.364176 1.995169 8.158926 4.689759 35 H 5.073559 5.880969 3.315366 10.917507 6.018231 36 H 7.318011 8.950365 3.339809 7.701486 8.554858 37 H 7.529202 9.441314 4.069143 5.620880 8.761850 38 H 8.758756 10.837841 5.823078 3.479428 9.931203 39 H 7.113683 9.371545 4.865501 3.484929 8.241036 40 H 5.540675 7.723124 2.495551 5.635666 6.799002 41 H 3.976271 4.878673 4.934908 10.782841 4.541098 42 H 6.520370 5.769583 8.253938 14.945235 6.396440 43 H 6.091395 5.237906 7.413478 14.645927 6.122031 44 H 3.279006 3.905810 3.767036 10.645515 4.105402 45 H 2.599800 4.192898 2.687503 8.939214 3.800786 46 H 5.620787 7.057156 2.928864 9.535650 6.701919 47 H 6.657598 7.844541 3.443124 10.479393 7.722724 48 H 5.898790 6.796933 4.135826 11.232210 6.775257 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861871 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505338 1.499263 2.477733 17 C 7.059659 4.642847 4.775287 3.903996 4.685467 18 C 6.701334 4.261538 4.243361 3.657517 4.328804 19 C 10.728943 8.843264 8.894498 8.885688 9.193806 20 C 7.539314 5.241571 5.256562 4.914258 5.440718 21 C 8.503641 6.289271 6.503724 6.129133 6.732227 22 C 9.460523 7.365751 7.566241 7.320390 7.834985 23 C 9.560147 7.552826 7.595942 7.511337 7.870789 24 C 8.713974 6.707535 6.562447 6.562980 6.804704 25 C 7.670113 5.508621 5.308885 5.204923 5.503941 26 C 3.274635 2.526940 1.516902 2.515737 3.005705 27 C 3.986451 3.631131 2.524537 3.557026 3.573420 28 C 4.569948 4.767811 3.792909 4.697814 4.577776 29 C 4.598198 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126776 6.639808 7.571102 33 H 1.077356 2.827095 3.681044 4.707068 5.884531 34 H 4.661541 2.620543 1.920115 2.501500 3.035413 35 H 4.647658 2.757700 2.158324 1.090038 2.155042 36 H 7.929086 5.585233 5.825837 4.937390 5.690497 37 H 8.659662 6.449515 6.798076 6.300354 7.019201 38 H 10.274802 8.229382 8.528043 8.252163 8.814289 39 H 9.033006 7.165492 6.900329 7.033040 7.137572 40 H 7.147190 5.020157 4.586369 4.572747 4.724631 41 H 4.480707 3.884816 2.719075 3.784436 3.663652 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453680 5.044307 4.676125 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206711 46 H 6.165352 4.168772 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165372 1.088582 48 H 5.812256 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963144 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757459 2.478331 3.711137 1.397661 26 C 3.835244 6.192427 5.727870 10.277342 6.743691 27 C 4.831657 7.194116 6.541550 10.561882 7.379022 28 C 6.074320 8.471414 7.885298 11.906748 8.755042 29 C 6.521303 8.908981 8.511968 12.922795 9.527379 30 C 5.825090 8.127487 7.909772 12.699376 9.051038 31 C 4.495735 6.774641 6.558647 11.440314 7.717159 32 H 7.043099 8.465530 7.693716 10.053639 7.990196 33 H 5.483051 7.204128 7.028725 11.452320 8.019232 34 H 2.498469 4.243910 3.233199 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595802 2.931685 37 H 4.821051 2.724996 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665088 3.396883 39 H 6.158811 5.871972 4.619209 2.667282 3.396724 40 H 3.755350 4.025097 2.674282 4.583378 2.142896 41 H 4.854458 7.114049 6.284535 9.832552 6.941001 42 H 7.578771 9.968743 9.584200 13.946311 10.596235 43 H 6.468240 8.672360 8.596874 13.568325 9.808869 44 H 3.049303 4.665508 4.602086 9.545776 5.747053 45 H 2.623381 3.921577 3.446825 7.860590 4.308923 46 H 2.745623 4.789285 4.147005 8.477294 5.020564 47 H 2.700050 4.528883 4.396535 9.376519 5.559706 48 H 3.427316 5.715029 5.377694 10.154633 6.478375 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012213 9.055107 9.015259 7.911942 6.700135 27 C 8.711436 9.628453 9.393111 8.173870 7.079423 28 C 10.088318 11.010364 10.757913 9.520381 8.445682 29 C 10.817775 11.836899 11.713369 10.535959 9.383815 30 C 10.270441 11.383248 11.420362 10.341280 9.107782 31 C 8.912965 10.044803 10.136559 9.106804 7.846086 32 H 8.879382 9.442975 9.190995 8.330332 7.694195 33 H 8.970006 10.022672 10.224500 9.403355 8.276832 34 H 5.160767 6.037939 5.861526 4.729819 3.552021 35 H 6.797327 8.060483 8.379221 7.515486 6.143616 36 H 2.914974 4.237328 5.264313 5.280525 4.285804 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296498 9.101438 8.733044 7.457214 6.460431 42 H 11.892854 12.903442 12.754390 11.557523 10.424623 43 H 10.976491 12.139628 12.262283 11.233636 9.970231 44 H 6.692587 7.867228 8.214250 7.467555 6.220769 45 H 5.283450 6.336368 6.570575 5.817176 4.652448 46 H 6.374916 7.348633 7.216886 6.058163 4.837784 47 H 6.758736 7.900345 8.039879 7.068890 5.767849 48 H 7.786852 8.873855 8.856199 7.736216 6.466031 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176846 5.176461 5.772216 6.334886 6.329190 33 H 3.348101 4.237538 4.660479 4.382085 3.515036 34 H 3.182845 3.590534 4.972472 5.854372 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235678 8.262811 9.533176 9.935406 9.105500 37 H 8.309256 9.146135 10.504782 11.118347 10.448045 38 H 10.029831 10.650192 12.032768 12.826677 12.324555 39 H 8.139286 8.219507 9.518552 10.628867 10.573963 40 H 5.883773 6.142735 7.490264 8.483697 8.304157 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125372 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774515 0.000000 33 H 2.902243 4.150439 0.000000 34 H 4.417799 5.331260 5.207683 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756339 9.310338 8.046225 5.279237 5.197181 37 H 9.072896 9.301304 9.026207 5.700365 6.817866 38 H 10.971884 10.242562 10.818348 7.063418 8.931861 39 H 9.411328 8.364030 9.786775 4.994527 8.045862 40 H 7.099374 7.196594 7.761529 2.741910 5.591218 41 H 3.357700 5.078560 4.931293 3.150427 4.414838 42 H 3.376614 7.024947 5.155115 6.903202 5.941831 43 H 2.128704 7.013655 3.759019 6.533450 4.522017 44 H 2.962227 5.150014 2.559364 3.528058 2.456503 45 H 4.131972 4.665057 3.718574 2.379839 3.252113 46 H 4.351661 7.432429 6.365642 2.576291 3.053653 47 H 4.501212 8.585657 6.689826 3.866932 2.513065 48 H 3.200019 7.615995 5.753011 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279458 0.000000 38 H 4.693489 2.452773 0.000000 39 H 6.293875 4.941991 4.287730 0.000000 40 H 4.756034 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843104 10.147204 7.398541 5.472318 42 H 10.990464 12.196760 13.897891 11.612015 9.505185 43 H 9.597252 11.068647 13.046759 11.520502 9.212899 44 H 5.528269 6.684904 8.665990 8.017140 5.814886 45 H 4.821035 5.454552 7.177350 6.353618 4.313604 46 H 5.806211 6.818426 8.372652 6.278791 3.955147 47 H 5.431107 6.955484 8.830810 7.476321 5.102258 48 H 6.719064 8.079679 9.865103 7.988560 5.618529 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704614 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321505 47 H 4.729871 6.819840 6.074912 4.773850 4.900838 48 H 3.322966 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247137609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848866870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000014 -0.000024 0.000027 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2902 2727. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 0.000001177 -0.000000239 2 9 0.000001210 0.000001535 0.000000551 3 9 0.000000481 0.000000472 0.000000284 4 8 0.000000044 -0.000000146 0.000000030 5 7 0.000001092 -0.000000255 0.000000832 6 7 0.000001251 -0.000000933 0.000000558 7 7 0.000002201 -0.000000688 0.000001035 8 7 -0.000000570 0.000000037 -0.000000308 9 7 -0.000002341 -0.000003051 -0.000001001 10 6 0.000001627 -0.000000836 0.000001156 11 6 0.000001793 -0.000000076 0.000000980 12 6 0.000000852 0.000000232 0.000000412 13 6 0.000000223 0.000000479 0.000000210 14 6 0.000000090 0.000000997 -0.000000139 15 6 -0.000000600 0.000001174 -0.000000402 16 6 -0.000000438 0.000000758 -0.000000138 17 6 -0.000000589 0.000000570 -0.000000383 18 6 -0.000000777 -0.000000030 -0.000000488 19 6 -0.000002118 -0.000002579 -0.000000906 20 6 -0.000001109 -0.000000669 -0.000000513 21 6 -0.000001164 -0.000000898 -0.000000530 22 6 -0.000001496 -0.000001484 -0.000000733 23 6 -0.000001690 -0.000001923 -0.000000704 24 6 -0.000001728 -0.000001678 -0.000000735 25 6 -0.000001260 -0.000001165 -0.000000616 26 6 0.000000694 0.000000632 0.000000235 27 6 0.000000470 0.000000406 0.000000227 28 6 0.000000712 0.000000772 0.000000204 29 6 0.000001190 0.000001220 0.000000514 30 6 0.000001315 0.000001526 0.000000586 31 6 0.000000994 0.000001356 0.000000380 32 1 0.000001740 -0.000001591 0.000001074 33 1 0.000002023 0.000000534 0.000001017 34 1 -0.000000300 -0.000000300 -0.000000172 35 1 0.000000212 0.000001441 -0.000000001 36 1 -0.000000730 0.000000513 -0.000000438 37 1 -0.000001019 -0.000000556 -0.000000491 38 1 -0.000001577 -0.000001665 -0.000000693 39 1 -0.000001818 -0.000002050 -0.000000795 40 1 -0.000001274 -0.000000943 -0.000000584 41 1 0.000000108 0.000000040 0.000000093 42 1 0.000001341 0.000001462 0.000000596 43 1 0.000001638 0.000001963 0.000000713 44 1 0.000001064 0.000000634 0.000000511 45 1 0.000000606 -0.000000167 0.000000313 46 1 -0.000000872 0.000000763 -0.000000543 47 1 -0.000000851 0.000001579 -0.000000592 48 1 -0.000000372 0.000001411 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.55D-11 DEPred=-2.60D-11 R=-5.95D-01 Trust test=-5.95D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.25171921D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51523 0.48477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 -0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 0.00000 1.78457 A8 1.95907 -0.00000 -0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 -0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 -0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 0.00000 -0.00000 0.00000 -0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A59 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A60 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 0.00000 -0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 0.00000 2.10085 A63 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 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0.00000 3.09220 D61 -1.09537 -0.00000 0.00000 -0.00000 0.00000 -1.09537 D62 1.00201 0.00000 0.00000 -0.00000 0.00000 1.00201 D63 2.29733 -0.00000 -0.00002 -0.00000 -0.00003 2.29730 D64 -0.85192 -0.00000 -0.00002 -0.00000 -0.00002 -0.85194 D65 -1.84655 -0.00000 -0.00003 -0.00000 -0.00003 -1.84657 D66 1.28738 -0.00000 -0.00002 -0.00000 -0.00002 1.28736 D67 0.24530 -0.00000 -0.00002 -0.00000 -0.00002 0.24527 D68 -2.90395 -0.00000 -0.00002 -0.00000 -0.00002 -2.90397 D69 -0.01015 0.00000 0.00000 0.00000 0.00000 -0.01015 D70 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14129 D71 3.10880 -0.00000 -0.00000 0.00000 -0.00000 3.10879 D72 -0.02235 -0.00000 -0.00000 0.00000 -0.00000 -0.02235 D73 2.91609 -0.00000 -0.00002 0.00000 -0.00002 2.91608 D74 -0.22537 -0.00000 -0.00002 0.00000 -0.00002 -0.22539 D75 -0.23646 -0.00000 -0.00002 0.00000 -0.00002 -0.23648 D76 2.90526 -0.00000 -0.00002 0.00000 -0.00002 2.90524 D77 3.13365 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D78 -0.02485 -0.00000 -0.00000 0.00000 -0.00000 -0.02485 D79 -0.00807 0.00000 -0.00000 0.00000 -0.00000 -0.00807 D80 3.11662 -0.00000 -0.00000 0.00000 -0.00000 3.11662 D81 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13667 D82 -0.00231 0.00000 0.00000 -0.00000 0.00000 -0.00231 D83 0.00505 0.00000 0.00000 -0.00000 0.00000 0.00505 D84 3.13941 -0.00000 0.00000 -0.00000 0.00000 3.13941 D85 0.00540 -0.00000 0.00000 -0.00000 0.00000 0.00540 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 -0.00000 0.00000 -0.00000 0.00000 -3.11947 D88 0.01368 0.00000 0.00000 -0.00000 0.00000 0.01369 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D91 0.00637 0.00000 0.00000 -0.00000 0.00000 0.00637 D92 -3.13285 -0.00000 0.00000 -0.00000 0.00000 -3.13285 D93 3.14064 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D94 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D95 -0.00333 -0.00000 -0.00000 0.00000 -0.00000 -0.00333 D96 3.14074 0.00000 -0.00000 0.00000 -0.00000 3.14074 D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 -0.00000 0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.750702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900800 8.090844 6.694011 2 9 0 -1.723570 11.016848 3.033704 3 9 0 2.311083 9.211224 -0.086310 4 8 0 1.182468 8.320951 4.470131 5 7 0 1.081534 11.278822 4.989412 6 7 0 2.355156 11.067800 5.378245 7 7 0 2.183459 13.004704 4.225258 8 7 0 -0.474356 7.323293 6.509527 9 7 0 3.564423 4.011021 12.041782 10 6 0 2.971848 12.129521 4.897514 11 6 0 1.001227 12.430687 4.301014 12 6 0 0.044779 10.309820 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246134 7.079332 3.480130 16 6 0 -1.420545 7.885673 5.816486 17 6 0 -2.169509 7.369004 8.064575 18 6 0 -0.874059 7.026976 7.792591 19 6 0 2.813721 4.524072 11.323210 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191065 6.311960 10.084733 22 6 0 0.701821 5.700186 10.942720 23 6 0 1.886970 5.155126 10.439304 24 6 0 2.162989 5.231896 9.071955 25 6 0 1.260678 5.843340 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216692 9.193192 1.985001 28 6 0 1.305864 9.653686 0.684412 29 6 0 0.399078 10.549146 0.148835 30 6 0 -0.633364 11.001701 0.958257 31 6 0 -0.719155 10.539121 2.255742 32 1 0 4.028206 12.281046 5.043834 33 1 0 0.073642 12.798906 3.895188 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959725 4.117380 36 1 0 -2.727619 7.220861 8.972581 37 1 0 -1.093661 6.747438 10.489823 38 1 0 0.493888 5.647056 12.001426 39 1 0 3.079478 4.810970 8.684754 40 1 0 1.467158 5.898132 7.163152 41 1 0 1.944556 8.498201 2.371684 42 1 0 0.505969 10.884641 -0.871750 43 1 0 -1.366772 11.708201 0.598870 44 1 0 -0.910050 10.827569 5.197705 45 1 0 0.190136 9.913120 6.237514 46 1 0 -0.388021 6.452609 3.714424 47 1 0 -2.155313 6.497324 3.620380 48 1 0 -1.183264 7.378030 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831690 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378461 3.429582 5.616913 3.004803 0.000000 6 N 6.182117 4.704835 5.771497 3.121705 1.348271 7 N 7.489356 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577359 13.255322 9.032115 10.426964 10 C 7.350259 5.172889 5.813051 4.229627 2.074951 11 C 6.307653 3.321075 5.597256 4.117205 1.344296 12 C 3.965846 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790718 2.436165 3.824311 15 C 3.753680 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230192 9.481899 5.006194 5.942439 18 C 2.538971 6.267995 8.774573 4.116116 5.455304 19 C 8.173561 11.465560 12.345006 8.002623 9.420409 20 C 3.976234 7.543410 9.508923 4.793167 6.229241 21 C 4.690851 8.614033 10.868145 6.119346 7.228521 22 C 6.061819 9.833716 11.685744 6.999560 8.167450 23 C 6.750437 10.111316 11.288063 6.793365 8.237093 24 C 6.282528 9.221252 9.986531 5.628540 7.375772 25 C 4.970174 7.911066 9.025906 4.496446 6.326409 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389520 31 C 5.518321 1.357313 4.053500 3.666055 3.355978 32 H 8.263897 6.222680 6.220184 4.910164 3.112923 33 H 6.232702 2.673548 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119544 10.555263 6.063913 6.844145 37 H 4.413465 8.615008 11.380559 6.625210 7.451136 38 H 6.757563 10.685122 12.732589 8.021487 9.012793 39 H 7.105235 9.670396 9.842978 5.803590 7.712356 40 H 4.909902 7.309880 8.015203 3.633657 5.815985 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902531 43 H 7.251845 2.556108 4.497887 5.740971 5.045337 44 H 3.700228 2.319600 6.396021 3.345315 2.052662 45 H 3.617038 3.891644 6.706849 2.577473 2.053653 46 H 4.227980 4.804097 5.416705 2.555040 5.203606 47 H 3.541506 4.577847 6.407300 3.897239 5.934151 48 H 4.647016 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780755 11.995476 7.608463 0.000000 10 C 1.318584 1.356256 6.129824 10.830594 0.000000 11 C 2.202501 1.316399 5.756765 11.720931 2.080831 12 C 2.435731 3.585620 3.288211 9.919175 3.463119 13 C 3.210723 4.413598 2.959806 9.975285 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135667 10.288725 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431955 8.090105 2.300827 7.744172 7.689366 18 C 5.708340 7.603125 1.376160 6.844832 7.014873 19 C 8.852868 11.076970 6.466732 1.158931 9.957783 20 C 6.183376 8.269086 2.455417 5.378752 7.478786 21 C 7.159070 9.206771 3.726277 4.819549 8.411616 22 C 7.906211 10.033720 4.865292 3.500815 9.112294 23 C 7.797001 10.015895 5.071485 2.586650 8.973884 24 C 6.909283 9.160100 4.230315 3.503487 8.102928 25 C 6.047926 8.252710 2.851617 4.822717 7.313931 26 C 3.660008 4.168026 4.416993 11.331580 4.287131 27 C 4.040341 4.525595 5.179528 11.554461 4.492809 28 C 5.013262 4.953491 6.521647 12.881405 5.162895 29 C 5.607314 5.082421 7.185223 13.935877 5.627316 30 C 5.335908 4.756028 6.661274 13.759925 5.457772 31 C 4.413718 4.287570 5.338180 12.519253 4.809556 32 H 2.093536 2.144024 6.855701 10.843416 1.077154 33 H 3.225135 2.145373 6.092407 12.481165 3.138843 34 H 3.450929 5.364175 1.995169 8.158929 4.689763 35 H 5.073562 5.880971 3.315367 10.917509 6.018235 36 H 7.317977 8.950341 3.339809 7.701484 8.554826 37 H 7.529150 9.441275 4.069140 5.620881 8.761799 38 H 8.758727 10.837823 5.823076 3.479429 9.931173 39 H 7.113759 9.371618 4.865502 3.484929 8.241114 40 H 5.540749 7.723191 2.495553 5.635666 6.799075 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520389 5.769586 8.253938 14.945236 6.396459 43 H 6.091410 5.237914 7.413480 14.645937 6.122048 44 H 3.279005 3.905812 3.767050 10.645545 4.105402 45 H 2.599796 4.192899 2.687517 8.939245 3.800784 46 H 5.620791 7.057152 2.928847 9.535620 6.701921 47 H 6.657602 7.844540 3.443111 10.479365 7.722726 48 H 5.898797 6.796931 4.135816 11.232186 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505336 1.499263 2.477733 17 C 7.059645 4.642832 4.775280 3.903996 4.685474 18 C 6.701335 4.261540 4.243360 3.657516 4.328798 19 C 10.728976 8.843288 8.894506 8.885685 9.193785 20 C 7.539326 5.241582 5.256564 4.914257 5.440706 21 C 8.503633 6.289265 6.503717 6.129130 6.732221 22 C 9.460525 7.365752 7.566237 7.320387 7.834974 23 C 9.560174 7.552847 7.595948 7.511334 7.870770 24 C 8.714020 6.707572 6.562463 6.562979 6.804678 25 C 7.670154 5.508657 5.308901 5.204922 5.503917 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767813 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661540 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929068 5.585215 5.825829 4.937391 5.690505 37 H 8.659632 6.449490 6.798059 6.300349 7.019202 38 H 10.274793 8.229375 8.528034 8.252159 8.814282 39 H 9.033071 7.165544 6.900353 7.033039 7.137541 40 H 7.147251 5.020210 4.586397 4.572746 4.724599 41 H 4.480695 3.884816 2.719074 3.784436 3.663652 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541547 10.561881 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908978 8.511966 12.922797 9.527378 30 C 5.825089 8.127483 7.909771 12.699383 9.051039 31 C 4.495734 6.774637 6.558647 11.440323 7.717162 32 H 7.043094 8.465501 7.693706 10.053665 7.990196 33 H 5.483050 7.204121 7.028732 11.452355 8.019248 34 H 2.498466 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568334 9.808872 44 H 3.049303 4.665496 4.602091 9.545803 5.747067 45 H 2.623375 3.921556 3.446825 7.860619 4.308935 46 H 2.745622 4.789289 4.146995 8.477266 5.020546 47 H 2.700051 4.528895 4.396531 9.376493 5.559693 48 H 3.427317 5.715035 5.377689 10.154611 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012205 9.055102 9.015263 7.911955 6.700147 27 C 8.711425 9.628443 9.393109 8.173877 7.079430 28 C 10.088308 11.010355 10.757911 9.520387 8.445688 29 C 10.817767 11.836893 11.713370 10.535967 9.383823 30 C 10.270436 11.383245 11.420367 10.341292 9.107793 31 C 8.912960 10.044802 10.136566 9.106818 7.846100 32 H 8.879352 9.442955 9.191013 8.330384 7.694240 33 H 8.970006 10.022682 10.224529 9.403400 8.276872 34 H 5.160755 6.037931 5.861528 4.729833 3.552035 35 H 6.797328 8.060484 8.379222 7.515488 6.143618 36 H 2.914977 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296484 9.101425 8.733039 7.457218 6.460436 42 H 11.892845 12.903435 12.754389 11.557530 10.424629 43 H 10.976488 12.139627 12.262291 11.233650 9.970243 44 H 6.692586 7.867235 8.214274 7.467593 6.220805 45 H 5.283442 6.336371 6.570601 5.817221 4.652491 46 H 6.374904 7.348616 7.216860 6.058129 4.837752 47 H 6.758734 7.900336 8.039856 7.068855 5.767817 48 H 7.786845 8.873844 8.856179 7.736191 6.466008 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176476 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615845 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105495 37 H 8.309240 9.146117 10.504765 11.118331 10.448032 38 H 10.029822 10.650178 12.032754 12.826667 12.324548 39 H 8.139306 8.219521 9.518564 10.628881 10.573982 40 H 5.883795 6.142752 7.490278 8.483712 8.304175 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756333 9.310301 8.046215 5.279228 5.197182 37 H 9.072883 9.301244 9.026189 5.700346 6.817865 38 H 10.971878 10.242524 10.818348 7.063405 8.931861 39 H 9.411350 8.364114 9.786834 4.994549 8.045865 40 H 7.099395 7.196670 7.761583 2.741943 5.591220 41 H 3.357700 5.078572 4.931272 3.150424 4.414838 42 H 3.376614 7.024972 5.155096 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279467 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283207 4.941577 2.469163 0.000000 41 H 8.187348 8.843083 10.147186 7.398552 5.472334 42 H 10.990461 12.196745 13.897880 11.612027 9.505199 43 H 9.597247 11.068636 13.046754 11.520523 9.212918 44 H 5.528254 6.684886 8.665990 8.017189 5.814934 45 H 4.821011 5.454522 7.177342 6.353677 4.313667 46 H 5.806216 6.818422 8.372638 6.278750 3.955105 47 H 5.431123 6.955495 8.830807 7.476277 5.102212 48 H 6.719073 8.079678 9.865095 7.988528 5.618499 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187558 4.648969 4.321502 47 H 4.729871 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245844974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847574218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000009 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001207 -0.000000237 2 9 0.000001226 0.000001538 0.000000535 3 9 0.000000540 0.000000451 0.000000251 4 8 -0.000000037 -0.000000147 -0.000000021 5 7 0.000001210 -0.000000193 0.000000681 6 7 0.000001249 -0.000000954 0.000000715 7 7 0.000002037 -0.000000617 0.000001207 8 7 -0.000000630 0.000000052 -0.000000060 9 7 -0.000002286 -0.000003091 -0.000000933 10 6 0.000001655 -0.000000996 0.000000953 11 6 0.000001882 0.000000065 0.000000962 12 6 0.000000815 0.000000155 0.000000421 13 6 0.000000339 0.000000405 0.000000146 14 6 -0.000000024 0.000001004 -0.000000185 15 6 -0.000000574 0.000001200 -0.000000411 16 6 -0.000000225 0.000000674 -0.000000210 17 6 -0.000000461 0.000000427 -0.000000376 18 6 -0.000000676 -0.000000018 -0.000000516 19 6 -0.000001930 -0.000002661 -0.000000742 20 6 -0.000001139 -0.000000657 -0.000000563 21 6 -0.000001222 -0.000000850 -0.000000782 22 6 -0.000001703 -0.000001425 -0.000000603 23 6 -0.000001736 -0.000001914 -0.000000796 24 6 -0.000001641 -0.000001665 -0.000000961 25 6 -0.000001507 -0.000001007 -0.000000584 26 6 0.000000581 0.000000736 0.000000282 27 6 0.000000477 0.000000429 0.000000175 28 6 0.000000683 0.000000752 0.000000293 29 6 0.000001131 0.000001267 0.000000526 30 6 0.000001345 0.000001523 0.000000562 31 6 0.000001043 0.000001288 0.000000389 32 1 0.000001717 -0.000001593 0.000001068 33 1 0.000002023 0.000000490 0.000001053 34 1 -0.000000300 -0.000000290 -0.000000117 35 1 0.000000226 0.000001451 -0.000000000 36 1 -0.000000742 0.000000543 -0.000000468 37 1 -0.000000996 -0.000000608 -0.000000476 38 1 -0.000001572 -0.000001696 -0.000000634 39 1 -0.000001771 -0.000002048 -0.000000778 40 1 -0.000001246 -0.000000937 -0.000000535 41 1 0.000000119 0.000000008 0.000000070 42 1 0.000001335 0.000001464 0.000000597 43 1 0.000001659 0.000001956 0.000000716 44 1 0.000001036 0.000000640 0.000000508 45 1 0.000000605 -0.000000133 0.000000353 46 1 -0.000000866 0.000000756 -0.000000530 47 1 -0.000000857 0.000001581 -0.000000592 48 1 -0.000000396 0.000001438 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000045 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 1.23D-11 DEPred=-1.75D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.33475548D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -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 0.000219 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.223761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900817 8.090807 6.693998 2 9 0 -1.723556 11.016866 3.033722 3 9 0 2.311060 9.211215 -0.086324 4 8 0 1.182461 8.320928 4.470118 5 7 0 1.081556 11.278803 4.989409 6 7 0 2.355184 11.067764 5.378214 7 7 0 2.183481 13.004687 4.225260 8 7 0 -0.474358 7.323299 6.509530 9 7 0 3.564437 4.011077 12.041803 10 6 0 2.971876 12.129487 4.897486 11 6 0 1.001246 12.430679 4.301031 12 6 0 0.044798 10.309806 5.235371 13 6 0 0.064245 9.133164 4.230338 14 6 0 -1.252299 8.309450 4.388236 15 6 0 -1.246159 7.079341 3.480122 16 6 0 -1.420550 7.885669 5.816484 17 6 0 -2.169526 7.368968 8.064562 18 6 0 -0.874067 7.026965 7.792587 19 6 0 2.813731 4.524116 11.323228 20 6 0 0.071474 6.388579 8.713490 21 6 0 -0.191097 6.311917 10.084726 22 6 0 0.701794 5.700157 10.942719 23 6 0 1.886975 5.155155 10.439316 24 6 0 2.163020 5.231968 9.071974 25 6 0 1.260704 5.843397 8.221592 26 6 0 0.183183 9.635527 2.803987 27 6 0 1.216681 9.193184 1.984992 28 6 0 1.305851 9.653685 0.684406 29 6 0 0.399072 10.549157 0.148839 30 6 0 -0.633361 11.001719 0.958270 31 6 0 -0.719150 10.539132 2.255753 32 1 0 4.028238 12.281000 5.043788 33 1 0 0.073656 12.798913 3.895228 34 1 0 1.028589 7.882501 5.322457 35 1 0 -2.084133 8.959740 4.117389 36 1 0 -2.727641 7.220812 8.972563 37 1 0 -1.093720 6.747349 10.489808 38 1 0 0.493840 5.646994 12.001418 39 1 0 3.079534 4.811086 8.684782 40 1 0 1.467206 5.898221 7.163172 41 1 0 1.944539 8.498182 2.371667 42 1 0 0.505961 10.884658 -0.871744 43 1 0 -1.366763 11.708229 0.598892 44 1 0 -0.910028 10.827563 5.197720 45 1 0 0.190161 9.913101 6.237515 46 1 0 -0.388049 6.452610 3.714406 47 1 0 -2.155343 6.497342 3.620375 48 1 0 -1.183294 7.378046 2.435282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831706 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655294 4.216188 4.777815 0.000000 5 N 5.378498 3.429574 5.616909 3.004807 0.000000 6 N 6.182160 4.704822 5.771473 3.121702 1.348271 7 N 7.489391 4.542701 5.744255 4.795789 2.185598 8 N 2.551627 5.223425 7.404599 2.810608 4.514161 9 N 9.329669 12.577339 13.255334 9.032112 10.426927 10 C 7.350301 5.172874 5.813033 4.229630 2.074951 11 C 6.307684 3.321067 5.597272 4.117218 1.344296 12 C 3.965880 2.911059 5.887554 2.415683 1.440250 13 C 3.993460 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790717 2.436164 3.824310 15 C 3.753659 3.991401 5.469757 2.901693 5.033059 16 C 1.733004 4.199996 7.108104 2.962739 4.296271 17 C 1.712975 6.230200 9.481902 5.006204 5.942467 18 C 2.538971 6.267993 8.774579 4.116121 5.455309 19 C 8.173562 11.465542 12.345017 8.002621 9.420376 20 C 3.976234 7.543402 9.508930 4.793169 6.229232 21 C 4.690849 8.614036 10.868164 6.119364 7.228544 22 C 6.061818 9.833714 11.685763 6.999575 8.167460 23 C 6.750438 10.111301 11.288073 6.793364 8.237066 24 C 6.282530 9.221225 9.986529 5.628522 7.375711 25 C 4.970176 7.911041 9.025903 4.496425 6.326352 26 C 5.198981 2.365698 3.614112 2.345787 2.878107 27 C 6.351674 3.615334 2.342722 2.633980 3.659862 28 C 7.500256 4.068766 1.341734 4.015355 4.606991 29 C 7.731227 3.612043 2.345440 4.924648 4.942599 30 C 6.820069 2.344410 3.600930 4.776706 4.389510 31 C 5.518332 1.357313 4.053500 3.666056 3.355970 32 H 8.263941 6.222663 6.220155 4.910164 3.112923 33 H 6.232725 2.673547 5.807781 4.648902 2.126930 34 H 4.167103 4.757819 5.715342 0.970761 3.413003 35 H 2.839178 2.352895 6.087050 3.347109 4.019958 36 H 2.445146 7.119553 10.555267 6.063924 6.844179 37 H 4.413462 8.615026 11.380586 6.625241 7.451193 38 H 6.757561 10.685127 12.732615 8.021509 9.012822 39 H 7.105237 9.670359 9.842967 5.803557 7.712267 40 H 4.909907 7.309845 8.015187 3.633611 5.815895 41 H 6.505842 4.498556 2.585435 2.239571 3.915248 42 H 8.755124 4.498988 2.583733 5.963711 5.902523 43 H 7.251854 2.556108 4.497887 5.740971 5.045327 44 H 3.700260 2.319601 6.396023 3.345315 2.052661 45 H 3.617082 3.891644 6.706847 2.577473 2.053654 46 H 4.227962 4.804096 5.416701 2.555038 5.203606 47 H 3.541472 4.577848 6.407300 3.897238 5.934150 48 H 4.646997 3.727066 4.682897 3.259813 5.183533 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827753 6.675340 0.000000 9 N 9.780723 11.995433 7.608465 0.000000 10 C 1.318584 1.356256 6.129817 10.830558 0.000000 11 C 2.202501 1.316399 5.756753 11.720887 2.080831 12 C 2.435731 3.585620 3.288196 9.919142 3.463119 13 C 3.210716 4.413602 2.959801 9.975275 4.228163 14 C 4.647826 5.820344 2.465274 10.012695 5.718013 15 C 5.699117 6.886754 3.135682 10.288754 6.730877 16 C 4.957215 6.459519 1.300712 8.866632 6.176403 17 C 6.431995 8.090132 2.300827 7.744173 7.689404 18 C 5.708355 7.603130 1.376160 6.844833 7.014886 19 C 8.852840 11.076933 6.466733 1.158931 9.957752 20 C 6.183378 8.269079 2.455417 5.378753 7.478786 21 C 7.159111 9.206798 3.726279 4.819549 8.411657 22 C 7.906239 10.033733 4.865294 3.500815 9.112321 23 C 7.796981 10.015866 5.071485 2.586650 8.973862 24 C 6.909219 9.160034 4.230313 3.503488 8.102862 25 C 6.047867 8.252652 2.851614 4.822717 7.313872 26 C 3.659991 4.168027 4.416990 11.331574 4.287119 27 C 4.040321 4.525601 5.179529 11.554464 4.492795 28 C 5.013238 4.953494 6.521649 12.881409 5.162875 29 C 5.607289 5.082416 7.185223 13.935876 5.627292 30 C 5.335885 4.756018 6.661272 13.759916 5.457749 31 C 4.413700 4.287562 5.338176 12.519241 4.809538 32 H 2.093536 2.144024 6.855696 10.843383 1.077154 33 H 3.225135 2.145373 6.092392 12.481118 3.138843 34 H 3.450922 5.364178 1.995169 8.158926 4.689761 35 H 5.073557 5.880967 3.315366 10.917507 6.018229 36 H 7.318026 8.950376 3.339808 7.701486 8.554873 37 H 7.529230 9.441339 4.069145 5.620881 8.761880 38 H 8.758777 10.837858 5.823078 3.479429 9.931225 39 H 7.113656 9.371518 4.865500 3.484930 8.241007 40 H 5.540645 7.723098 2.495549 5.635666 6.798973 41 H 3.976268 4.878677 4.934909 10.782844 4.541097 42 H 6.520362 5.769579 8.253939 14.945237 6.396433 43 H 6.091388 5.237899 7.413477 14.645925 6.122023 44 H 3.279007 3.905809 3.767031 10.645506 4.105402 45 H 2.599801 4.192898 2.687499 8.939205 3.800787 46 H 5.620786 7.057157 2.928868 9.535659 6.701919 47 H 6.657598 7.844541 3.443128 10.479401 7.722723 48 H 5.898787 6.796932 4.135829 11.232216 6.775255 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428787 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861871 3.896584 2.549150 1.529011 0.000000 16 C 5.368316 2.891605 2.505338 1.499264 2.477733 17 C 7.059666 4.642853 4.775290 3.903996 4.685464 18 C 6.701335 4.261539 4.243362 3.657517 4.328804 19 C 10.728937 8.843258 8.894497 8.885689 9.193812 20 C 7.539313 5.241569 5.256562 4.914259 5.440721 21 C 8.503649 6.289277 6.503729 6.129134 6.732227 22 C 9.460529 7.365754 7.566245 7.320391 7.834986 23 C 9.560142 7.552821 7.595940 7.511337 7.870794 24 C 8.713958 6.707521 6.562441 6.562980 6.804711 25 C 7.670098 5.508607 5.308878 5.204922 5.503948 26 C 3.274636 2.526941 1.516902 2.515737 3.005705 27 C 3.986455 3.631131 2.524537 3.557025 3.573419 28 C 4.569952 4.767812 3.792909 4.697814 4.577775 29 C 4.598199 5.104469 4.333103 5.071075 5.083685 30 C 3.985965 4.385457 3.832047 4.404096 4.703223 31 C 3.274275 3.084531 2.547438 3.131009 3.707691 32 H 3.120380 4.448607 5.126775 6.639807 7.571101 33 H 1.077356 2.827095 3.681047 4.707068 5.884533 34 H 4.661543 2.620541 1.920114 2.501500 3.035414 35 H 4.647657 2.757700 2.158324 1.090038 2.155042 36 H 7.929094 5.585241 5.825840 4.937390 5.690493 37 H 8.659681 6.449530 6.798085 6.300356 7.019198 38 H 10.274814 8.229390 8.528049 8.252164 8.814289 39 H 9.032982 7.165472 6.900319 7.033039 7.137583 40 H 7.147166 5.020134 4.586357 4.572746 4.724643 41 H 4.480712 3.884817 2.719075 3.784435 3.663651 42 H 5.421539 6.151420 5.412401 6.114782 6.040621 43 H 4.453677 5.044307 4.676125 5.091555 5.453682 44 H 2.650849 1.086822 2.180831 2.667078 4.136700 45 H 3.278113 1.087565 2.157062 2.841165 4.206711 46 H 6.165354 4.168772 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165372 1.088582 48 H 5.812257 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717085 6.598859 5.685906 0.000000 20 C 3.586092 2.530681 1.466167 4.219826 0.000000 21 C 4.712339 3.018709 2.496326 3.709327 1.398252 22 C 5.963144 4.394678 3.763919 2.447068 2.416752 23 C 6.306029 5.195732 4.258192 1.427721 2.792106 24 C 5.521080 4.934836 3.752698 2.447983 2.416780 25 C 4.140596 3.757459 2.478331 3.711138 1.397661 26 C 3.835244 6.192429 5.727871 10.277342 6.743691 27 C 4.831657 7.194117 6.541551 10.561884 7.379023 28 C 6.074320 8.471415 7.885299 11.906750 8.755043 29 C 6.521303 8.908982 8.511969 12.922796 9.527380 30 C 5.825090 8.127488 7.909772 12.699375 9.051038 31 C 4.495735 6.774643 6.558647 11.440313 7.717159 32 H 7.043102 8.465543 7.693724 10.053638 7.990201 33 H 5.483051 7.204132 7.028725 11.452312 8.019228 34 H 2.498470 4.243912 3.233200 7.104557 3.827137 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480137 1.076062 2.205824 6.595802 2.931685 37 H 4.821052 2.724993 2.720557 4.572256 2.154460 38 H 6.850545 5.055447 4.635704 2.665088 3.396883 39 H 6.158811 5.871973 4.619209 2.667282 3.396724 40 H 3.755350 4.025098 2.674282 4.583378 2.142896 41 H 4.854458 7.114050 6.284537 9.832555 6.941003 42 H 7.578771 9.968744 9.584201 13.946312 10.596235 43 H 6.468240 8.672361 8.596874 13.568323 9.808869 44 H 3.049302 4.665512 4.602084 9.545767 5.747048 45 H 2.623383 3.921586 3.446827 7.860582 4.308920 46 H 2.745623 4.789282 4.147006 8.477302 5.020568 47 H 2.700049 4.528877 4.396535 9.376527 5.559708 48 H 3.427316 5.715026 5.377694 10.154639 6.478378 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012217 9.055111 9.015259 7.911937 6.700130 27 C 8.711442 9.628458 9.393112 8.173867 7.079419 28 C 10.088324 11.010370 10.757915 9.520379 8.445679 29 C 10.817780 11.836903 11.713370 10.535956 9.383812 30 C 10.270445 11.383251 11.420361 10.341275 9.107777 31 C 8.912968 10.044806 10.136558 9.106798 7.846081 32 H 8.879403 9.442993 9.190996 8.330317 7.694181 33 H 8.970011 10.022675 10.224493 9.403340 8.276817 34 H 5.160773 6.037944 5.861527 4.729814 3.552014 35 H 6.797328 8.060484 8.379220 7.515485 6.143615 36 H 2.914971 4.237326 5.264313 5.280526 4.285805 37 H 1.080935 2.127347 3.379671 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296504 9.101444 8.733047 7.457212 6.460429 42 H 11.892858 12.903446 12.754391 11.557520 10.424620 43 H 10.976494 12.139630 12.262282 11.233631 9.970226 44 H 6.692589 7.867228 8.214242 7.467540 6.220755 45 H 5.283457 6.336372 6.570568 5.817159 4.652431 46 H 6.374917 7.348636 7.216893 6.058173 4.837794 47 H 6.758733 7.900345 8.039885 7.068901 5.767860 48 H 7.786853 8.873857 8.856204 7.736223 6.466038 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176841 5.176456 5.772208 6.334876 6.329180 33 H 3.348106 4.237546 4.660488 4.382092 3.515040 34 H 3.182845 3.590534 4.972472 5.854372 5.615846 35 H 2.706000 3.936621 4.874312 4.943880 4.031681 36 H 7.235680 8.262812 9.533177 9.935408 9.105502 37 H 8.309265 9.146144 10.504790 11.118355 10.448053 38 H 10.029838 10.650200 12.032776 12.826684 12.324560 39 H 8.139277 8.219501 9.518547 10.628860 10.573955 40 H 5.883763 6.142726 7.490257 8.483690 8.304148 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185177 5.163149 5.223261 4.252036 45 H 3.444736 4.433505 5.670015 6.125372 5.452862 46 H 3.359484 3.616183 4.721978 5.487671 5.324552 47 H 3.997924 4.616555 5.528316 5.915556 5.449096 48 H 2.664474 3.042591 3.799992 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774507 0.000000 33 H 2.902246 4.150439 0.000000 34 H 4.417799 5.331261 5.207685 0.000000 35 H 2.797025 7.017840 4.409610 3.507374 0.000000 36 H 7.756341 9.310354 8.046229 5.279240 5.197181 37 H 9.072904 9.301338 9.026221 5.700375 6.817867 38 H 10.971889 10.242589 10.818355 7.063425 8.931861 39 H 9.411319 8.364000 9.786752 4.994517 8.045861 40 H 7.099364 7.196565 7.761507 2.741895 5.591217 41 H 3.357700 5.078557 4.931301 3.150427 4.414837 42 H 3.376614 7.024936 5.155122 6.903203 5.941830 43 H 2.128704 7.013644 3.759020 6.533450 4.522017 44 H 2.962228 5.150014 2.559363 3.528056 2.456502 45 H 4.131972 4.665058 3.718574 2.379837 3.252114 46 H 4.351662 7.432428 6.365645 2.576292 3.053653 47 H 4.501212 8.585655 6.689827 3.866933 2.513065 48 H 3.200019 7.615991 5.753013 3.671876 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279452 0.000000 38 H 4.693486 2.452772 0.000000 39 H 6.293877 4.941991 4.287730 0.000000 40 H 4.756037 4.283207 4.941577 2.469162 0.000000 41 H 8.187355 8.843113 10.147212 7.398535 5.472309 42 H 10.990465 12.196768 13.897898 11.612009 9.505178 43 H 9.597254 11.068654 13.046763 11.520494 9.212891 44 H 5.528274 6.684915 8.665994 8.017120 5.814865 45 H 4.821046 5.454570 7.177359 6.353594 4.313577 46 H 5.806207 6.818424 8.372653 6.278804 3.955162 47 H 5.431100 6.955476 8.830806 7.476337 5.102275 48 H 6.719060 8.079677 9.865104 7.988569 5.618539 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643398 6.232710 4.704615 0.000000 45 H 4.474888 7.182284 6.118870 1.768568 0.000000 46 H 3.380575 6.440115 6.187556 4.648967 4.321505 47 H 4.729870 6.819840 6.074913 4.773850 4.900839 48 H 3.322964 5.107478 4.707067 4.427742 4.771777 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246894323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848623582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000007 -0.000016 0.000018 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2325 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000001111 -0.000000263 2 9 0.000001229 0.000001516 0.000000534 3 9 0.000000518 0.000000463 0.000000260 4 8 -0.000000009 -0.000000135 0.000000034 5 7 0.000001076 -0.000000241 0.000000808 6 7 0.000001162 -0.000000903 0.000000611 7 7 0.000002180 -0.000000568 0.000001015 8 7 -0.000000571 0.000000160 -0.000000705 9 7 -0.000002407 -0.000003021 -0.000001058 10 6 0.000001693 -0.000000932 0.000001138 11 6 0.000001768 -0.000000175 0.000001004 12 6 0.000000853 0.000000242 0.000000406 13 6 0.000000228 0.000000561 0.000000155 14 6 0.000000011 0.000000992 -0.000000029 15 6 -0.000000607 0.000001172 -0.000000420 16 6 -0.000000549 0.000000823 -0.000000292 17 6 -0.000000820 0.000000643 -0.000000346 18 6 -0.000000918 -0.000000038 -0.000000282 19 6 -0.000002120 -0.000002550 -0.000000926 20 6 -0.000001081 -0.000000686 -0.000000509 21 6 -0.000001123 -0.000000958 -0.000000251 22 6 -0.000001335 -0.000001561 -0.000000755 23 6 -0.000001794 -0.000001881 -0.000000723 24 6 -0.000001699 -0.000001740 -0.000000557 25 6 -0.000001067 -0.000001257 -0.000000630 26 6 0.000000682 0.000000658 0.000000210 27 6 0.000000375 0.000000454 0.000000300 28 6 0.000000734 0.000000746 0.000000228 29 6 0.000001177 0.000001233 0.000000487 30 6 0.000001263 0.000001536 0.000000633 31 6 0.000001109 0.000001240 0.000000453 32 1 0.000001760 -0.000001577 0.000001083 33 1 0.000002039 0.000000526 0.000001021 34 1 -0.000000254 -0.000000303 -0.000000174 35 1 0.000000273 0.000001380 0.000000026 36 1 -0.000000733 0.000000504 -0.000000406 37 1 -0.000001047 -0.000000518 -0.000000498 38 1 -0.000001570 -0.000001642 -0.000000768 39 1 -0.000001860 -0.000002044 -0.000000798 40 1 -0.000001282 -0.000000934 -0.000000680 41 1 0.000000117 0.000000042 0.000000080 42 1 0.000001344 0.000001468 0.000000573 43 1 0.000001630 0.000001973 0.000000696 44 1 0.000001136 0.000000606 0.000000522 45 1 0.000000599 -0.000000132 0.000000278 46 1 -0.000000881 0.000000756 -0.000000552 47 1 -0.000000828 0.000001588 -0.000000601 48 1 -0.000000377 0.000001400 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003021 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000070 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.55D-11 DEPred=-1.22D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.55716468D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30737 0.69263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 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0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.090208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090833 6.694008 2 9 0 -1.723565 11.016854 3.033710 3 9 0 2.311076 9.211220 -0.086315 4 8 0 1.182466 8.320944 4.470127 5 7 0 1.081540 11.278817 4.989411 6 7 0 2.355165 11.067790 5.378235 7 7 0 2.183465 13.004699 4.225257 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564427 4.011037 12.041788 10 6 0 2.971856 12.129512 4.897504 11 6 0 1.001232 12.430685 4.301019 12 6 0 0.044785 10.309816 5.235368 13 6 0 0.064245 9.133170 4.230340 14 6 0 -1.252294 8.309447 4.388236 15 6 0 -1.246141 7.079335 3.480128 16 6 0 -1.420546 7.885672 5.816485 17 6 0 -2.169514 7.368993 8.064571 18 6 0 -0.874061 7.026972 7.792590 19 6 0 2.813724 4.524084 11.323216 20 6 0 0.071477 6.388578 8.713489 21 6 0 -0.191075 6.311945 10.084730 22 6 0 0.701812 5.700176 10.942720 23 6 0 1.886971 5.155134 10.439308 24 6 0 2.162999 5.231919 9.071961 25 6 0 1.260686 5.843358 8.221582 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216689 9.193189 1.984998 28 6 0 1.305860 9.653685 0.684410 29 6 0 0.399076 10.549149 0.148836 30 6 0 -0.633363 11.001706 0.958261 31 6 0 -0.719153 10.539124 2.255746 32 1 0 4.028216 12.281033 5.043818 33 1 0 0.073645 12.798909 3.895200 34 1 0 1.028591 7.882512 5.322463 35 1 0 -2.084132 8.959730 4.117383 36 1 0 -2.727626 7.220846 8.972576 37 1 0 -1.093680 6.747408 10.489818 38 1 0 0.493872 5.647035 12.001423 39 1 0 3.079496 4.811006 8.684763 40 1 0 1.467174 5.898160 7.163159 41 1 0 1.944551 8.498195 2.371679 42 1 0 0.505966 10.884646 -0.871748 43 1 0 -1.366769 11.708210 0.598877 44 1 0 -0.910043 10.827567 5.197710 45 1 0 0.190145 9.913114 6.237514 46 1 0 -0.388029 6.452609 3.714420 47 1 0 -2.155322 6.497330 3.620379 48 1 0 -1.183272 7.378035 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655288 4.216188 4.777815 0.000000 5 N 5.378472 3.429579 5.616912 3.004805 0.000000 6 N 6.182131 4.704830 5.771490 3.121705 1.348271 7 N 7.489366 4.542708 5.744251 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329669 12.577353 13.255326 9.032115 10.426954 10 C 7.350272 5.172883 5.813046 4.229628 2.074951 11 C 6.307662 3.321071 5.597262 4.117209 1.344296 12 C 3.965856 2.911059 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753673 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481900 5.006197 5.942448 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173561 11.465555 12.345010 8.002623 9.420401 20 C 3.976234 7.543408 9.508925 4.793168 6.229239 21 C 4.690850 8.614034 10.868151 6.119352 7.228530 22 C 6.061819 9.833715 11.685750 6.999565 8.167454 23 C 6.750438 10.111312 11.288066 6.793365 8.237086 24 C 6.282529 9.221244 9.986530 5.628534 7.375754 25 C 4.970175 7.911058 9.025905 4.496439 6.326392 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633980 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344409 3.600930 4.776706 4.389516 31 C 5.518324 1.357313 4.053500 3.666056 3.355975 32 H 8.263911 6.222674 6.220175 4.910164 3.112923 33 H 6.232708 2.673546 5.807759 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087049 3.347109 4.019960 36 H 2.445146 7.119547 10.555264 6.063916 6.844156 37 H 4.413464 8.615014 11.380567 6.625220 7.451156 38 H 6.757562 10.685124 12.732598 8.021495 9.012804 39 H 7.105235 9.670385 9.842975 5.803580 7.712329 40 H 4.909904 7.309869 8.015198 3.633643 5.815957 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902528 43 H 7.251848 2.556108 4.497887 5.740971 5.045333 44 H 3.700237 2.319600 6.396022 3.345315 2.052662 45 H 3.617052 3.891644 6.706848 2.577472 2.053653 46 H 4.227974 4.804097 5.416704 2.555039 5.203606 47 H 3.541496 4.577848 6.407299 3.897239 5.934151 48 H 4.647010 3.727068 4.682895 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675348 0.000000 9 N 9.780748 11.995465 7.608464 0.000000 10 C 1.318584 1.356256 6.129823 10.830585 0.000000 11 C 2.202501 1.316399 5.756762 11.720919 2.080831 12 C 2.435732 3.585620 3.288206 9.919166 3.463119 13 C 3.210721 4.413599 2.959804 9.975282 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699121 6.886752 3.135671 10.288733 6.730880 16 C 4.957210 6.459516 1.300712 8.866631 6.176399 17 C 6.431968 8.090114 2.300827 7.744172 7.689379 18 C 5.708346 7.603127 1.376160 6.844833 7.014878 19 C 8.852862 11.076961 6.466733 1.158931 9.957776 20 C 6.183378 8.269085 2.455417 5.378752 7.478787 21 C 7.159085 9.206781 3.726278 4.819549 8.411631 22 C 7.906222 10.033726 4.865293 3.500815 9.112305 23 C 7.796997 10.015888 5.071485 2.586650 8.973880 24 C 6.909264 9.160081 4.230314 3.503488 8.102909 25 C 6.047909 8.252693 2.851616 4.822717 7.313914 26 C 3.660003 4.168026 4.416992 11.331579 4.287127 27 C 4.040335 4.525597 5.179528 11.554463 4.492805 28 C 5.013254 4.953492 6.521648 12.881407 5.162889 29 C 5.607306 5.082419 7.185223 13.935877 5.627308 30 C 5.335900 4.756024 6.661273 13.759923 5.457764 31 C 4.413712 4.287566 5.338179 12.519250 4.809550 32 H 2.093536 2.144024 6.855701 10.843410 1.077154 33 H 3.225135 2.145373 6.092402 12.481152 3.138843 34 H 3.450928 5.364177 1.995169 8.158929 4.689763 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317993 8.950352 3.339808 7.701485 8.554841 37 H 7.529177 9.441297 4.069141 5.620881 8.761827 38 H 8.758745 10.837837 5.823077 3.479429 9.931193 39 H 7.113728 9.371588 4.865501 3.484929 8.241083 40 H 5.540717 7.723162 2.495552 5.635666 6.799044 41 H 3.976280 4.878669 4.934907 10.782839 4.541102 42 H 6.520380 5.769583 8.253938 14.945237 6.396450 43 H 6.091403 5.237908 7.413479 14.645934 6.122039 44 H 3.279006 3.905811 3.767044 10.645533 4.105402 45 H 2.599798 4.192899 2.687512 8.939233 3.800785 46 H 5.620790 7.057154 2.928853 9.535631 6.701921 47 H 6.657601 7.844540 3.443116 10.479376 7.722725 48 H 5.898794 6.796931 4.135819 11.232194 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059651 4.642838 4.775283 3.903996 4.685470 18 C 6.701336 4.261540 4.243361 3.657516 4.328800 19 C 10.728965 8.843280 8.894504 8.885686 9.193793 20 C 7.539323 5.241578 5.256564 4.914257 5.440710 21 C 8.503640 6.289270 6.503721 6.129131 6.732222 22 C 9.460528 7.365754 7.566240 7.320388 7.834977 23 C 9.560166 7.552840 7.595946 7.511335 7.870777 24 C 8.714001 6.707556 6.562456 6.562979 6.804688 25 C 7.670137 5.508642 5.308894 5.204922 5.503926 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986446 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577775 29 C 4.598195 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707065 5.884526 34 H 4.661542 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929076 5.585223 5.825833 4.937391 5.690501 37 H 8.659649 6.449503 6.798067 6.300351 7.019200 38 H 10.274802 8.229381 8.528040 8.252161 8.814283 39 H 9.033044 7.165521 6.900342 7.033039 7.137553 40 H 7.147224 5.020186 4.586385 4.572746 4.724612 41 H 4.480701 3.884817 2.719075 3.784435 3.663651 42 H 5.421535 6.151421 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453682 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447983 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541548 10.561883 7.379020 28 C 6.074319 8.471411 7.885296 11.906748 8.755040 29 C 6.521302 8.908979 8.511967 12.922797 9.527379 30 C 5.825090 8.127484 7.909772 12.699381 9.051039 31 C 4.495734 6.774639 6.558647 11.440321 7.717161 32 H 7.043097 8.465515 7.693713 10.053660 7.990200 33 H 5.483050 7.204124 7.028730 11.452343 8.019242 34 H 2.498468 4.243905 3.233196 7.104560 3.827135 35 H 2.116813 4.256528 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595801 2.931684 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114046 6.284532 9.832550 6.940998 42 H 7.578770 9.968741 9.584199 13.946312 10.596234 43 H 6.468239 8.672357 8.596874 13.568331 9.808871 44 H 3.049302 4.665500 4.602088 9.545793 5.747061 45 H 2.623378 3.921566 3.446826 7.860609 4.308931 46 H 2.745622 4.789286 4.146998 8.477276 5.020552 47 H 2.700051 4.528890 4.396532 9.376503 5.559697 48 H 3.427317 5.715032 5.377690 10.154619 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015262 7.911949 6.700142 27 C 8.711431 9.628448 9.393110 8.173874 7.079427 28 C 10.088313 11.010360 10.757913 9.520384 8.445685 29 C 10.817771 11.836896 11.713370 10.535963 9.383820 30 C 10.270439 11.383248 11.420365 10.341287 9.107788 31 C 8.912963 10.044804 10.136564 9.106812 7.846094 32 H 8.879371 9.442970 9.191011 8.330365 7.694223 33 H 8.970009 10.022681 10.224519 9.403382 8.276855 34 H 5.160761 6.037935 5.861528 4.729827 3.552029 35 H 6.797328 8.060484 8.379222 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296491 9.101432 8.733042 7.457216 6.460434 42 H 11.892850 12.903439 12.754390 11.557527 10.424626 43 H 10.976490 12.139628 12.262288 11.233644 9.970237 44 H 6.692587 7.867233 8.214265 7.467576 6.220789 45 H 5.283448 6.336372 6.570591 5.817201 4.652472 46 H 6.374907 7.348621 7.216869 6.058142 4.837764 47 H 6.758733 7.900338 8.039864 7.068869 5.767830 48 H 7.786847 8.873847 8.856186 7.736200 6.466017 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176852 5.176470 5.772228 6.334897 6.329200 33 H 3.348092 4.237526 4.660467 4.382074 3.515026 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235675 8.262808 9.533174 9.935404 9.105497 37 H 8.309249 9.146125 10.504773 11.118339 10.448039 38 H 10.029827 10.650185 12.032762 12.826673 12.324552 39 H 8.139297 8.219515 9.518559 10.628875 10.573973 40 H 5.883785 6.142744 7.490271 8.483705 8.304167 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721981 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915555 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774522 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331264 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756335 9.310318 8.046219 5.279232 5.197182 37 H 9.072890 9.301276 9.026200 5.700355 6.817866 38 H 10.971882 10.242548 10.818352 7.063412 8.931861 39 H 9.411340 8.364081 9.786809 4.994539 8.045864 40 H 7.099385 7.196638 7.761559 2.741927 5.591219 41 H 3.357700 5.078568 4.931282 3.150425 4.414837 42 H 3.376614 7.024959 5.155104 6.903202 5.941829 43 H 2.128704 7.013664 3.759011 6.533450 4.522016 44 H 2.962228 5.150014 2.559367 3.528061 2.456503 45 H 4.131972 4.665055 3.718577 2.379843 3.252112 46 H 4.351664 7.432432 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200020 7.615998 5.753005 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843093 10.147195 7.398547 5.472326 42 H 10.990462 12.196753 13.897886 11.612022 9.505192 43 H 9.597249 11.068642 13.046758 11.520514 9.212909 44 H 5.528260 6.684895 8.665992 8.017167 5.814912 45 H 4.821022 5.454538 7.177348 6.353651 4.313638 46 H 5.806213 6.818422 8.372642 6.278766 3.955122 47 H 5.431116 6.955488 8.830806 7.476295 5.102231 48 H 6.719069 8.079678 9.865097 7.988540 5.618510 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187558 4.648968 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107477 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245981669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847710914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000006 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2356. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1307 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1368 9. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 0.000001154 -0.000000224 2 9 0.000001241 0.000001522 0.000000520 3 9 0.000000528 0.000000461 0.000000258 4 8 -0.000000046 -0.000000133 -0.000000010 5 7 0.000001314 -0.000000243 0.000000741 6 7 0.000001132 -0.000000884 0.000000676 7 7 0.000002117 -0.000000524 0.000001160 8 7 -0.000000556 0.000000123 -0.000000407 9 7 -0.000002331 -0.000003069 -0.000000975 10 6 0.000001646 -0.000001086 0.000001007 11 6 0.000001818 -0.000000039 0.000000980 12 6 0.000000861 0.000000219 0.000000417 13 6 0.000000311 0.000000386 0.000000138 14 6 -0.000000060 0.000000991 -0.000000111 15 6 -0.000000587 0.000001206 -0.000000411 16 6 -0.000000343 0.000000722 -0.000000234 17 6 -0.000000728 0.000000537 -0.000000380 18 6 -0.000000791 -0.000000012 -0.000000419 19 6 -0.000002144 -0.000002507 -0.000000952 20 6 -0.000001091 -0.000000691 -0.000000480 21 6 -0.000001197 -0.000000900 -0.000000511 22 6 -0.000001455 -0.000001534 -0.000000702 23 6 -0.000001701 -0.000001946 -0.000000736 24 6 -0.000001640 -0.000001730 -0.000000639 25 6 -0.000001282 -0.000001118 -0.000000625 26 6 0.000000649 0.000000700 0.000000259 27 6 0.000000454 0.000000441 0.000000201 28 6 0.000000751 0.000000694 0.000000317 29 6 0.000001136 0.000001273 0.000000489 30 6 0.000001294 0.000001554 0.000000563 31 6 0.000001011 0.000001289 0.000000467 32 1 0.000001731 -0.000001577 0.000001070 33 1 0.000001987 0.000000514 0.000001023 34 1 -0.000000287 -0.000000283 -0.000000131 35 1 0.000000262 0.000001422 0.000000009 36 1 -0.000000733 0.000000532 -0.000000443 37 1 -0.000001013 -0.000000576 -0.000000498 38 1 -0.000001581 -0.000001667 -0.000000709 39 1 -0.000001839 -0.000002026 -0.000000793 40 1 -0.000001267 -0.000000926 -0.000000614 41 1 0.000000108 0.000000029 0.000000060 42 1 0.000001339 0.000001471 0.000000571 43 1 0.000001651 0.000001961 0.000000707 44 1 0.000001041 0.000000634 0.000000509 45 1 0.000000596 -0.000000132 0.000000339 46 1 -0.000000867 0.000000751 -0.000000536 47 1 -0.000000838 0.000001588 -0.000000598 48 1 -0.000000394 0.000001428 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000016 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 9.09D-13 DEPred=-3.09D-11 R=-2.94D-02 Trust test=-2.94D-02 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.59050392D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08049 A65 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13456 -0.00000 0.00000 -0.00000 -0.00000 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11532 0.00000 0.00000 -0.00000 -0.00000 -3.11532 D5 1.20134 0.00000 0.00000 0.00000 0.00000 1.20134 D6 -0.89673 0.00000 0.00000 0.00000 0.00000 -0.89673 D7 -2.97703 -0.00000 0.00000 0.00000 0.00000 -2.97703 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 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0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13424 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 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=-1.427120D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900806 8.090833 6.694008 2 9 0 -1.723565 11.016854 3.033709 3 9 0 2.311075 9.211219 -0.086315 4 8 0 1.182466 8.320944 4.470127 5 7 0 1.081541 11.278816 4.989411 6 7 0 2.355165 11.067789 5.378235 7 7 0 2.183467 13.004698 4.225257 8 7 0 -0.474357 7.323295 6.509529 9 7 0 3.564428 4.011039 12.041788 10 6 0 2.971858 12.129510 4.897504 11 6 0 1.001234 12.430684 4.301018 12 6 0 0.044785 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252295 8.309448 4.388236 15 6 0 -1.246142 7.079335 3.480129 16 6 0 -1.420547 7.885672 5.816486 17 6 0 -2.169515 7.368993 8.064571 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813725 4.524086 11.323215 20 6 0 0.071477 6.388578 8.713489 21 6 0 -0.191077 6.311942 10.084730 22 6 0 0.701811 5.700173 10.942719 23 6 0 1.886972 5.155135 10.439308 24 6 0 2.163001 5.231923 9.071961 25 6 0 1.260688 5.843362 8.221582 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216688 9.193189 1.984998 28 6 0 1.305860 9.653684 0.684410 29 6 0 0.399076 10.549148 0.148836 30 6 0 -0.633363 11.001706 0.958261 31 6 0 -0.719153 10.539124 2.255746 32 1 0 4.028217 12.281031 5.043819 33 1 0 0.073647 12.798908 3.895199 34 1 0 1.028590 7.882512 5.322463 35 1 0 -2.084133 8.959731 4.117383 36 1 0 -2.727626 7.220846 8.972576 37 1 0 -1.093683 6.747402 10.489818 38 1 0 0.493870 5.647029 12.001422 39 1 0 3.079499 4.811014 8.684763 40 1 0 1.467177 5.898167 7.163159 41 1 0 1.944550 8.498195 2.371679 42 1 0 0.505966 10.884645 -0.871748 43 1 0 -1.366769 11.708210 0.598877 44 1 0 -0.910043 10.827568 5.197710 45 1 0 0.190144 9.913114 6.237514 46 1 0 -0.388031 6.452610 3.714420 47 1 0 -2.155323 6.497331 3.620379 48 1 0 -1.183273 7.378035 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831695 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655288 4.216188 4.777814 0.000000 5 N 5.378473 3.429580 5.616912 3.004804 0.000000 6 N 6.182131 4.704831 5.771490 3.121704 1.348271 7 N 7.489367 4.542709 5.744250 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514169 9 N 9.329669 12.577353 13.255325 9.032114 10.426952 10 C 7.350273 5.172884 5.813046 4.229627 2.074951 11 C 6.307663 3.321072 5.597261 4.117208 1.344296 12 C 3.965857 2.911060 5.887554 2.415683 1.440250 13 C 3.993451 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753673 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199996 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481900 5.006197 5.942448 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173561 11.465555 12.345009 8.002622 9.420399 20 C 3.976234 7.543408 9.508924 4.793167 6.229238 21 C 4.690851 8.614036 10.868152 6.119352 7.228532 22 C 6.061819 9.833717 11.685750 6.999565 8.167456 23 C 6.750438 10.111312 11.288065 6.793364 8.237085 24 C 6.282529 9.221243 9.986528 5.628533 7.375750 25 C 4.970175 7.911057 9.025903 4.496437 6.326389 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820064 2.344410 3.600930 4.776706 4.389517 31 C 5.518325 1.357313 4.053500 3.666056 3.355975 32 H 8.263911 6.222675 6.220176 4.910163 3.112923 33 H 6.232710 2.673547 5.807757 4.648890 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119547 10.555264 6.063916 6.844157 37 H 4.413464 8.615017 11.380569 6.625222 7.451160 38 H 6.757562 10.685126 12.732599 8.021496 9.012807 39 H 7.105236 9.670383 9.842972 5.803577 7.712324 40 H 4.909904 7.309867 8.015195 3.633639 5.815951 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902529 43 H 7.251848 2.556108 4.497887 5.740971 5.045334 44 H 3.700238 2.319600 6.396022 3.345315 2.052662 45 H 3.617052 3.891644 6.706848 2.577473 2.053653 46 H 4.227974 4.804097 5.416704 2.555039 5.203606 47 H 3.541495 4.577848 6.407299 3.897239 5.934151 48 H 4.647010 3.727067 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827758 6.675347 0.000000 9 N 9.780745 11.995462 7.608464 0.000000 10 C 1.318584 1.356256 6.129822 10.830582 0.000000 11 C 2.202501 1.316399 5.756762 11.720917 2.080831 12 C 2.435731 3.585620 3.288206 9.919165 3.463119 13 C 3.210721 4.413599 2.959804 9.975281 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699121 6.886752 3.135671 10.288734 6.730880 16 C 4.957209 6.459516 1.300712 8.866631 6.176399 17 C 6.431968 8.090114 2.300827 7.744173 7.689379 18 C 5.708345 7.603127 1.376160 6.844832 7.014877 19 C 8.852859 11.076959 6.466733 1.158931 9.957773 20 C 6.183377 8.269085 2.455417 5.378752 7.478786 21 C 7.159086 9.206784 3.726278 4.819549 8.411633 22 C 7.906223 10.033728 4.865293 3.500815 9.112306 23 C 7.796995 10.015886 5.071485 2.586650 8.973877 24 C 6.909260 9.160076 4.230314 3.503488 8.102904 25 C 6.047904 8.252689 2.851616 4.822717 7.313909 26 C 3.660003 4.168026 4.416992 11.331578 4.287127 27 C 4.040335 4.525596 5.179528 11.554461 4.492805 28 C 5.013255 4.953491 6.521648 12.881405 5.162889 29 C 5.607307 5.082419 7.185223 13.935876 5.627308 30 C 5.335901 4.756025 6.661273 13.759922 5.457765 31 C 4.413713 4.287567 5.338179 12.519249 4.809551 32 H 2.093536 2.144024 6.855700 10.843405 1.077154 33 H 3.225135 2.145373 6.092402 12.481150 3.138843 34 H 3.450927 5.364176 1.995169 8.158928 4.689762 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317993 8.950353 3.339809 7.701485 8.554841 37 H 7.529181 9.441302 4.069142 5.620881 8.761831 38 H 8.758748 10.837840 5.823077 3.479429 9.931195 39 H 7.113721 9.371581 4.865501 3.484929 8.241075 40 H 5.540710 7.723155 2.495551 5.635666 6.799036 41 H 3.976280 4.878668 4.934907 10.782837 4.541102 42 H 6.520381 5.769583 8.253938 14.945235 6.396451 43 H 6.091404 5.237909 7.413479 14.645933 6.122040 44 H 3.279006 3.905811 3.767044 10.645533 4.105402 45 H 2.599798 4.192899 2.687511 8.939233 3.800785 46 H 5.620790 7.057153 2.928853 9.535631 6.701920 47 H 6.657601 7.844540 3.443116 10.479376 7.722725 48 H 5.898794 6.796931 4.135819 11.232194 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059652 4.642839 4.775283 3.903996 4.685470 18 C 6.701336 4.261540 4.243361 3.657516 4.328800 19 C 10.728964 8.843279 8.894503 8.885686 9.193793 20 C 7.539322 5.241578 5.256564 4.914257 5.440710 21 C 8.503642 6.289272 6.503722 6.129132 6.732222 22 C 9.460530 7.365755 7.566241 7.320389 7.834977 23 C 9.560164 7.552839 7.595945 7.511335 7.870777 24 C 8.713998 6.707554 6.562455 6.562979 6.804688 25 C 7.670134 5.508640 5.308892 5.204921 5.503927 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577775 29 C 4.598194 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929077 5.585224 5.825833 4.937391 5.690501 37 H 8.659654 6.449507 6.798070 6.300352 7.019200 38 H 10.274805 8.229383 8.528041 8.252161 8.814283 39 H 9.033038 7.165518 6.900340 7.033039 7.137554 40 H 7.147218 5.020182 4.586382 4.572745 4.724613 41 H 4.480700 3.884816 2.719074 3.784435 3.663652 42 H 5.421535 6.151421 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541548 10.561882 7.379020 28 C 6.074319 8.471412 7.885296 11.906746 8.755040 29 C 6.521303 8.908979 8.511967 12.922796 9.527379 30 C 5.825090 8.127485 7.909772 12.699380 9.051039 31 C 4.495735 6.774639 6.558647 11.440320 7.717161 32 H 7.043097 8.465514 7.693712 10.053656 7.990198 33 H 5.483051 7.204125 7.028730 11.452342 8.019243 34 H 2.498467 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832548 6.940997 42 H 7.578770 9.968742 9.584199 13.946311 10.596234 43 H 6.468240 8.672358 8.596874 13.568331 9.808871 44 H 3.049303 4.665502 4.602089 9.545793 5.747062 45 H 2.623378 3.921566 3.446826 7.860608 4.308931 46 H 2.745622 4.789286 4.146998 8.477276 5.020552 47 H 2.700050 4.528889 4.396532 9.376503 5.559697 48 H 3.427316 5.715032 5.377690 10.154619 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012210 9.055106 9.015261 7.911948 6.700140 27 C 8.711432 9.628449 9.393110 8.173872 7.079425 28 C 10.088314 11.010360 10.757912 9.520382 8.445683 29 C 10.817772 11.836897 11.713370 10.535962 9.383818 30 C 10.270440 11.383248 11.420365 10.341285 9.107787 31 C 8.912964 10.044805 10.136564 9.106810 7.846092 32 H 8.879372 9.442971 9.191008 8.330359 7.694217 33 H 8.970012 10.022683 10.224519 9.403379 8.276853 34 H 5.160762 6.037935 5.861527 4.729825 3.552027 35 H 6.797328 8.060484 8.379222 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296491 9.101432 8.733041 7.457214 6.460432 42 H 11.892851 12.903439 12.754389 11.557525 10.424625 43 H 10.976492 12.139629 12.262288 11.233643 9.970236 44 H 6.692590 7.867235 8.214265 7.467575 6.220787 45 H 5.283450 6.336374 6.570591 5.817199 4.652470 46 H 6.374907 7.348621 7.216869 6.058143 4.837765 47 H 6.758732 7.900338 8.039865 7.068871 5.767831 48 H 7.786847 8.873847 8.856187 7.736200 6.466017 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176470 5.772228 6.334898 6.329201 33 H 3.348091 4.237525 4.660466 4.382073 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031681 36 H 7.235675 8.262808 9.533174 9.935404 9.105497 37 H 8.309251 9.146127 10.504775 11.118341 10.448041 38 H 10.029828 10.650186 12.032762 12.826674 12.324554 39 H 8.139294 8.219512 9.518556 10.628872 10.573971 40 H 5.883782 6.142741 7.490269 8.483702 8.304164 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721980 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915555 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774523 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331263 5.207682 0.000000 35 H 2.797025 7.017844 4.409611 3.507372 0.000000 36 H 7.756336 9.310318 8.046221 5.279232 5.197182 37 H 9.072892 9.301280 9.026205 5.700357 6.817867 38 H 10.971884 10.242550 10.818356 7.063413 8.931862 39 H 9.411338 8.364072 9.786804 4.994536 8.045863 40 H 7.099383 7.196630 7.761554 2.741924 5.591218 41 H 3.357700 5.078567 4.931281 3.150425 4.414837 42 H 3.376614 7.024961 5.155103 6.903202 5.941830 43 H 2.128704 7.013666 3.759011 6.533450 4.522017 44 H 2.962227 5.150014 2.559368 3.528061 2.456503 45 H 4.131972 4.665055 3.718578 2.379844 3.252112 46 H 4.351663 7.432431 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866927 2.513065 48 H 3.200020 7.615999 5.753004 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279461 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843094 10.147196 7.398544 5.472323 42 H 10.990462 12.196755 13.897888 11.612019 9.505189 43 H 9.597250 11.068645 13.046759 11.520511 9.212907 44 H 5.528261 6.684900 8.665995 8.017164 5.814909 45 H 4.821022 5.454542 7.177351 6.353647 4.313634 46 H 5.806213 6.818421 8.372641 6.278767 3.955124 47 H 5.431116 6.955487 8.830805 7.476297 5.102234 48 H 6.719069 8.079677 9.865097 7.988541 5.618511 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187557 4.648969 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107477 4.707067 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246189532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847918774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000002 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 0.000001178 -0.000000278 2 9 0.000001222 0.000001534 0.000000535 3 9 0.000000553 0.000000455 0.000000238 4 8 -0.000000072 -0.000000153 -0.000000009 5 7 0.000001157 -0.000000221 0.000000676 6 7 0.000001234 -0.000000918 0.000000701 7 7 0.000002025 -0.000000531 0.000001150 8 7 -0.000000621 0.000000103 -0.000000364 9 7 -0.000002315 -0.000003139 -0.000000930 10 6 0.000001704 -0.000001025 0.000000995 11 6 0.000001828 -0.000000021 0.000001010 12 6 0.000000781 0.000000135 0.000000429 13 6 0.000000343 0.000000521 0.000000136 14 6 -0.000000037 0.000000974 -0.000000084 15 6 -0.000000564 0.000001184 -0.000000431 16 6 -0.000000349 0.000000730 -0.000000245 17 6 -0.000000585 0.000000516 -0.000000385 18 6 -0.000000816 -0.000000016 -0.000000365 19 6 -0.000002278 -0.000002377 -0.000001106 20 6 -0.000001102 -0.000000646 -0.000000610 21 6 -0.000001103 -0.000000859 -0.000000410 22 6 -0.000001257 -0.000001534 -0.000000711 23 6 -0.000001739 -0.000001932 -0.000000695 24 6 -0.000001737 -0.000001807 -0.000000550 25 6 -0.000001257 -0.000001234 -0.000000602 26 6 0.000000582 0.000000733 0.000000258 27 6 0.000000408 0.000000473 0.000000227 28 6 0.000000659 0.000000774 0.000000291 29 6 0.000001158 0.000001248 0.000000511 30 6 0.000001326 0.000001516 0.000000585 31 6 0.000001145 0.000001188 0.000000425 32 1 0.000001732 -0.000001576 0.000001067 33 1 0.000002052 0.000000483 0.000001059 34 1 -0.000000266 -0.000000284 -0.000000136 35 1 0.000000256 0.000001413 0.000000012 36 1 -0.000000746 0.000000531 -0.000000420 37 1 -0.000001029 -0.000000500 -0.000000492 38 1 -0.000001568 -0.000001604 -0.000000768 39 1 -0.000001899 -0.000002062 -0.000000808 40 1 -0.000001302 -0.000000969 -0.000000621 41 1 0.000000127 0.000000017 0.000000063 42 1 0.000001331 0.000001463 0.000000599 43 1 0.000001640 0.000001966 0.000000702 44 1 0.000001109 0.000000612 0.000000524 45 1 0.000000609 -0.000000102 0.000000300 46 1 -0.000000883 0.000000764 -0.000000539 47 1 -0.000000849 0.000001577 -0.000000599 48 1 -0.000000395 0.000001423 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000100 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 Trust test= 0.00D+00 RLast= 6.57D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.97207484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01261 0.98739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 -0.00000 0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 -0.00000 0.00000 -0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 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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 0.000002 0.000004 YES Predicted change in Energy=-5.710515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090835 6.694008 2 9 0 -1.723566 11.016853 3.033709 3 9 0 2.311076 9.211220 -0.086314 4 8 0 1.182466 8.320945 4.470128 5 7 0 1.081540 11.278817 4.989411 6 7 0 2.355164 11.067790 5.378236 7 7 0 2.183465 13.004699 4.225257 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564427 4.011036 12.041787 10 6 0 2.971856 12.129512 4.897505 11 6 0 1.001233 12.430684 4.301018 12 6 0 0.044785 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252295 8.309448 4.388236 15 6 0 -1.246141 7.079334 3.480129 16 6 0 -1.420546 7.885672 5.816486 17 6 0 -2.169514 7.368994 8.064572 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813724 4.524084 11.323215 20 6 0 0.071477 6.388578 8.713489 21 6 0 -0.191075 6.311945 10.084730 22 6 0 0.701812 5.700175 10.942719 23 6 0 1.886972 5.155134 10.439307 24 6 0 2.162999 5.231919 9.071961 25 6 0 1.260686 5.843358 8.221582 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216689 9.193189 1.984999 28 6 0 1.305860 9.653685 0.684411 29 6 0 0.399077 10.549148 0.148836 30 6 0 -0.633363 11.001706 0.958261 31 6 0 -0.719153 10.539124 2.255745 32 1 0 4.028215 12.281033 5.043820 33 1 0 0.073646 12.798908 3.895198 34 1 0 1.028590 7.882512 5.322464 35 1 0 -2.084132 8.959730 4.117383 36 1 0 -2.727625 7.220848 8.972577 37 1 0 -1.093680 6.747408 10.489818 38 1 0 0.493873 5.647034 12.001423 39 1 0 3.079496 4.811007 8.684762 40 1 0 1.467174 5.898161 7.163158 41 1 0 1.944551 8.498195 2.371679 42 1 0 0.505967 10.884645 -0.871748 43 1 0 -1.366769 11.708209 0.598876 44 1 0 -0.910044 10.827568 5.197709 45 1 0 0.190144 9.913115 6.237514 46 1 0 -0.388029 6.452609 3.714420 47 1 0 -2.155322 6.497330 3.620379 48 1 0 -1.183272 7.378034 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378471 3.429579 5.616912 3.004804 0.000000 6 N 6.182130 4.704831 5.771490 3.121704 1.348271 7 N 7.489366 4.542709 5.744250 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329669 12.577353 13.255325 9.032114 10.426954 10 C 7.350271 5.172884 5.813046 4.229628 2.074951 11 C 6.307662 3.321072 5.597261 4.117208 1.344296 12 C 3.965855 2.911060 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481899 5.006197 5.942447 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173561 11.465555 12.345009 8.002622 9.420400 20 C 3.976234 7.543408 9.508924 4.793167 6.229239 21 C 4.690851 8.614035 10.868151 6.119351 7.228530 22 C 6.061819 9.833716 11.685750 6.999565 8.167455 23 C 6.750438 10.111312 11.288065 6.793364 8.237086 24 C 6.282529 9.221244 9.986529 5.628534 7.375753 25 C 4.970175 7.911058 9.025904 4.496439 6.326392 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344410 3.600930 4.776706 4.389517 31 C 5.518324 1.357313 4.053500 3.666056 3.355975 32 H 8.263910 6.222675 6.220176 4.910164 3.112923 33 H 6.232708 2.673547 5.807757 4.648890 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119546 10.555264 6.063916 6.844155 37 H 4.413465 8.615015 11.380567 6.625220 7.451156 38 H 6.757562 10.685125 12.732597 8.021494 9.012804 39 H 7.105235 9.670385 9.842973 5.803579 7.712329 40 H 4.909904 7.309869 8.015197 3.633642 5.815956 41 H 6.505840 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902529 43 H 7.251848 2.556108 4.497887 5.740971 5.045334 44 H 3.700237 2.319600 6.396022 3.345315 2.052662 45 H 3.617051 3.891644 6.706848 2.577473 2.053653 46 H 4.227975 4.804097 5.416704 2.555039 5.203606 47 H 3.541497 4.577848 6.407299 3.897239 5.934151 48 H 4.647011 3.727067 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675348 0.000000 9 N 9.780747 11.995464 7.608464 0.000000 10 C 1.318584 1.356256 6.129823 10.830584 0.000000 11 C 2.202501 1.316399 5.756762 11.720919 2.080831 12 C 2.435731 3.585620 3.288207 9.919166 3.463119 13 C 3.210721 4.413599 2.959804 9.975282 4.228165 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699121 6.886752 3.135671 10.288733 6.730880 16 C 4.957209 6.459516 1.300712 8.866631 6.176399 17 C 6.431967 8.090113 2.300827 7.744172 7.689377 18 C 5.708345 7.603127 1.376160 6.844832 7.014877 19 C 8.852861 11.076961 6.466733 1.158931 9.957775 20 C 6.183378 8.269085 2.455417 5.378752 7.478787 21 C 7.159084 9.206782 3.726278 4.819549 8.411631 22 C 7.906222 10.033726 4.865293 3.500815 9.112304 23 C 7.796997 10.015888 5.071485 2.586650 8.973879 24 C 6.909264 9.160080 4.230314 3.503488 8.102908 25 C 6.047908 8.252693 2.851616 4.822717 7.313913 26 C 3.660003 4.168026 4.416992 11.331578 4.287127 27 C 4.040336 4.525596 5.179528 11.554462 4.492805 28 C 5.013255 4.953491 6.521648 12.881406 5.162889 29 C 5.607307 5.082419 7.185223 13.935876 5.627309 30 C 5.335901 4.756024 6.661273 13.759922 5.457765 31 C 4.413713 4.287567 5.338179 12.519249 4.809551 32 H 2.093536 2.144024 6.855700 10.843408 1.077154 33 H 3.225135 2.145373 6.092403 12.481152 3.138843 34 H 3.450928 5.364177 1.995169 8.158928 4.689763 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317991 8.950351 3.339809 7.701485 8.554840 37 H 7.529177 9.441298 4.069142 5.620881 8.761826 38 H 8.758745 10.837837 5.823077 3.479429 9.931192 39 H 7.113727 9.371587 4.865501 3.484929 8.241081 40 H 5.540716 7.723161 2.495552 5.635666 6.799043 41 H 3.976280 4.878668 4.934907 10.782837 4.541102 42 H 6.520381 5.769583 8.253938 14.945236 6.396451 43 H 6.091404 5.237909 7.413480 14.645934 6.122040 44 H 3.279006 3.905811 3.767044 10.645534 4.105402 45 H 2.599798 4.192899 2.687512 8.939234 3.800785 46 H 5.620790 7.057153 2.928852 9.535630 6.701921 47 H 6.657601 7.844540 3.443116 10.479375 7.722725 48 H 5.898794 6.796930 4.135819 11.232193 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059651 4.642838 4.775283 3.903996 4.685471 18 C 6.701336 4.261540 4.243361 3.657516 4.328800 19 C 10.728965 8.843280 8.894503 8.885686 9.193792 20 C 7.539323 5.241578 5.256564 4.914257 5.440710 21 C 8.503640 6.289270 6.503721 6.129131 6.732222 22 C 9.460529 7.365754 7.566240 7.320388 7.834977 23 C 9.560166 7.552840 7.595946 7.511335 7.870776 24 C 8.714001 6.707557 6.562456 6.562979 6.804687 25 C 7.670137 5.508642 5.308893 5.204921 5.503925 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577776 29 C 4.598194 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929075 5.585222 5.825832 4.937391 5.690502 37 H 8.659650 6.449504 6.798068 6.300352 7.019200 38 H 10.274802 8.229381 8.528040 8.252161 8.814283 39 H 9.033044 7.165522 6.900342 7.033039 7.137552 40 H 7.147224 5.020186 4.586384 4.572746 4.724611 41 H 4.480700 3.884816 2.719074 3.784435 3.663652 42 H 5.421535 6.151421 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453682 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541548 10.561882 7.379020 28 C 6.074319 8.471411 7.885296 11.906746 8.755040 29 C 6.521302 8.908979 8.511967 12.922796 9.527379 30 C 5.825090 8.127484 7.909772 12.699380 9.051039 31 C 4.495735 6.774639 6.558647 11.440320 7.717161 32 H 7.043097 8.465513 7.693712 10.053658 7.990198 33 H 5.483051 7.204124 7.028730 11.452343 8.019243 34 H 2.498467 4.243905 3.233196 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665088 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832548 6.940997 42 H 7.578770 9.968741 9.584199 13.946311 10.596234 43 H 6.468240 8.672358 8.596874 13.568331 9.808871 44 H 3.049303 4.665501 4.602089 9.545794 5.747062 45 H 2.623378 3.921565 3.446826 7.860609 4.308931 46 H 2.745622 4.789286 4.146997 8.477275 5.020551 47 H 2.700051 4.528890 4.396532 9.376502 5.559697 48 H 3.427316 5.715033 5.377690 10.154618 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015262 7.911949 6.700141 27 C 8.711431 9.628448 9.393110 8.173873 7.079426 28 C 10.088313 11.010359 10.757912 9.520383 8.445684 29 C 10.817771 11.836896 11.713370 10.535963 9.383819 30 C 10.270439 11.383248 11.420365 10.341286 9.107788 31 C 8.912963 10.044804 10.136564 9.106812 7.846094 32 H 8.879370 9.442969 9.191009 8.330364 7.694222 33 H 8.970010 10.022682 10.224520 9.403382 8.276855 34 H 5.160761 6.037935 5.861528 4.729827 3.552028 35 H 6.797328 8.060484 8.379222 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296490 9.101431 8.733041 7.457215 6.460433 42 H 11.892850 12.903438 12.754389 11.557526 10.424626 43 H 10.976491 12.139629 12.262288 11.233644 9.970237 44 H 6.692589 7.867234 8.214266 7.467577 6.220789 45 H 5.283448 6.336373 6.570592 5.817202 4.652473 46 H 6.374906 7.348620 7.216868 6.058141 4.837763 47 H 6.758733 7.900338 8.039864 7.068869 5.767829 48 H 7.786847 8.873847 8.856186 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176470 5.772228 6.334898 6.329201 33 H 3.348091 4.237525 4.660466 4.382072 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235675 8.262808 9.533174 9.935404 9.105497 37 H 8.309249 9.146125 10.504773 11.118340 10.448040 38 H 10.029827 10.650185 12.032761 12.826673 12.324553 39 H 8.139296 8.219514 9.518558 10.628874 10.573973 40 H 5.883784 6.142743 7.490270 8.483704 8.304166 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721981 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774523 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331264 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756335 9.310316 8.046219 5.279231 5.197182 37 H 9.072890 9.301275 9.026202 5.700355 6.817866 38 H 10.971883 10.242547 10.818354 7.063412 8.931862 39 H 9.411340 8.364079 9.786809 4.994538 8.045863 40 H 7.099385 7.196637 7.761559 2.741927 5.591219 41 H 3.357700 5.078568 4.931281 3.150425 4.414837 42 H 3.376614 7.024961 5.155103 6.903202 5.941830 43 H 2.128704 7.013666 3.759011 6.533450 4.522016 44 H 2.962227 5.150014 2.559368 3.528062 2.456504 45 H 4.131972 4.665055 3.718578 2.379844 3.252112 46 H 4.351664 7.432431 6.365637 2.576283 3.053653 47 H 4.501212 8.585659 6.689822 3.866926 2.513065 48 H 3.200020 7.615999 5.753004 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843093 10.147194 7.398545 5.472325 42 H 10.990462 12.196753 13.897886 11.612020 9.505191 43 H 9.597249 11.068643 13.046758 11.520513 9.212908 44 H 5.528260 6.684897 8.665993 8.017168 5.814912 45 H 4.821021 5.454539 7.177349 6.353651 4.313638 46 H 5.806213 6.818421 8.372641 6.278765 3.955121 47 H 5.431117 6.955488 8.830806 7.476295 5.102231 48 H 6.719069 8.079678 9.865096 7.988539 5.618510 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187558 4.648969 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107478 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246206071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847935310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 526 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 0.000001150 -0.000000266 2 9 0.000001245 0.000001535 0.000000524 3 9 0.000000546 0.000000446 0.000000236 4 8 -0.000000069 -0.000000160 -0.000000015 5 7 0.000001218 -0.000000213 0.000000692 6 7 0.000001163 -0.000000912 0.000000714 7 7 0.000002080 -0.000000547 0.000001159 8 7 -0.000000586 0.000000156 -0.000000385 9 7 -0.000002280 -0.000003095 -0.000000927 10 6 0.000001696 -0.000001047 0.000000975 11 6 0.000001826 -0.000000019 0.000001003 12 6 0.000000800 0.000000177 0.000000426 13 6 0.000000326 0.000000467 0.000000126 14 6 -0.000000046 0.000000988 -0.000000083 15 6 -0.000000577 0.000001198 -0.000000424 16 6 -0.000000340 0.000000728 -0.000000237 17 6 -0.000000653 0.000000507 -0.000000400 18 6 -0.000000808 -0.000000028 -0.000000371 19 6 -0.000002350 -0.000002369 -0.000001151 20 6 -0.000001096 -0.000000670 -0.000000573 21 6 -0.000001180 -0.000000963 -0.000000431 22 6 -0.000001293 -0.000001642 -0.000000745 23 6 -0.000001685 -0.000001959 -0.000000679 24 6 -0.000001669 -0.000001702 -0.000000483 25 6 -0.000001208 -0.000001130 -0.000000601 26 6 0.000000599 0.000000731 0.000000251 27 6 0.000000412 0.000000458 0.000000220 28 6 0.000000689 0.000000745 0.000000310 29 6 0.000001144 0.000001264 0.000000502 30 6 0.000001320 0.000001534 0.000000587 31 6 0.000001097 0.000001219 0.000000446 32 1 0.000001727 -0.000001583 0.000001068 33 1 0.000002037 0.000000494 0.000001047 34 1 -0.000000273 -0.000000282 -0.000000129 35 1 0.000000265 0.000001417 0.000000014 36 1 -0.000000743 0.000000526 -0.000000424 37 1 -0.000001056 -0.000000573 -0.000000503 38 1 -0.000001603 -0.000001663 -0.000000770 39 1 -0.000001869 -0.000001991 -0.000000803 40 1 -0.000001272 -0.000000908 -0.000000615 41 1 0.000000120 0.000000016 0.000000059 42 1 0.000001334 0.000001466 0.000000589 43 1 0.000001649 0.000001965 0.000000704 44 1 0.000001093 0.000000622 0.000000517 45 1 0.000000603 -0.000000113 0.000000319 46 1 -0.000000877 0.000000756 -0.000000541 47 1 -0.000000845 0.000001582 -0.000000599 48 1 -0.000000397 0.000001426 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000049 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.36D-12 DEPred=-5.71D-12 R= 2.39D-01 Trust test= 2.39D-01 RLast= 5.60D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.44497220D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73238 0.26762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 -0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 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-0.00000 0.00058 D98 -3.13372 -0.00000 -0.00000 0.00000 0.00000 -3.13372 D99 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13424 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 -0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 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=-4.490691D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900807 8.090826 6.694004 2 9 0 -1.723562 11.016856 3.033715 3 9 0 2.311073 9.211222 -0.086317 4 8 0 1.182467 8.320940 4.470124 5 7 0 1.081543 11.278814 4.989411 6 7 0 2.355169 11.067785 5.378226 7 7 0 2.183463 13.004700 4.225259 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564426 4.011046 12.041794 10 6 0 2.971858 12.129509 4.897497 11 6 0 1.001231 12.430685 4.301025 12 6 0 0.044789 10.309812 5.235370 13 6 0 0.064246 9.133168 4.230339 14 6 0 -1.252294 8.309446 4.388235 15 6 0 -1.246142 7.079335 3.480126 16 6 0 -1.420547 7.885669 5.816484 17 6 0 -2.169516 7.368986 8.064568 18 6 0 -0.874062 7.026970 7.792588 19 6 0 2.813723 4.524092 11.323220 20 6 0 0.071477 6.388578 8.713489 21 6 0 -0.191076 6.311948 10.084730 22 6 0 0.701812 5.700181 10.942721 23 6 0 1.886971 5.155138 10.439311 24 6 0 2.162999 5.231920 9.071964 25 6 0 1.260686 5.843357 8.221583 26 6 0 0.183185 9.635528 2.803988 27 6 0 1.216688 9.193189 1.984997 28 6 0 1.305858 9.653687 0.684410 29 6 0 0.399076 10.549153 0.148838 30 6 0 -0.633362 11.001711 0.958265 31 6 0 -0.719151 10.539127 2.255749 32 1 0 4.028218 12.281029 5.043806 33 1 0 0.073642 12.798911 3.895213 34 1 0 1.028592 7.882508 5.322461 35 1 0 -2.084131 8.959730 4.117383 36 1 0 -2.727629 7.220837 8.972572 37 1 0 -1.093681 6.747412 10.489817 38 1 0 0.493872 5.647042 12.001424 39 1 0 3.079496 4.811007 8.684767 40 1 0 1.467173 5.898157 7.163160 41 1 0 1.944549 8.498193 2.371675 42 1 0 0.505965 10.884652 -0.871746 43 1 0 -1.366767 11.708216 0.598883 44 1 0 -0.910040 10.827563 5.197715 45 1 0 0.190151 9.913109 6.237515 46 1 0 -0.388031 6.452608 3.714416 47 1 0 -2.155324 6.497331 3.620375 48 1 0 -1.183273 7.378036 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831695 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655289 4.216188 4.777815 0.000000 5 N 5.378477 3.429575 5.616912 3.004806 0.000000 6 N 6.182139 4.704825 5.771482 3.121704 1.348271 7 N 7.489370 4.542702 5.744253 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810610 4.514168 9 N 9.329668 12.577348 13.255331 9.032115 10.426948 10 C 7.350279 5.172877 5.813041 4.229630 2.074952 11 C 6.307664 3.321067 5.597267 4.117213 1.344296 12 C 3.965860 2.911059 5.887554 2.415683 1.440250 13 C 3.993452 2.859449 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753671 3.991402 5.469757 2.901693 5.033059 16 C 1.733004 4.199994 7.108103 2.962739 4.296269 17 C 1.712975 6.230194 9.481901 5.006199 5.942451 18 C 2.538971 6.267992 8.774577 4.116119 5.455306 19 C 8.173560 11.465550 12.345014 8.002623 9.420395 20 C 3.976234 7.543405 9.508927 4.793169 6.229237 21 C 4.690850 8.614029 10.868153 6.119352 7.228526 22 C 6.061818 9.833710 11.685753 6.999565 8.167450 23 C 6.750437 10.111308 11.288070 6.793365 8.237082 24 C 6.282529 9.221242 9.986535 5.628536 7.375751 25 C 4.970175 7.911056 9.025909 4.496441 6.326391 26 C 5.198975 2.365698 3.614112 2.345787 2.878109 27 C 6.351671 3.615334 2.342722 2.633980 3.659863 28 C 7.500253 4.068766 1.341734 4.015355 4.606994 29 C 7.731223 3.612043 2.345440 4.924648 4.942602 30 C 6.820063 2.344410 3.600930 4.776706 4.389513 31 C 5.518325 1.357313 4.053500 3.666055 3.355972 32 H 8.263919 6.222667 6.220166 4.910165 3.112923 33 H 6.232707 2.673544 5.807770 4.648896 2.126930 34 H 4.167098 4.757820 5.715340 0.970761 3.413007 35 H 2.839178 2.352895 6.087048 3.347109 4.019959 36 H 2.445147 7.119546 10.555265 6.063919 6.844161 37 H 4.413464 8.615008 11.380568 6.625220 7.451152 38 H 6.757561 10.685118 12.732600 8.021495 9.012799 39 H 7.105235 9.670383 9.842981 5.803581 7.712327 40 H 4.909904 7.309869 8.015203 3.633645 5.815957 41 H 6.505840 4.498556 2.585435 2.239571 3.915249 42 H 8.755120 4.498988 2.583733 5.963711 5.902526 43 H 7.251847 2.556108 4.497887 5.740971 5.045329 44 H 3.700239 2.319601 6.396024 3.345315 2.052661 45 H 3.617060 3.891644 6.706848 2.577472 2.053653 46 H 4.227972 4.804098 5.416705 2.555039 5.203607 47 H 3.541491 4.577849 6.407299 3.897239 5.934151 48 H 4.647008 3.727069 4.682894 3.259811 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675347 0.000000 9 N 9.780746 11.995461 7.608464 0.000000 10 C 1.318584 1.356256 6.129824 10.830584 0.000000 11 C 2.202501 1.316399 5.756760 11.720912 2.080831 12 C 2.435732 3.585620 3.288203 9.919158 3.463119 13 C 3.210719 4.413600 2.959803 9.975280 4.228164 14 C 4.647828 5.820343 2.465272 10.012692 5.718015 15 C 5.699120 6.886753 3.135673 10.288738 6.730879 16 C 4.957213 6.459516 1.300712 8.866631 6.176401 17 C 6.431976 8.090117 2.300827 7.744171 7.689386 18 C 5.708350 7.603128 1.376160 6.844832 7.014882 19 C 8.852860 11.076957 6.466733 1.158931 9.957776 20 C 6.183381 8.269085 2.455417 5.378752 7.478790 21 C 7.159087 9.206778 3.726278 4.819548 8.411633 22 C 7.906223 10.033722 4.865293 3.500814 9.112305 23 C 7.796998 10.015885 5.071485 2.586649 8.973880 24 C 6.909265 9.160080 4.230315 3.503487 8.102911 25 C 6.047910 8.252694 2.851617 4.822716 7.313916 26 C 3.659997 4.168026 4.416992 11.331578 4.287123 27 C 4.040329 4.525598 5.179529 11.554464 4.492801 28 C 5.013247 4.953492 6.521648 12.881409 5.162882 29 C 5.607298 5.082416 7.185223 13.935878 5.627299 30 C 5.335892 4.756019 6.661272 13.759921 5.457755 31 C 4.413705 4.287562 5.338178 12.519247 4.809543 32 H 2.093536 2.144024 6.855703 10.843411 1.077154 33 H 3.225135 2.145373 6.092399 12.481143 3.138842 34 H 3.450928 5.364180 1.995170 8.158928 4.689765 35 H 5.073560 5.880967 3.315367 10.917507 6.018231 36 H 7.318003 8.950356 3.339809 7.701483 8.554850 37 H 7.529180 9.441293 4.069141 5.620880 8.761828 38 H 8.758746 10.837832 5.823076 3.479428 9.931192 39 H 7.113728 9.371589 4.865503 3.484928 8.241084 40 H 5.540719 7.723165 2.495554 5.635666 6.799048 41 H 3.976275 4.878673 4.934908 10.782842 4.541101 42 H 6.520371 5.769580 8.253938 14.945238 6.396441 43 H 6.091395 5.237901 7.413478 14.645931 6.122029 44 H 3.279006 3.905810 3.767038 10.645523 4.105402 45 H 2.599799 4.192899 2.687508 8.939224 3.800786 46 H 5.620789 7.057156 2.928855 9.535637 6.701921 47 H 6.657600 7.844540 3.443119 10.479382 7.722724 48 H 5.898790 6.796930 4.135821 11.232199 6.775257 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891603 2.505337 1.499263 2.477733 17 C 7.059652 4.642840 4.775284 3.903996 4.685470 18 C 6.701334 4.261538 4.243361 3.657516 4.328801 19 C 10.728959 8.843273 8.894502 8.885686 9.193796 20 C 7.539319 5.241574 5.256563 4.914257 5.440713 21 C 8.503634 6.289264 6.503720 6.129131 6.732225 22 C 9.460521 7.365747 7.566238 7.320388 7.834980 23 C 9.560160 7.552834 7.595944 7.511336 7.870781 24 C 8.713999 6.707552 6.562456 6.562980 6.804692 25 C 7.670136 5.508638 5.308894 5.204923 5.503930 26 C 3.274633 2.526941 1.516902 2.515737 3.005705 27 C 3.986450 3.631132 2.524537 3.557025 3.573419 28 C 4.569948 4.767812 3.792909 4.697813 4.577775 29 C 4.598196 5.104470 4.333103 5.071075 5.083686 30 C 3.985963 4.385458 3.832046 4.404096 4.703224 31 C 3.274273 3.084531 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126777 6.639809 7.571103 33 H 1.077356 2.827095 3.681042 4.707066 5.884529 34 H 4.661544 2.620545 1.920115 2.501499 3.035408 35 H 4.647656 2.757701 2.158324 1.090038 2.155043 36 H 7.929077 5.585226 5.825834 4.937391 5.690500 37 H 8.659642 6.449498 6.798065 6.300350 7.019201 38 H 10.274793 8.229374 8.528037 8.252160 8.814286 39 H 9.033043 7.165517 6.900343 7.033041 7.137558 40 H 7.147226 5.020184 4.586386 4.572748 4.724616 41 H 4.480707 3.884817 2.719075 3.784435 3.663651 42 H 5.421537 6.151421 5.412401 6.114782 6.040621 43 H 4.453676 5.044307 4.676125 5.091555 5.453683 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157061 2.841165 4.206710 46 H 6.165352 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812255 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219824 0.000000 21 C 4.712338 3.018711 2.496326 3.709326 1.398252 22 C 5.963143 4.394679 3.763919 2.447066 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521081 4.934834 3.752698 2.447982 2.416780 25 C 4.140598 3.757457 2.478331 3.711136 1.397661 26 C 3.835244 6.192424 5.727869 10.277345 6.743691 27 C 4.831657 7.194114 6.541549 10.561884 7.379022 28 C 6.074319 8.471412 7.885297 11.906750 8.755041 29 C 6.521302 8.908979 8.511967 12.922798 9.527379 30 C 5.825089 8.127484 7.909771 12.699379 9.051038 31 C 4.495734 6.774639 6.558646 11.440318 7.717160 32 H 7.043100 8.465524 7.693718 10.053662 7.990204 33 H 5.483048 7.204121 7.028725 11.452334 8.019237 34 H 2.498469 4.243908 3.233198 7.104559 3.827136 35 H 2.116813 4.256528 4.325155 9.776909 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821049 2.724997 2.720557 4.572255 2.154460 38 H 6.850543 5.055449 4.635703 2.665087 3.396883 39 H 6.158813 5.871970 4.619209 2.667281 3.396724 40 H 3.755352 4.025095 2.674282 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832553 6.941000 42 H 7.578770 9.968741 9.584199 13.946313 10.596234 43 H 6.468239 8.672357 8.596873 13.568329 9.808870 44 H 3.049300 4.665499 4.602084 9.545783 5.747054 45 H 2.623380 3.921570 3.446825 7.860600 4.308927 46 H 2.745622 4.789286 4.146999 8.477281 5.020555 47 H 2.700051 4.528888 4.396534 9.376508 5.559701 48 H 3.427316 5.715032 5.377691 10.154623 6.478370 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055104 9.015261 7.911950 6.700143 27 C 8.711431 9.628449 9.393112 8.173877 7.079430 28 C 10.088313 11.010361 10.757915 9.520388 8.445688 29 C 10.817770 11.836896 11.713371 10.535966 9.383822 30 C 10.270437 11.383245 11.420364 10.341288 9.107789 31 C 8.912960 10.044801 10.136562 9.106812 7.846094 32 H 8.879375 9.442974 9.191014 8.330369 7.694227 33 H 8.969999 10.022671 10.224511 9.403378 8.276852 34 H 5.160762 6.037935 5.861528 4.729828 3.552030 35 H 6.797327 8.060483 8.379221 7.515488 6.143618 36 H 2.914975 4.237328 5.264311 5.280522 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296493 9.101434 8.733045 7.457220 6.460437 42 H 11.892849 12.903438 12.754391 11.557530 10.424629 43 H 10.976487 12.139625 12.262286 11.233644 9.970238 44 H 6.692579 7.867224 8.214256 7.467569 6.220783 45 H 5.283442 6.336365 6.570583 5.817195 4.652467 46 H 6.374910 7.348625 7.216874 6.058148 4.837769 47 H 6.758737 7.900343 8.039870 7.068875 5.767835 48 H 7.786849 8.873850 8.856190 7.736205 6.466021 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176847 5.176464 5.772218 6.334886 6.329189 33 H 3.348098 4.237536 4.660477 4.382082 3.515031 34 H 3.182844 3.590533 4.972471 5.854371 5.615846 35 H 2.705999 3.936620 4.874311 4.943878 4.031679 36 H 7.235676 8.262809 9.533174 9.935404 9.105497 37 H 8.309246 9.146125 10.504772 11.118337 10.448035 38 H 10.029825 10.650185 12.032762 12.826671 12.324549 39 H 8.139299 8.219519 9.518564 10.628878 10.573975 40 H 5.883787 6.142748 7.490276 8.483708 8.304169 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888948 4.185177 5.163150 5.223261 4.252036 45 H 3.444736 4.433505 5.670016 6.125373 5.452862 46 H 3.359487 3.616186 4.721982 5.487674 5.324556 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042590 3.799991 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774514 0.000000 33 H 2.902239 4.150439 0.000000 34 H 4.417799 5.331266 5.207685 0.000000 35 H 2.797024 7.017842 4.409609 3.507373 0.000000 36 H 7.756336 9.310329 8.046216 5.279234 5.197182 37 H 9.072886 9.301280 9.026189 5.700356 6.817864 38 H 10.971878 10.242551 10.818340 7.063412 8.931860 39 H 9.411341 8.364084 9.786807 4.994540 8.045865 40 H 7.099387 7.196643 7.761560 2.741929 5.591221 41 H 3.357700 5.078564 4.931292 3.150426 4.414836 42 H 3.376614 7.024947 5.155112 6.903202 5.941828 43 H 2.128704 7.013653 3.759014 6.533450 4.522016 44 H 2.962229 5.150014 2.559366 3.528060 2.456503 45 H 4.131972 4.665056 3.718576 2.379841 3.252115 46 H 4.351665 7.432431 6.365641 2.576285 3.053653 47 H 4.501212 8.585658 6.689823 3.866928 2.513065 48 H 3.200021 7.615994 5.753009 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293871 4.941991 4.287730 0.000000 40 H 4.756030 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843094 10.147197 7.398552 5.472330 42 H 10.990462 12.196751 13.897885 11.612026 9.505196 43 H 9.597249 11.068637 13.046753 11.520515 9.212911 44 H 5.528259 6.684886 8.665981 8.017161 5.814908 45 H 4.821027 5.454533 7.177341 6.353644 4.313634 46 H 5.806212 6.818424 8.372646 6.278772 3.955127 47 H 5.431114 6.955491 8.830810 7.476302 5.102236 48 H 6.719068 8.079679 9.865099 7.988545 5.618515 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643398 6.232711 4.704615 0.000000 45 H 4.474887 7.182285 6.118870 1.768568 0.000000 46 H 3.380578 6.440118 6.187559 4.648968 4.321503 47 H 4.729869 6.819839 6.074913 4.773850 4.900837 48 H 3.322961 5.107478 4.707069 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246950879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848680114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000009 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2410 1386. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 0.000001191 -0.000000216 2 9 0.000001206 0.000001525 0.000000536 3 9 0.000000523 0.000000465 0.000000274 4 8 -0.000000028 -0.000000151 -0.000000011 5 7 0.000001276 -0.000000240 0.000000742 6 7 0.000001149 -0.000000872 0.000000717 7 7 0.000002134 -0.000000516 0.000001175 8 7 -0.000000560 0.000000056 -0.000000285 9 7 -0.000002330 -0.000003080 -0.000000984 10 6 0.000001643 -0.000001085 0.000000991 11 6 0.000001820 -0.000000055 0.000000927 12 6 0.000000848 0.000000215 0.000000428 13 6 0.000000323 0.000000426 0.000000167 14 6 -0.000000056 0.000000973 -0.000000153 15 6 -0.000000572 0.000001193 -0.000000424 16 6 -0.000000308 0.000000720 -0.000000194 17 6 -0.000000600 0.000000512 -0.000000379 18 6 -0.000000774 -0.000000012 -0.000000435 19 6 -0.000001890 -0.000002671 -0.000000703 20 6 -0.000001123 -0.000000674 -0.000000528 21 6 -0.000001236 -0.000000843 -0.000000620 22 6 -0.000001679 -0.000001422 -0.000000630 23 6 -0.000001733 -0.000001929 -0.000000770 24 6 -0.000001633 -0.000001699 -0.000000911 25 6 -0.000001397 -0.000001066 -0.000000653 26 6 0.000000646 0.000000683 0.000000282 27 6 0.000000465 0.000000440 0.000000188 28 6 0.000000737 0.000000715 0.000000283 29 6 0.000001134 0.000001259 0.000000508 30 6 0.000001301 0.000001547 0.000000544 31 6 0.000001036 0.000001299 0.000000434 32 1 0.000001726 -0.000001580 0.000001076 33 1 0.000001992 0.000000512 0.000001015 34 1 -0.000000295 -0.000000274 -0.000000141 35 1 0.000000240 0.000001438 0.000000001 36 1 -0.000000727 0.000000539 -0.000000465 37 1 -0.000000987 -0.000000587 -0.000000499 38 1 -0.000001575 -0.000001675 -0.000000647 39 1 -0.000001783 -0.000002062 -0.000000800 40 1 -0.000001267 -0.000000934 -0.000000574 41 1 0.000000119 0.000000023 0.000000069 42 1 0.000001336 0.000001468 0.000000583 43 1 0.000001649 0.000001958 0.000000709 44 1 0.000001054 0.000000634 0.000000511 45 1 0.000000586 -0.000000140 0.000000333 46 1 -0.000000870 0.000000756 -0.000000532 47 1 -0.000000852 0.000001586 -0.000000593 48 1 -0.000000396 0.000001430 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000034 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 Trust test= 0.00D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.46260467D-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= 1.67554876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 -0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 0.00000 0.00000 -0.00000 -0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 -0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94021 A28 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 -0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 -0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13456 0.00000 0.00000 0.00000 0.00000 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20134 -0.00000 0.00000 0.00001 0.00001 1.20135 D6 -0.89673 0.00000 0.00000 0.00001 0.00001 -0.89672 D7 -2.97703 -0.00000 0.00000 0.00001 0.00001 -2.97702 D8 0.00636 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D11 -3.13930 -0.00000 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-0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.830630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090861 6.694018 2 9 0 -1.723576 11.016842 3.033696 3 9 0 2.311091 9.211224 -0.086304 4 8 0 1.182471 8.320962 4.470137 5 7 0 1.081525 11.278831 4.989413 6 7 0 2.355144 11.067816 5.378258 7 7 0 2.183451 13.004710 4.225253 8 7 0 -0.474355 7.323291 6.509528 9 7 0 3.564417 4.010995 12.041772 10 6 0 2.971837 12.129536 4.897524 11 6 0 1.001221 12.430690 4.301004 12 6 0 0.044772 10.309827 5.235366 13 6 0 0.064244 9.133177 4.230342 14 6 0 -1.252290 8.309446 4.388237 15 6 0 -1.246123 7.079328 3.480135 16 6 0 -1.420542 7.885676 5.816488 17 6 0 -2.169502 7.369019 8.064581 18 6 0 -0.874055 7.026981 7.792593 19 6 0 2.813716 4.524052 11.323203 20 6 0 0.071481 6.388578 8.713489 21 6 0 -0.191055 6.311971 10.084735 22 6 0 0.701829 5.700191 10.942720 23 6 0 1.886968 5.155113 10.439300 24 6 0 2.162979 5.231872 9.071948 25 6 0 1.260669 5.843321 8.221573 26 6 0 0.183185 9.635530 2.803988 27 6 0 1.216696 9.193195 1.985005 28 6 0 1.305869 9.653685 0.684415 29 6 0 0.399080 10.549138 0.148832 30 6 0 -0.633366 11.001692 0.958251 31 6 0 -0.719157 10.539116 2.255738 32 1 0 4.028194 12.281065 5.043852 33 1 0 0.073638 12.798903 3.895167 34 1 0 1.028593 7.882525 5.322470 35 1 0 -2.084131 8.959721 4.117377 36 1 0 -2.727610 7.220882 8.972590 37 1 0 -1.093643 6.747463 10.489828 38 1 0 0.493903 5.647070 12.001427 39 1 0 3.079460 4.810931 8.684743 40 1 0 1.467143 5.898105 7.163145 41 1 0 1.944563 8.498209 2.371691 42 1 0 0.505971 10.884631 -0.871753 43 1 0 -1.366777 11.708187 0.598861 44 1 0 -0.910059 10.827574 5.197699 45 1 0 0.190126 9.913129 6.237514 46 1 0 -0.388009 6.452610 3.714434 47 1 0 -2.155301 6.497319 3.620384 48 1 0 -1.183251 7.378023 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831683 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378446 3.429586 5.616915 3.004801 0.000000 6 N 6.182100 4.704841 5.771509 3.121707 1.348271 7 N 7.489342 4.542719 5.744246 4.795772 2.185598 8 N 2.551627 5.223435 7.404593 2.810611 4.514178 9 N 9.329668 12.577368 13.255317 9.032116 10.426982 10 C 7.350243 5.172896 5.813061 4.229625 2.074952 11 C 6.307641 3.321078 5.597249 4.117198 1.344296 12 C 3.965832 2.911061 5.887555 2.415682 1.440250 13 C 3.993441 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790717 2.436165 3.824311 15 C 3.753688 3.991401 5.469757 2.901694 5.033060 16 C 1.733004 4.199995 7.108102 2.962737 4.296265 17 C 1.712975 6.230190 9.481896 5.006190 5.942429 18 C 2.538971 6.267996 8.774571 4.116114 5.455304 19 C 8.173560 11.465569 12.345002 8.002624 9.420426 20 C 3.976234 7.543415 9.508919 4.793166 6.229246 21 C 4.690852 8.614034 10.868139 6.119340 7.228517 22 C 6.061819 9.833719 11.685737 6.999556 8.167451 23 C 6.750437 10.111324 11.288058 6.793365 8.237107 24 C 6.282527 9.221262 9.986529 5.628546 7.375795 25 C 4.970173 7.911074 9.025906 4.496452 6.326430 26 C 5.198967 2.365698 3.614112 2.345787 2.878113 27 C 6.351666 3.615334 2.342722 2.633979 3.659866 28 C 7.500250 4.068766 1.341734 4.015355 4.606999 29 C 7.731219 3.612043 2.345440 4.924647 4.942611 30 C 6.820057 2.344409 3.600930 4.776706 4.389524 31 C 5.518317 1.357313 4.053500 3.666056 3.355982 32 H 8.263880 6.222688 6.220199 4.910163 3.112924 33 H 6.232694 2.673547 5.807732 4.648877 2.126930 34 H 4.167087 4.757821 5.715338 0.970761 3.413008 35 H 2.839178 2.352894 6.087049 3.347110 4.019962 36 H 2.445147 7.119540 10.555261 6.063909 6.844133 37 H 4.413466 8.615006 11.380550 6.625200 7.451122 38 H 6.757563 10.685124 12.732581 8.021481 9.012790 39 H 7.105234 9.670409 9.842979 5.803600 7.712388 40 H 4.909901 7.309891 8.015206 3.633671 5.816015 41 H 6.505837 4.498556 2.585435 2.239570 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902535 43 H 7.251841 2.556107 4.497887 5.740971 5.045342 44 H 3.700215 2.319600 6.396021 3.345315 2.052662 45 H 3.617020 3.891643 6.706850 2.577473 2.053653 46 H 4.227987 4.804098 5.416706 2.555041 5.203606 47 H 3.541520 4.577846 6.407299 3.897240 5.934151 48 H 4.647024 3.727068 4.682894 3.259811 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675355 0.000000 9 N 9.780771 11.995496 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830611 0.000000 11 C 2.202501 1.316399 5.756771 11.720952 2.080831 12 C 2.435731 3.585620 3.288218 9.919191 3.463119 13 C 3.210726 4.413596 2.959808 9.975290 4.228167 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699126 6.886750 3.135660 10.288712 6.730883 16 C 4.957204 6.459512 1.300712 8.866630 6.176394 17 C 6.431940 8.090095 2.300827 7.744172 7.689352 18 C 5.708335 7.603124 1.376160 6.844832 7.014868 19 C 8.852881 11.076989 6.466732 1.158931 9.957798 20 C 6.183377 8.269092 2.455417 5.378752 7.478787 21 C 7.159058 9.206767 3.726276 4.819549 8.411605 22 C 7.906205 10.033721 4.865291 3.500815 9.112289 23 C 7.797012 10.015910 5.071484 2.586650 8.973896 24 C 6.909306 9.160124 4.230315 3.503487 8.102952 25 C 6.047946 8.252731 2.851617 4.822717 7.313952 26 C 3.660016 4.168025 4.416994 11.331583 4.287137 27 C 4.040351 4.525591 5.179527 11.554460 4.492815 28 C 5.013274 4.953490 6.521646 12.881403 5.162904 29 C 5.607327 5.082423 7.185223 13.935878 5.627327 30 C 5.335919 4.756032 6.661275 13.759929 5.457783 31 C 4.413727 4.287573 5.338182 12.519258 4.809564 32 H 2.093536 2.144024 6.855703 10.843432 1.077154 33 H 3.225135 2.145373 6.092414 12.481188 3.138843 34 H 3.450932 5.364174 1.995169 8.158931 4.689764 35 H 5.073564 5.880972 3.315368 10.917509 6.018237 36 H 7.317958 8.950329 3.339809 7.701484 8.554808 37 H 7.529126 9.441260 4.069139 5.620882 8.761775 38 H 8.758714 10.837819 5.823075 3.479429 9.931161 39 H 7.113795 9.371653 4.865502 3.484928 8.241152 40 H 5.540783 7.723221 2.495554 5.635666 6.799109 41 H 3.976293 4.878659 4.934904 10.782832 4.541108 42 H 6.520402 5.769588 8.253937 14.945236 6.396471 43 H 6.091421 5.237921 7.413482 14.645943 6.122059 44 H 3.279004 3.905813 3.767059 10.645563 4.105402 45 H 2.599793 4.192900 2.687525 8.939264 3.800783 46 H 5.620794 7.057149 2.928837 9.535602 6.701922 47 H 6.657604 7.844538 3.443104 10.479349 7.722727 48 H 5.898802 6.796929 4.135810 11.232171 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549151 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059638 4.642824 4.775276 3.903996 4.685477 18 C 6.701337 4.261541 4.243360 3.657515 4.328795 19 C 10.728995 8.843303 8.894510 8.885683 9.193772 20 C 7.539333 5.241588 5.256566 4.914255 5.440699 21 C 8.503633 6.289265 6.503715 6.129128 6.732217 22 C 9.460530 7.365756 7.566237 7.320385 7.834967 23 C 9.560190 7.552860 7.595952 7.511333 7.870758 24 C 8.714044 6.707592 6.562471 6.562977 6.804663 25 C 7.670175 5.508676 5.308909 5.204920 5.503903 26 C 3.274623 2.526942 1.516902 2.515737 3.005706 27 C 3.986434 3.631132 2.524537 3.557026 3.573420 28 C 4.569933 4.767813 3.792909 4.697814 4.577776 29 C 4.598189 5.104471 4.333103 5.071075 5.083685 30 C 3.985964 4.385459 3.832047 4.404095 4.703223 31 C 3.274273 3.084533 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126782 6.639811 7.571109 33 H 1.077356 2.827095 3.681029 4.707062 5.884519 34 H 4.661539 2.620551 1.920116 2.501495 3.035401 35 H 4.647660 2.757701 2.158324 1.090038 2.155043 36 H 7.929059 5.585206 5.825825 4.937391 5.690509 37 H 8.659622 6.449481 6.798052 6.300348 7.019201 38 H 10.274793 8.229375 8.528032 8.252157 8.814277 39 H 9.033103 7.165570 6.900364 7.033038 7.137523 40 H 7.147279 5.020236 4.586410 4.572745 4.724581 41 H 4.480686 3.884816 2.719074 3.784436 3.663652 42 H 5.421530 6.151423 5.412401 6.114781 6.040620 43 H 4.453683 5.044309 4.676125 5.091554 5.453681 44 H 2.650855 1.086822 2.180831 2.667081 4.136703 45 H 3.278117 1.087565 2.157061 2.841160 4.206706 46 H 6.165343 4.168771 2.766972 2.156115 1.088133 47 H 6.755129 4.688679 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803393 2.164788 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727868 10.277350 6.743692 27 C 4.831656 7.194109 6.541545 10.561880 7.379017 28 C 6.074319 8.471408 7.885293 11.906744 8.755037 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699386 9.051041 31 C 4.495734 6.774634 6.558647 11.440328 7.717164 32 H 7.043091 8.465484 7.693699 10.053678 7.990195 33 H 5.483051 7.204119 7.028737 11.452376 8.019258 34 H 2.498465 4.243897 3.233192 7.104562 3.827133 35 H 2.116813 4.256529 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720557 4.572256 2.154459 38 H 6.850543 5.055452 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619208 2.667281 3.396724 40 H 3.755350 4.025092 2.674280 4.583378 2.142896 41 H 4.854457 7.114042 6.284528 9.832543 6.940992 42 H 7.578769 9.968738 9.584197 13.946311 10.596232 43 H 6.468239 8.672354 8.596874 13.568339 9.808874 44 H 3.049304 4.665491 4.602095 9.545821 5.747076 45 H 2.623372 3.921545 3.446825 7.860637 4.308943 46 H 2.745621 4.789290 4.146990 8.477248 5.020536 47 H 2.700052 4.528902 4.396528 9.376478 5.559685 48 H 3.427317 5.715038 5.377685 10.154597 6.478356 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012202 9.055101 9.015265 7.911960 6.700153 27 C 8.711420 9.628439 9.393108 8.173879 7.079433 28 C 10.088303 11.010350 10.757909 9.520388 8.445689 29 C 10.817764 11.836890 11.713370 10.535970 9.383826 30 C 10.270434 11.383245 11.420370 10.341298 9.107798 31 C 8.912959 10.044803 10.136571 9.106825 7.846106 32 H 8.879337 9.442947 9.191022 8.330408 7.694260 33 H 8.970012 10.022692 10.224548 9.403423 8.276892 34 H 5.160750 6.037927 5.861529 4.729839 3.552042 35 H 6.797328 8.060485 8.379223 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101419 8.733036 7.457218 6.460437 42 H 11.892842 12.903432 12.754389 11.557532 10.424631 43 H 10.976488 12.139628 12.262295 11.233657 9.970249 44 H 6.692590 7.867243 8.214290 7.467613 6.220824 45 H 5.283441 6.336376 6.570616 5.817245 4.652514 46 H 6.374896 7.348605 7.216844 6.058110 4.837734 47 H 6.758731 7.900330 8.039842 7.068836 5.767799 48 H 7.786841 8.873836 8.856168 7.736176 6.465995 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176866 5.176486 5.772251 6.334924 6.329224 33 H 3.348074 4.237503 4.660442 4.382052 3.515010 34 H 3.182844 3.590532 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235669 8.262803 9.533170 9.935400 9.105493 37 H 8.309234 9.146109 10.504757 11.118325 10.448027 38 H 10.029818 10.650172 12.032748 12.826663 12.324546 39 H 8.139315 8.219527 9.518568 10.628886 10.573990 40 H 5.883804 6.142759 7.490283 8.483718 8.304183 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359488 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528315 5.915554 5.449093 48 H 2.664474 3.042590 3.799990 4.217540 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774540 0.000000 33 H 2.902221 4.150439 0.000000 34 H 4.417800 5.331265 5.207678 0.000000 35 H 2.797024 7.017849 4.409611 3.507371 0.000000 36 H 7.756330 9.310280 8.046212 5.279223 5.197183 37 H 9.072878 9.301215 9.026186 5.700337 6.817865 38 H 10.971877 10.242507 10.818355 7.063400 8.931862 39 H 9.411360 8.364154 9.786864 4.994559 8.045866 40 H 7.099404 7.196705 7.761608 2.741958 5.591221 41 H 3.357700 5.078579 4.931258 3.150423 4.414837 42 H 3.376613 7.024989 5.155082 6.903201 5.941829 43 H 2.128704 7.013690 3.759001 6.533451 4.522016 44 H 2.962226 5.150014 2.559373 3.528066 2.456505 45 H 4.131972 4.665052 3.718582 2.379850 3.252109 46 H 4.351665 7.432435 6.365628 2.576276 3.053653 47 H 4.501211 8.585662 6.689817 3.866921 2.513064 48 H 3.200020 7.616006 5.752994 3.671862 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187345 8.843074 10.147178 7.398556 5.472340 42 H 10.990459 12.196739 13.897876 11.612032 9.505203 43 H 9.597245 11.068633 13.046754 11.520532 9.212925 44 H 5.528247 6.684882 8.665994 8.017214 5.814958 45 H 4.820998 5.454510 7.177342 6.353708 4.313698 46 H 5.806219 6.818418 8.372629 6.278727 3.955082 47 H 5.431131 6.955498 8.830803 7.476253 5.102188 48 H 6.719077 8.079677 9.865089 7.988510 5.618482 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118871 1.768568 0.000000 46 H 3.380580 6.440118 6.187558 4.648970 4.321500 47 H 4.729871 6.819837 6.074910 4.773852 4.900833 48 H 3.322962 5.107477 4.707067 4.427745 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244945375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846674607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000017 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2387 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2410 1649. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001181 -0.000000251 2 9 0.000001236 0.000001553 0.000000521 3 9 0.000000513 0.000000469 0.000000268 4 8 -0.000000088 -0.000000123 -0.000000063 5 7 0.000001420 -0.000000227 0.000000631 6 7 0.000001321 -0.000000916 0.000000796 7 7 0.000001951 -0.000000595 0.000001266 8 7 -0.000000617 0.000000154 -0.000000279 9 7 -0.000002363 -0.000003046 -0.000000994 10 6 0.000001572 -0.000001172 0.000000904 11 6 0.000001935 0.000000285 0.000000926 12 6 0.000000732 0.000000074 0.000000413 13 6 0.000000390 0.000000264 0.000000136 14 6 -0.000000113 0.000000970 -0.000000103 15 6 -0.000000551 0.000001234 -0.000000395 16 6 -0.000000182 0.000000650 -0.000000243 17 6 -0.000000685 0.000000463 -0.000000399 18 6 -0.000000720 0.000000006 -0.000000496 19 6 -0.000002105 -0.000002517 -0.000000923 20 6 -0.000001110 -0.000000668 -0.000000536 21 6 -0.000001201 -0.000000917 -0.000000528 22 6 -0.000001335 -0.000001602 -0.000000706 23 6 -0.000001771 -0.000001897 -0.000000843 24 6 -0.000001634 -0.000001747 -0.000000512 25 6 -0.000001292 -0.000001100 -0.000000594 26 6 0.000000644 0.000000723 0.000000305 27 6 0.000000537 0.000000442 0.000000068 28 6 0.000000724 0.000000672 0.000000416 29 6 0.000001172 0.000001266 0.000000483 30 6 0.000001352 0.000001570 0.000000447 31 6 0.000000914 0.000001308 0.000000510 32 1 0.000001703 -0.000001586 0.000001058 33 1 0.000001976 0.000000468 0.000001053 34 1 -0.000000298 -0.000000282 -0.000000074 35 1 0.000000254 0.000001460 -0.000000006 36 1 -0.000000762 0.000000549 -0.000000411 37 1 -0.000001046 -0.000000581 -0.000000485 38 1 -0.000001591 -0.000001668 -0.000000712 39 1 -0.000001862 -0.000002002 -0.000000791 40 1 -0.000001265 -0.000000918 -0.000000614 41 1 0.000000086 0.000000026 0.000000041 42 1 0.000001323 0.000001474 0.000000587 43 1 0.000001649 0.000001964 0.000000718 44 1 0.000000986 0.000000655 0.000000495 45 1 0.000000624 -0.000000106 0.000000397 46 1 -0.000000866 0.000000754 -0.000000528 47 1 -0.000000852 0.000001581 -0.000000598 48 1 -0.000000410 0.000001453 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000047 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 6.41D-11 DEPred=-7.83D-12 R=-8.19D+00 Trust test=-8.19D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.82515445D-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= 1.67554883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -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 0.000298 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.663373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900820 8.090801 6.693995 2 9 0 -1.723553 11.016868 3.033727 3 9 0 2.311060 9.211218 -0.086325 4 8 0 1.182460 8.320922 4.470115 5 7 0 1.081558 11.278799 4.989409 6 7 0 2.355188 11.067757 5.378204 7 7 0 2.183478 13.004687 4.225263 8 7 0 -0.474359 7.323297 6.509529 9 7 0 3.564439 4.011089 12.041807 10 6 0 2.971877 12.129483 4.897478 11 6 0 1.001243 12.430679 4.301039 12 6 0 0.044801 10.309801 5.235372 13 6 0 0.064245 9.133160 4.230337 14 6 0 -1.252300 8.309449 4.388235 15 6 0 -1.246162 7.079341 3.480119 16 6 0 -1.420551 7.885666 5.816482 17 6 0 -2.169529 7.368962 8.064559 18 6 0 -0.874069 7.026962 7.792586 19 6 0 2.813733 4.524125 11.323230 20 6 0 0.071473 6.388579 8.713489 21 6 0 -0.191097 6.311919 10.084726 22 6 0 0.701794 5.700162 10.942720 23 6 0 1.886976 5.155160 10.439318 24 6 0 2.163021 5.231971 9.071976 25 6 0 1.260704 5.843397 8.221592 26 6 0 0.183183 9.635526 2.803988 27 6 0 1.216681 9.193183 1.984992 28 6 0 1.305851 9.653687 0.684407 29 6 0 0.399074 10.549163 0.148842 30 6 0 -0.633358 11.001724 0.958274 31 6 0 -0.719148 10.539134 2.255756 32 1 0 4.028241 12.280995 5.043772 33 1 0 0.073650 12.798916 3.895245 34 1 0 1.028588 7.882496 5.322455 35 1 0 -2.084133 8.959740 4.117389 36 1 0 -2.727645 7.220805 8.972560 37 1 0 -1.093721 6.747351 10.489807 38 1 0 0.493840 5.647000 12.001419 39 1 0 3.079535 4.811089 8.684785 40 1 0 1.467206 5.898220 7.163173 41 1 0 1.944538 8.498179 2.371664 42 1 0 0.505964 10.884666 -0.871740 43 1 0 -1.366759 11.708237 0.598897 44 1 0 -0.910026 10.827558 5.197724 45 1 0 0.190167 9.913094 6.237515 46 1 0 -0.388054 6.452608 3.714402 47 1 0 -2.155347 6.497343 3.620371 48 1 0 -1.183297 7.378048 2.435279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831707 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655295 4.216188 4.777814 0.000000 5 N 5.378502 3.429570 5.616907 3.004810 0.000000 6 N 6.182168 4.704816 5.771461 3.121701 1.348271 7 N 7.489393 4.542694 5.744256 4.795794 2.185598 8 N 2.551627 5.223423 7.404599 2.810608 4.514159 9 N 9.329669 12.577334 13.255335 9.032110 10.426919 10 C 7.350306 5.172866 5.813023 4.229632 2.074951 11 C 6.307684 3.321062 5.597277 4.117224 1.344297 12 C 3.965883 2.911058 5.887553 2.415684 1.440250 13 C 3.993461 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790718 2.436164 3.824310 15 C 3.753657 3.991401 5.469758 2.901693 5.033059 16 C 1.733004 4.199996 7.108104 2.962739 4.296272 17 C 1.712975 6.230199 9.481904 5.006205 5.942469 18 C 2.538971 6.267991 8.774580 4.116121 5.455308 19 C 8.173561 11.465537 12.345018 8.002619 9.420368 20 C 3.976235 7.543400 9.508931 4.793169 6.229229 21 C 4.690850 8.614032 10.868165 6.119364 7.228541 22 C 6.061818 9.833709 11.685764 6.999574 8.167454 23 C 6.750438 10.111296 11.288074 6.793362 8.237060 24 C 6.282530 9.221223 9.986531 5.628521 7.375706 25 C 4.970177 7.911039 9.025905 4.496425 6.326349 26 C 5.198982 2.365698 3.614112 2.345787 2.878105 27 C 6.351675 3.615334 2.342722 2.633980 3.659860 28 C 7.500257 4.068766 1.341734 4.015355 4.606989 29 C 7.731228 3.612043 2.345440 4.924648 4.942595 30 C 6.820070 2.344410 3.600930 4.776706 4.389506 31 C 5.518333 1.357313 4.053500 3.666056 3.355966 32 H 8.263948 6.222654 6.220140 4.910165 3.112923 33 H 6.232722 2.673546 5.807795 4.648910 2.126930 34 H 4.167105 4.757819 5.715342 0.970761 3.413004 35 H 2.839178 2.352895 6.087050 3.347109 4.019957 36 H 2.445146 7.119553 10.555268 6.063925 6.844182 37 H 4.413463 8.615022 11.380586 6.625241 7.451190 38 H 6.757561 10.685121 12.732615 8.021508 9.012816 39 H 7.105237 9.670357 9.842970 5.803556 7.712262 40 H 4.909907 7.309844 8.015190 3.633611 5.815892 41 H 6.505843 4.498556 2.585435 2.239571 3.915248 42 H 8.755125 4.498988 2.583733 5.963711 5.902518 43 H 7.251855 2.556108 4.497887 5.740971 5.045321 44 H 3.700260 2.319602 6.396024 3.345315 2.052661 45 H 3.617088 3.891645 6.706845 2.577472 2.053654 46 H 4.227960 4.804097 5.416703 2.555038 5.203607 47 H 3.541469 4.577849 6.407301 3.897238 5.934150 48 H 4.646995 3.727067 4.682898 3.259812 5.183532 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827755 6.675340 0.000000 9 N 9.780719 11.995426 7.608464 0.000000 10 C 1.318584 1.356256 6.129819 10.830554 0.000000 11 C 2.202501 1.316399 5.756751 11.720878 2.080831 12 C 2.435732 3.585620 3.288192 9.919133 3.463119 13 C 3.210714 4.413604 2.959799 9.975271 4.228162 14 C 4.647825 5.820344 2.465274 10.012694 5.718013 15 C 5.699115 6.886755 3.135684 10.288759 6.730876 16 C 4.957218 6.459519 1.300712 8.866631 6.176406 17 C 6.432002 8.090134 2.300827 7.744173 7.689410 18 C 5.708359 7.603130 1.376160 6.844832 7.014889 19 C 8.852837 11.076927 6.466733 1.158931 9.957750 20 C 6.183381 8.269077 2.455417 5.378752 7.478788 21 C 7.159114 9.206795 3.726280 4.819548 8.411659 22 C 7.906240 10.033728 4.865294 3.500814 9.112321 23 C 7.796980 10.015861 5.071486 2.586650 8.973861 24 C 6.909217 9.160031 4.230314 3.503487 8.102861 25 C 6.047867 8.252651 2.851615 4.822717 7.313873 26 C 3.659984 4.168027 4.416990 11.331571 4.287113 27 C 4.040312 4.525602 5.179529 11.554463 4.492789 28 C 5.013226 4.953493 6.521650 12.881408 5.162865 29 C 5.607277 5.082411 7.185223 13.935874 5.627279 30 C 5.335874 4.756011 6.661271 13.759913 5.457737 31 C 4.413691 4.287557 5.338175 12.519237 4.809529 32 H 2.093536 2.144024 6.855699 10.843383 1.077154 33 H 3.225135 2.145373 6.092388 12.481106 3.138843 34 H 3.450922 5.364182 1.995169 8.158924 4.689763 35 H 5.073556 5.880964 3.315366 10.917506 6.018227 36 H 7.318035 8.950377 3.339809 7.701486 8.554880 37 H 7.529234 9.441335 4.069145 5.620880 8.761882 38 H 8.758778 10.837852 5.823078 3.479428 9.931225 39 H 7.113652 9.371516 4.865500 3.484929 8.241006 40 H 5.540645 7.723098 2.495550 5.635666 6.798975 41 H 3.976260 4.878682 4.934910 10.782844 4.541093 42 H 6.520349 5.769574 8.253939 14.945235 6.396419 43 H 6.091377 5.237890 7.413477 14.645921 6.122010 44 H 3.279008 3.905808 3.767025 10.645495 4.105402 45 H 2.599804 4.192898 2.687496 8.939194 3.800788 46 H 5.620785 7.057160 2.928871 9.535665 6.701919 47 H 6.657596 7.844541 3.443131 10.479409 7.722722 48 H 5.898783 6.796932 4.135831 11.232221 6.775251 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428790 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861873 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891605 2.505338 1.499263 2.477733 17 C 7.059664 4.642853 4.775290 3.903996 4.685464 18 C 6.701332 4.261537 4.243361 3.657518 4.328806 19 C 10.728928 8.843249 8.894493 8.885688 9.193817 20 C 7.539309 5.241564 5.256561 4.914259 5.440724 21 C 8.503643 6.289272 6.503727 6.129134 6.732231 22 C 9.460521 7.365747 7.566242 7.320391 7.834990 23 C 9.560135 7.552813 7.595938 7.511338 7.870799 24 C 8.713953 6.707514 6.562439 6.562981 6.804717 25 C 7.670095 5.508602 5.308876 5.204923 5.503953 26 C 3.274640 2.526940 1.516902 2.515737 3.005705 27 C 3.986461 3.631131 2.524537 3.557026 3.573420 28 C 4.569956 4.767811 3.792909 4.697814 4.577776 29 C 4.598201 5.104468 4.333103 5.071076 5.083687 30 C 3.985964 4.385456 3.832047 4.404097 4.703225 31 C 3.274274 3.084530 2.547438 3.131009 3.707692 32 H 3.120380 4.448607 5.126773 6.639806 7.571098 33 H 1.077356 2.827095 3.681052 4.707069 5.884536 34 H 4.661546 2.620540 1.920114 2.501501 3.035415 35 H 4.647655 2.757701 2.158324 1.090038 2.155042 36 H 7.929092 5.585242 5.825841 4.937390 5.690493 37 H 8.659674 6.449525 6.798083 6.300355 7.019201 38 H 10.274805 8.229383 8.528046 8.252164 8.814293 39 H 9.032978 7.165465 6.900317 7.033040 7.137588 40 H 7.147165 5.020130 4.586356 4.572747 4.724647 41 H 4.480720 3.884816 2.719075 3.784435 3.663651 42 H 5.421541 6.151420 5.412401 6.114783 6.040622 43 H 4.453673 5.044306 4.676126 5.091556 5.453683 44 H 2.650847 1.086822 2.180831 2.667077 4.136699 45 H 3.278112 1.087565 2.157062 2.841167 4.206713 46 H 6.165357 4.168772 2.766970 2.156115 1.088133 47 H 6.755135 4.688679 3.499454 2.165372 1.088582 48 H 5.812259 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018709 2.496326 3.709326 1.398252 22 C 5.963144 4.394678 3.763919 2.447067 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934836 3.752699 2.447982 2.416780 25 C 4.140597 3.757460 2.478331 3.711137 1.397661 26 C 3.835245 6.192429 5.727870 10.277339 6.743690 27 C 4.831658 7.194118 6.541551 10.561883 7.379023 28 C 6.074321 8.471416 7.885299 11.906749 8.755044 29 C 6.521304 8.908983 8.511969 12.922794 9.527380 30 C 5.825091 8.127489 7.909772 12.699372 9.051037 31 C 4.495735 6.774643 6.558646 11.440309 7.717157 32 H 7.043105 8.465551 7.693729 10.053639 7.990206 33 H 5.483048 7.204126 7.028719 11.452301 8.019221 34 H 2.498471 4.243914 3.233201 7.104555 3.827137 35 H 2.116813 4.256527 4.325154 9.776908 5.690488 36 H 3.480138 1.076062 2.205824 6.595802 2.931685 37 H 4.821052 2.724994 2.720557 4.572255 2.154460 38 H 6.850545 5.055448 4.635704 2.665087 3.396883 39 H 6.158811 5.871973 4.619209 2.667282 3.396724 40 H 3.755351 4.025098 2.674282 4.583378 2.142896 41 H 4.854459 7.114052 6.284538 9.832555 6.941004 42 H 7.578772 9.968745 9.584201 13.946311 10.596235 43 H 6.468241 8.672361 8.596873 13.568319 9.808867 44 H 3.049299 4.665509 4.602078 9.545756 5.747041 45 H 2.623385 3.921589 3.446825 7.860572 4.308915 46 H 2.745624 4.789282 4.147008 8.477308 5.020572 47 H 2.700050 4.528877 4.396538 9.376534 5.559713 48 H 3.427316 5.715026 5.377696 10.154644 6.478381 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012216 9.055109 9.015257 7.911936 6.700129 27 C 8.711442 9.628458 9.393112 8.173868 7.079420 28 C 10.088324 11.010369 10.757915 9.520380 8.445680 29 C 10.817779 11.836902 11.713369 10.535956 9.383813 30 C 10.270443 11.383249 11.420359 10.341274 9.107777 31 C 8.912966 10.044803 10.136555 9.106796 7.846080 32 H 8.879408 9.442996 9.190998 8.330319 7.694184 33 H 8.970000 10.022663 10.224483 9.403333 8.276812 34 H 5.160773 6.037943 5.861525 4.729813 3.552014 35 H 6.797327 8.060483 8.379220 7.515485 6.143616 36 H 2.914972 4.237327 5.264313 5.280526 4.285806 37 H 1.080935 2.127348 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138125 1.079769 41 H 8.296505 9.101445 8.733048 7.457214 6.460430 42 H 11.892858 12.903445 12.754390 11.557521 10.424621 43 H 10.976492 12.139627 12.262279 11.233630 9.970225 44 H 6.692581 7.867218 8.214232 7.467532 6.220748 45 H 5.283451 6.336364 6.570559 5.817151 4.652424 46 H 6.374921 7.348641 7.216899 6.058180 4.837800 47 H 6.758738 7.900351 8.039892 7.068909 5.767867 48 H 7.786856 8.873861 8.856209 7.736229 6.466043 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398611 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176833 5.176446 5.772194 6.334859 6.329165 33 H 3.348115 4.237558 4.660501 4.382103 3.515047 34 H 3.182845 3.590535 4.972472 5.854372 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235681 8.262814 9.533178 9.935408 9.105502 37 H 8.309263 9.146143 10.504790 11.118353 10.448050 38 H 10.029835 10.650199 12.032775 12.826682 12.324557 39 H 8.139277 8.219502 9.518548 10.628861 10.573954 40 H 5.883763 6.142728 7.490259 8.483691 8.304149 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395165 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888948 4.185178 5.163150 5.223262 4.252037 45 H 3.444736 4.433504 5.670014 6.125371 5.452861 46 H 3.359484 3.616184 4.721980 5.487673 5.324554 47 H 3.997924 4.616556 5.528317 5.915558 5.449097 48 H 2.664474 3.042592 3.799993 4.217543 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774497 0.000000 33 H 2.902252 4.150439 0.000000 34 H 4.417799 5.331263 5.207689 0.000000 35 H 2.797025 7.017837 4.409609 3.507374 0.000000 36 H 7.756341 9.310364 8.046223 5.279241 5.197181 37 H 9.072901 9.301344 9.026209 5.700375 6.817866 38 H 10.971885 10.242593 10.818342 7.063424 8.931860 39 H 9.411318 8.364001 9.786747 4.994516 8.045861 40 H 7.099364 7.196567 7.761505 2.741894 5.591218 41 H 3.357700 5.078550 4.931314 3.150428 4.414837 42 H 3.376614 7.024917 5.155133 6.903203 5.941830 43 H 2.128704 7.013629 3.759024 6.533451 4.522018 44 H 2.962229 5.150015 2.559360 3.528055 2.456501 45 H 4.131972 4.665060 3.718571 2.379835 3.252117 46 H 4.351663 7.432428 6.365650 2.576294 3.053653 47 H 4.501213 8.585654 6.689828 3.866934 2.513065 48 H 3.200020 7.615986 5.753019 3.671877 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279453 0.000000 38 H 4.693487 2.452772 0.000000 39 H 6.293876 4.941991 4.287730 0.000000 40 H 4.756037 4.283207 4.941577 2.469162 0.000000 41 H 8.187356 8.843114 10.147213 7.398537 5.472311 42 H 10.990466 12.196767 13.897896 11.612010 9.505180 43 H 9.597254 11.068651 13.046759 11.520493 9.212891 44 H 5.528272 6.684906 8.665984 8.017112 5.814859 45 H 4.821049 5.454566 7.177351 6.353584 4.313570 46 H 5.806207 6.818428 8.372658 6.278811 3.955168 47 H 5.431100 6.955480 8.830812 7.476345 5.102282 48 H 6.719060 8.079679 9.865107 7.988575 5.618543 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643399 6.232711 4.704616 0.000000 45 H 4.474886 7.182283 6.118870 1.768568 0.000000 46 H 3.380576 6.440117 6.187558 4.648966 4.321506 47 H 4.729870 6.819841 6.074915 4.773848 4.900840 48 H 3.322964 5.107480 4.707069 4.427742 4.771778 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8248584282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7850313512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000025 -0.000024 0.000026 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1364. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3195 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2967 2940. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 0.000001166 -0.000000233 2 9 0.000001225 0.000001501 0.000000544 3 9 0.000000561 0.000000439 0.000000234 4 8 0.000000021 -0.000000169 0.000000042 5 7 0.000000831 -0.000000243 0.000000835 6 7 0.000001140 -0.000000927 0.000000589 7 7 0.000002268 -0.000000633 0.000001061 8 7 -0.000000582 0.000000058 -0.000000365 9 7 -0.000002257 -0.000003130 -0.000000921 10 6 0.000001742 -0.000000728 0.000001080 11 6 0.000001826 -0.000000291 0.000000986 12 6 0.000000882 0.000000262 0.000000433 13 6 0.000000218 0.000000657 0.000000179 14 6 0.000000085 0.000000989 -0.000000133 15 6 -0.000000612 0.000001153 -0.000000440 16 6 -0.000000491 0.000000813 -0.000000217 17 6 -0.000000519 0.000000568 -0.000000350 18 6 -0.000000862 -0.000000070 -0.000000327 19 6 -0.000002137 -0.000002543 -0.000000931 20 6 -0.000001097 -0.000000674 -0.000000547 21 6 -0.000001151 -0.000000874 -0.000000570 22 6 -0.000001633 -0.000001415 -0.000000668 23 6 -0.000001689 -0.000001951 -0.000000619 24 6 -0.000001712 -0.000001668 -0.000000929 25 6 -0.000001340 -0.000001133 -0.000000613 26 6 0.000000552 0.000000715 0.000000222 27 6 0.000000358 0.000000443 0.000000350 28 6 0.000000642 0.000000861 0.000000121 29 6 0.000001120 0.000001238 0.000000556 30 6 0.000001317 0.000001463 0.000000713 31 6 0.000001226 0.000001228 0.000000300 32 1 0.000001742 -0.000001591 0.000001092 33 1 0.000002060 0.000000522 0.000001022 34 1 -0.000000279 -0.000000303 -0.000000192 35 1 0.000000242 0.000001398 0.000000024 36 1 -0.000000707 0.000000515 -0.000000478 37 1 -0.000000990 -0.000000556 -0.000000494 38 1 -0.000001564 -0.000001658 -0.000000703 39 1 -0.000001793 -0.000002083 -0.000000801 40 1 -0.000001272 -0.000000960 -0.000000571 41 1 0.000000159 0.000000007 0.000000111 42 1 0.000001345 0.000001454 0.000000604 43 1 0.000001647 0.000001953 0.000000703 44 1 0.000001176 0.000000611 0.000000528 45 1 0.000000589 -0.000000147 0.000000255 46 1 -0.000000878 0.000000760 -0.000000547 47 1 -0.000000842 0.000001579 -0.000000596 48 1 -0.000000374 0.000001396 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000070 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.64D-11 DEPred=-2.66D-11 R=-6.15D-01 Trust test=-6.15D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.13082833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35476 0.64524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 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-0.00000 -0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 -0.00000 -0.00000 0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 0.00000 0.03043 D106 -3.13424 0.00000 0.00000 -0.00000 0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 -0.00000 0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.114645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900802 8.090839 6.694009 2 9 0 -1.723567 11.016851 3.033708 3 9 0 2.311080 9.211223 -0.086312 4 8 0 1.182468 8.320947 4.470129 5 7 0 1.081536 11.278819 4.989412 6 7 0 2.355161 11.067795 5.378236 7 7 0 2.183458 13.004703 4.225257 8 7 0 -0.474356 7.323293 6.509528 9 7 0 3.564424 4.011029 12.041785 10 6 0 2.971851 12.129518 4.897505 11 6 0 1.001226 12.430687 4.301018 12 6 0 0.044783 10.309817 5.235368 13 6 0 0.064245 9.133170 4.230340 14 6 0 -1.252293 8.309446 4.388236 15 6 0 -1.246137 7.079332 3.480129 16 6 0 -1.420545 7.885672 5.816485 17 6 0 -2.169511 7.368998 8.064573 18 6 0 -0.874060 7.026974 7.792590 19 6 0 2.813721 4.524078 11.323213 20 6 0 0.071478 6.388578 8.713489 21 6 0 -0.191069 6.311956 10.084732 22 6 0 0.701818 5.700184 10.942721 23 6 0 1.886970 5.155130 10.439306 24 6 0 2.162992 5.231904 9.071958 25 6 0 1.260680 5.843345 8.221579 26 6 0 0.183185 9.635529 2.803988 27 6 0 1.216691 9.193191 1.985000 28 6 0 1.305863 9.653687 0.684412 29 6 0 0.399079 10.549149 0.148836 30 6 0 -0.633362 11.001705 0.958260 31 6 0 -0.719153 10.539123 2.255745 32 1 0 4.028209 12.281041 5.043819 33 1 0 0.073639 12.798909 3.895199 34 1 0 1.028591 7.882513 5.322464 35 1 0 -2.084132 8.959727 4.117381 36 1 0 -2.727622 7.220854 8.972579 37 1 0 -1.093668 6.747429 10.489821 38 1 0 0.493883 5.647051 12.001425 39 1 0 3.079484 4.810982 8.684758 40 1 0 1.467163 5.898139 7.163154 41 1 0 1.944554 8.498198 2.371681 42 1 0 0.505970 10.884645 -0.871747 43 1 0 -1.366769 11.708207 0.598875 44 1 0 -0.910047 10.827566 5.197709 45 1 0 0.190142 9.913115 6.237515 46 1 0 -0.388025 6.452608 3.714422 47 1 0 -2.155317 6.497327 3.620378 48 1 0 -1.183266 7.378032 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831691 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655286 4.216188 4.777815 0.000000 5 N 5.378466 3.429579 5.616912 3.004805 0.000000 6 N 6.182125 4.704830 5.771489 3.121705 1.348271 7 N 7.489360 4.542707 5.744250 4.795782 2.185598 8 N 2.551627 5.223431 7.404596 2.810610 4.514172 9 N 9.329668 12.577355 13.255325 9.032114 10.426960 10 C 7.350266 5.172883 5.813045 4.229629 2.074951 11 C 6.307655 3.321070 5.597261 4.117209 1.344297 12 C 3.965850 2.911060 5.887554 2.415683 1.440250 13 C 3.993448 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790717 2.436165 3.824310 15 C 3.753677 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230193 9.481899 5.006196 5.942443 18 C 2.538971 6.267994 8.774574 4.116117 5.455305 19 C 8.173560 11.465557 12.345009 8.002622 9.420405 20 C 3.976234 7.543409 9.508924 4.793167 6.229240 21 C 4.690851 8.614032 10.868148 6.119348 7.228523 22 C 6.061819 9.833714 11.685747 6.999562 8.167450 23 C 6.750437 10.111313 11.288065 6.793365 8.237090 24 C 6.282528 9.221249 9.986532 5.628538 7.375766 25 C 4.970174 7.911063 9.025907 4.496444 6.326404 26 C 5.198972 2.365698 3.614112 2.345787 2.878110 27 C 6.351669 3.615334 2.342722 2.633980 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731222 3.612043 2.345440 4.924648 4.942604 30 C 6.820062 2.344410 3.600930 4.776706 4.389516 31 C 5.518322 1.357313 4.053500 3.666056 3.355975 32 H 8.263905 6.222673 6.220174 4.910165 3.112923 33 H 6.232701 2.673545 5.807758 4.648891 2.126930 34 H 4.167094 4.757821 5.715340 0.970761 3.413008 35 H 2.839178 2.352895 6.087049 3.347110 4.019960 36 H 2.445147 7.119544 10.555264 6.063915 6.844150 37 H 4.413465 8.615008 11.380562 6.625213 7.451142 38 H 6.757562 10.685120 12.732593 8.021489 9.012796 39 H 7.105235 9.670392 9.842979 5.803587 7.712348 40 H 4.909903 7.309877 8.015203 3.633653 5.815977 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755120 4.498988 2.583733 5.963711 5.902528 43 H 7.251846 2.556108 4.497887 5.740971 5.045333 44 H 3.700230 2.319601 6.396023 3.345315 2.052662 45 H 3.617046 3.891644 6.706848 2.577472 2.053653 46 H 4.227977 4.804098 5.416706 2.555040 5.203606 47 H 3.541502 4.577848 6.407300 3.897239 5.934151 48 H 4.647014 3.727068 4.682896 3.259811 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827762 6.675350 0.000000 9 N 9.780755 11.995473 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830594 0.000000 11 C 2.202501 1.316399 5.756764 11.720926 2.080831 12 C 2.435732 3.585620 3.288208 9.919169 3.463119 13 C 3.210721 4.413599 2.959805 9.975283 4.228165 14 C 4.647829 5.820343 2.465272 10.012691 5.718015 15 C 5.699122 6.886752 3.135669 10.288729 6.730880 16 C 4.957210 6.459515 1.300712 8.866631 6.176399 17 C 6.431964 8.090109 2.300827 7.744172 7.689374 18 C 5.708345 7.603127 1.376160 6.844832 7.014877 19 C 8.852868 11.076968 6.466732 1.158931 9.957784 20 C 6.183380 8.269087 2.455417 5.378752 7.478789 21 C 7.159078 9.206775 3.726277 4.819548 8.411624 22 C 7.906218 10.033722 4.865292 3.500815 9.112300 23 C 7.797003 10.015894 5.071485 2.586650 8.973886 24 C 6.909279 9.160095 4.230315 3.503487 8.102925 25 C 6.047923 8.252707 2.851617 4.822716 7.313929 26 C 3.660002 4.168025 4.416992 11.331579 4.287126 27 C 4.040335 4.525596 5.179528 11.554462 4.492804 28 C 5.013254 4.953491 6.521648 12.881406 5.162887 29 C 5.607305 5.082417 7.185223 13.935877 5.627306 30 C 5.335899 4.756022 6.661274 13.759923 5.457762 31 C 4.413711 4.287565 5.338179 12.519251 4.809549 32 H 2.093536 2.144024 6.855704 10.843419 1.077154 33 H 3.225135 2.145373 6.092404 12.481157 3.138843 34 H 3.450930 5.364179 1.995169 8.158929 4.689765 35 H 5.073561 5.880968 3.315367 10.917508 6.018233 36 H 7.317987 8.950346 3.339809 7.701484 8.554835 37 H 7.529162 9.441282 4.069140 5.620881 8.761811 38 H 8.758736 10.837827 5.823076 3.479428 9.931183 39 H 7.113751 9.371611 4.865502 3.484928 8.241107 40 H 5.540741 7.723184 2.495553 5.635666 6.799069 41 H 3.976279 4.878669 4.934907 10.782837 4.541102 42 H 6.520379 5.769581 8.253938 14.945236 6.396448 43 H 6.091402 5.237906 7.413480 14.645935 6.122037 44 H 3.279006 3.905811 3.767045 10.645537 4.105402 45 H 2.599798 4.192899 2.687514 8.939237 3.800785 46 H 5.620791 7.057154 2.928849 9.535625 6.701921 47 H 6.657601 7.844539 3.443114 10.479371 7.722725 48 H 5.898794 6.796930 4.135817 11.232189 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059646 4.642834 4.775281 3.903996 4.685473 18 C 6.701335 4.261539 4.243360 3.657516 4.328799 19 C 10.728971 8.843283 8.894504 8.885685 9.193788 20 C 7.539324 5.241579 5.256564 4.914257 5.440708 21 C 8.503633 6.289264 6.503718 6.129130 6.732222 22 C 9.460524 7.365750 7.566237 7.320387 7.834976 23 C 9.560170 7.552842 7.595946 7.511335 7.870773 24 C 8.714014 6.707565 6.562460 6.562979 6.804683 25 C 7.670149 5.508651 5.308898 5.204922 5.503921 26 C 3.274630 2.526941 1.516902 2.515737 3.005706 27 C 3.986445 3.631132 2.524537 3.557026 3.573420 28 C 4.569943 4.767812 3.792909 4.697814 4.577776 29 C 4.598194 5.104470 4.333103 5.071075 5.083686 30 C 3.985963 4.385458 3.832047 4.404096 4.703224 31 C 3.274273 3.084532 2.547438 3.131009 3.707692 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707064 5.884526 34 H 4.661543 2.620547 1.920115 2.501497 3.035406 35 H 4.647657 2.757701 2.158324 1.090038 2.155043 36 H 7.929070 5.585218 5.825831 4.937391 5.690504 37 H 8.659635 6.449492 6.798061 6.300350 7.019202 38 H 10.274793 8.229374 8.528035 8.252159 8.814283 39 H 9.033063 7.165534 6.900349 7.033040 7.137546 40 H 7.147244 5.020201 4.586393 4.572747 4.724605 41 H 4.480701 3.884816 2.719074 3.784436 3.663652 42 H 5.421534 6.151421 5.412401 6.114782 6.040622 43 H 4.453678 5.044308 4.676126 5.091555 5.453682 44 H 2.650852 1.086822 2.180831 2.667079 4.136701 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165350 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192422 5.727869 10.277346 6.743691 27 C 4.831656 7.194112 6.541547 10.561882 7.379020 28 C 6.074319 8.471411 7.885295 11.906747 8.755040 29 C 6.521302 8.908978 8.511966 12.922797 9.527379 30 C 5.825089 8.127483 7.909771 12.699381 9.051039 31 C 4.495734 6.774637 6.558646 11.440321 7.717161 32 H 7.043097 8.465510 7.693712 10.053668 7.990202 33 H 5.483049 7.204119 7.028729 11.452348 8.019243 34 H 2.498467 4.243904 3.233195 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667281 3.396724 40 H 3.755351 4.025094 2.674281 4.583378 2.142896 41 H 4.854458 7.114045 6.284532 9.832548 6.940997 42 H 7.578770 9.968741 9.584198 13.946311 10.596233 43 H 6.468239 8.672356 8.596874 13.568332 9.808872 44 H 3.049301 4.665496 4.602087 9.545796 5.747061 45 H 2.623377 3.921561 3.446825 7.860612 4.308932 46 H 2.745622 4.789288 4.146996 8.477270 5.020549 47 H 2.700051 4.528894 4.396532 9.376498 5.559696 48 H 3.427317 5.715034 5.377689 10.154614 6.478365 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012206 9.055103 9.015262 7.911953 6.700146 27 C 8.711427 9.628445 9.393110 8.173877 7.079430 28 C 10.088310 11.010356 10.757912 9.520387 8.445688 29 C 10.817768 11.836893 11.713370 10.535966 9.383823 30 C 10.270436 11.383245 11.420366 10.341291 9.107792 31 C 8.912960 10.044801 10.136565 9.106816 7.846098 32 H 8.879363 9.442966 9.191018 8.330383 7.694239 33 H 8.970003 10.022677 10.224523 9.403393 8.276866 34 H 5.160757 6.037932 5.861528 4.729831 3.552033 35 H 6.797327 8.060484 8.379222 7.515488 6.143618 36 H 2.914976 4.237329 5.264311 5.280521 4.285801 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296487 9.101428 8.733041 7.457218 6.460436 42 H 11.892846 12.903436 12.754390 11.557530 10.424629 43 H 10.976488 12.139626 12.262289 11.233648 9.970241 44 H 6.692583 7.867230 8.214267 7.467584 6.220797 45 H 5.283442 6.336368 6.570594 5.817211 4.652483 46 H 6.374906 7.348619 7.216864 6.058135 4.837757 47 H 6.758735 7.900339 8.039861 7.068862 5.767823 48 H 7.786847 8.873846 8.856183 7.736195 6.466012 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176852 5.176469 5.772226 6.334895 6.329198 33 H 3.348091 4.237526 4.660467 4.382073 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235673 8.262807 9.533173 9.935403 9.105496 37 H 8.309242 9.146119 10.504767 11.118333 10.448033 38 H 10.029823 10.650180 12.032756 12.826668 12.324548 39 H 8.139303 8.219520 9.518564 10.628880 10.573979 40 H 5.883792 6.142751 7.490277 8.483711 8.304173 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395165 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185176 5.163149 5.223260 4.252036 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324556 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774521 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417800 5.331266 5.207683 0.000000 35 H 2.797025 7.017844 4.409609 3.507372 0.000000 36 H 7.756334 9.310312 8.046213 5.279230 5.197182 37 H 9.072884 9.301259 9.026187 5.700349 6.817864 38 H 10.971878 10.242537 10.818344 7.063407 8.931861 39 H 9.411347 8.364108 9.786826 4.994545 8.045865 40 H 7.099392 7.196664 7.761576 2.741938 5.591220 41 H 3.357700 5.078567 4.931282 3.150425 4.414837 42 H 3.376614 7.024957 5.155103 6.903201 5.941829 43 H 2.128704 7.013662 3.759010 6.533451 4.522016 44 H 2.962228 5.150014 2.559367 3.528062 2.456503 45 H 4.131972 4.665055 3.718578 2.379844 3.252113 46 H 4.351665 7.432432 6.365637 2.576282 3.053653 47 H 4.501212 8.585659 6.689821 3.866926 2.513065 48 H 3.200021 7.615998 5.753004 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279466 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187349 8.843087 10.147190 7.398552 5.472333 42 H 10.990461 12.196747 13.897882 11.612027 9.505198 43 H 9.597248 11.068636 13.046754 11.520520 9.212916 44 H 5.528254 6.684885 8.665985 8.017179 5.814925 45 H 4.821016 5.454526 7.177341 6.353665 4.313655 46 H 5.806215 6.818423 8.372640 6.278757 3.955112 47 H 5.431121 6.955494 8.830809 7.476285 5.102220 48 H 6.719071 8.079679 9.865096 7.988533 5.618504 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704615 0.000000 45 H 4.474888 7.182285 6.118871 1.768568 0.000000 46 H 3.380579 6.440119 6.187559 4.648968 4.321502 47 H 4.729871 6.819839 6.074912 4.773850 4.900836 48 H 3.322963 5.107478 4.707069 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246517143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848246368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000013 0.000016 -0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1368 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3333 2866. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000226 0.000001159 -0.000000226 2 9 0.000001275 0.000001508 0.000000495 3 9 0.000000551 0.000000453 0.000000234 4 8 -0.000000061 -0.000000133 -0.000000004 5 7 0.000001406 -0.000000192 0.000000720 6 7 0.000001018 -0.000000867 0.000000636 7 7 0.000002101 -0.000000426 0.000001133 8 7 -0.000000573 0.000000137 -0.000000378 9 7 -0.000002343 -0.000003057 -0.000000987 10 6 0.000001697 -0.000001185 0.000001054 11 6 0.000001735 -0.000000158 0.000001027 12 6 0.000000881 0.000000258 0.000000430 13 6 0.000000315 0.000000400 0.000000100 14 6 -0.000000073 0.000000996 -0.000000122 15 6 -0.000000588 0.000001211 -0.000000417 16 6 -0.000000303 0.000000704 -0.000000220 17 6 -0.000000702 0.000000520 -0.000000386 18 6 -0.000000773 -0.000000017 -0.000000420 19 6 -0.000002029 -0.000002585 -0.000000842 20 6 -0.000001108 -0.000000686 -0.000000485 21 6 -0.000001220 -0.000000884 -0.000000551 22 6 -0.000001535 -0.000001502 -0.000000682 23 6 -0.000001722 -0.000001933 -0.000000759 24 6 -0.000001621 -0.000001719 -0.000000716 25 6 -0.000001323 -0.000001088 -0.000000649 26 6 0.000000653 0.000000707 0.000000224 27 6 0.000000406 0.000000457 0.000000249 28 6 0.000000770 0.000000658 0.000000367 29 6 0.000001128 0.000001293 0.000000455 30 6 0.000001264 0.000001565 0.000000596 31 6 0.000001023 0.000001252 0.000000530 32 1 0.000001760 -0.000001561 0.000001065 33 1 0.000002007 0.000000518 0.000001027 34 1 -0.000000282 -0.000000279 -0.000000138 35 1 0.000000269 0.000001417 0.000000013 36 1 -0.000000732 0.000000534 -0.000000446 37 1 -0.000001009 -0.000000590 -0.000000500 38 1 -0.000001585 -0.000001675 -0.000000687 39 1 -0.000001817 -0.000002030 -0.000000799 40 1 -0.000001264 -0.000000923 -0.000000601 41 1 0.000000101 0.000000034 0.000000046 42 1 0.000001340 0.000001479 0.000000552 43 1 0.000001649 0.000001967 0.000000701 44 1 0.000001055 0.000000628 0.000000511 45 1 0.000000590 -0.000000128 0.000000323 46 1 -0.000000868 0.000000752 -0.000000536 47 1 -0.000000839 0.000001584 -0.000000600 48 1 -0.000000398 0.000001425 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003057 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000022 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.68D-11 DEPred=-5.11D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.56793216D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83542 0.16458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 -0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 0.00000 -0.00000 0.00000 0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 -0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 -0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 -0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 -0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 -0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R51 2.04072 0.00000 -0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 -0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 -0.00000 0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 -0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 -0.00000 -0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 -0.00000 0.00000 0.00000 1.78302 A7 1.78457 -0.00000 -0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A13 2.13790 0.00000 -0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 -0.00000 -0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 -0.00000 0.00000 0.00000 1.88177 A17 1.88237 0.00000 0.00000 -0.00000 0.00000 1.88237 A18 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89982 -0.00000 -0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 -0.00000 0.00000 1.91693 A22 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 -0.00000 0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 -0.00000 0.00000 1.91346 A27 1.94020 -0.00000 -0.00000 0.00000 0.00000 1.94020 A28 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 -0.00000 0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A33 1.91630 0.00000 -0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 -0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 0.00000 1.89566 A38 1.89507 -0.00000 -0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 -0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 -0.00000 0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 -0.00000 -0.00000 -0.00000 2.10801 A44 2.24578 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 -0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 0.00000 2.09075 A57 2.09392 -0.00000 -0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 -0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 -0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 -0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 A73 2.07431 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-0.00330 D115 0.00517 -0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.192583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090835 6.694008 2 9 0 -1.723566 11.016853 3.033709 3 9 0 2.311077 9.211220 -0.086314 4 8 0 1.182466 8.320945 4.470128 5 7 0 1.081540 11.278817 4.989411 6 7 0 2.355164 11.067790 5.378235 7 7 0 2.183465 13.004699 4.225257 8 7 0 -0.474357 7.323295 6.509529 9 7 0 3.564427 4.011037 12.041787 10 6 0 2.971856 12.129512 4.897504 11 6 0 1.001232 12.430685 4.301018 12 6 0 0.044785 10.309816 5.235368 13 6 0 0.064244 9.133170 4.230340 14 6 0 -1.252295 8.309448 4.388236 15 6 0 -1.246141 7.079335 3.480129 16 6 0 -1.420546 7.885672 5.816486 17 6 0 -2.169514 7.368994 8.064572 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813724 4.524084 11.323215 20 6 0 0.071477 6.388578 8.713489 21 6 0 -0.191075 6.311944 10.084731 22 6 0 0.701812 5.700175 10.942719 23 6 0 1.886972 5.155134 10.439307 24 6 0 2.162999 5.231919 9.071961 25 6 0 1.260686 5.843358 8.221582 26 6 0 0.183184 9.635528 2.803988 27 6 0 1.216689 9.193189 1.984999 28 6 0 1.305861 9.653685 0.684411 29 6 0 0.399077 10.549148 0.148836 30 6 0 -0.633363 11.001706 0.958261 31 6 0 -0.719153 10.539124 2.255745 32 1 0 4.028215 12.281033 5.043819 33 1 0 0.073646 12.798908 3.895199 34 1 0 1.028590 7.882513 5.322464 35 1 0 -2.084132 8.959730 4.117383 36 1 0 -2.727626 7.220848 8.972577 37 1 0 -1.093681 6.747407 10.489818 38 1 0 0.493872 5.647033 12.001423 39 1 0 3.079496 4.811008 8.684762 40 1 0 1.467174 5.898162 7.163158 41 1 0 1.944551 8.498195 2.371680 42 1 0 0.505967 10.884645 -0.871748 43 1 0 -1.366769 11.708209 0.598876 44 1 0 -0.910044 10.827568 5.197709 45 1 0 0.190144 9.913115 6.237514 46 1 0 -0.388029 6.452609 3.714420 47 1 0 -2.155322 6.497330 3.620379 48 1 0 -1.183272 7.378034 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378471 3.429579 5.616912 3.004804 0.000000 6 N 6.182130 4.704831 5.771489 3.121704 1.348271 7 N 7.489366 4.542709 5.744250 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329669 12.577353 13.255324 9.032113 10.426954 10 C 7.350271 5.172884 5.813045 4.229628 2.074951 11 C 6.307662 3.321072 5.597260 4.117208 1.344296 12 C 3.965855 2.911059 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230195 9.481900 5.006197 5.942447 18 C 2.538971 6.267994 8.774575 4.116117 5.455306 19 C 8.173561 11.465555 12.345008 8.002622 9.420400 20 C 3.976234 7.543408 9.508924 4.793167 6.229239 21 C 4.690851 8.614035 10.868151 6.119352 7.228531 22 C 6.061819 9.833716 11.685749 6.999565 8.167455 23 C 6.750438 10.111312 11.288065 6.793364 8.237086 24 C 6.282529 9.221244 9.986529 5.628534 7.375753 25 C 4.970175 7.911058 9.025904 4.496439 6.326392 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344410 3.600930 4.776706 4.389517 31 C 5.518324 1.357313 4.053500 3.666055 3.355975 32 H 8.263910 6.222674 6.220175 4.910164 3.112923 33 H 6.232708 2.673547 5.807757 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087050 3.347109 4.019960 36 H 2.445146 7.119547 10.555264 6.063916 6.844155 37 H 4.413465 8.615016 11.380568 6.625220 7.451157 38 H 6.757562 10.685125 12.732597 8.021494 9.012805 39 H 7.105235 9.670384 9.842973 5.803579 7.712328 40 H 4.909904 7.309868 8.015196 3.633641 5.815956 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755121 4.498988 2.583733 5.963711 5.902528 43 H 7.251848 2.556108 4.497887 5.740971 5.045333 44 H 3.700237 2.319600 6.396022 3.345315 2.052662 45 H 3.617051 3.891644 6.706848 2.577473 2.053653 46 H 4.227975 4.804097 5.416704 2.555039 5.203606 47 H 3.541497 4.577847 6.407300 3.897239 5.934151 48 H 4.647011 3.727067 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675348 0.000000 9 N 9.780747 11.995464 7.608464 0.000000 10 C 1.318584 1.356256 6.129823 10.830584 0.000000 11 C 2.202501 1.316399 5.756762 11.720919 2.080831 12 C 2.435731 3.585620 3.288207 9.919166 3.463119 13 C 3.210721 4.413599 2.959804 9.975282 4.228165 14 C 4.647828 5.820343 2.465272 10.012691 5.718015 15 C 5.699121 6.886752 3.135671 10.288732 6.730880 16 C 4.957209 6.459516 1.300712 8.866631 6.176399 17 C 6.431967 8.090113 2.300827 7.744172 7.689378 18 C 5.708345 7.603127 1.376160 6.844832 7.014877 19 C 8.852861 11.076961 6.466732 1.158931 9.957775 20 C 6.183378 8.269085 2.455417 5.378752 7.478787 21 C 7.159085 9.206782 3.726278 4.819548 8.411631 22 C 7.906222 10.033727 4.865293 3.500815 9.112305 23 C 7.796997 10.015888 5.071485 2.586650 8.973879 24 C 6.909263 9.160080 4.230314 3.503487 8.102908 25 C 6.047908 8.252692 2.851616 4.822716 7.313913 26 C 3.660003 4.168026 4.416992 11.331578 4.287127 27 C 4.040335 4.525596 5.179528 11.554461 4.492804 28 C 5.013254 4.953491 6.521648 12.881405 5.162888 29 C 5.607306 5.082418 7.185223 13.935876 5.627308 30 C 5.335900 4.756024 6.661273 13.759922 5.457764 31 C 4.413712 4.287567 5.338179 12.519249 4.809550 32 H 2.093536 2.144024 6.855700 10.843408 1.077154 33 H 3.225135 2.145373 6.092403 12.481152 3.138843 34 H 3.450927 5.364177 1.995169 8.158928 4.689763 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317992 8.950351 3.339809 7.701485 8.554840 37 H 7.529178 9.441299 4.069142 5.620881 8.761828 38 H 8.758746 10.837838 5.823077 3.479428 9.931193 39 H 7.113726 9.371587 4.865501 3.484929 8.241081 40 H 5.540716 7.723160 2.495552 5.635666 6.799042 41 H 3.976279 4.878668 4.934906 10.782837 4.541101 42 H 6.520380 5.769583 8.253938 14.945235 6.396450 43 H 6.091403 5.237908 7.413479 14.645933 6.122039 44 H 3.279006 3.905811 3.767045 10.645534 4.105402 45 H 2.599798 4.192899 2.687512 8.939234 3.800785 46 H 5.620790 7.057153 2.928852 9.535629 6.701920 47 H 6.657601 7.844540 3.443116 10.479375 7.722725 48 H 5.898794 6.796930 4.135819 11.232193 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477733 17 C 7.059651 4.642838 4.775283 3.903996 4.685471 18 C 6.701336 4.261540 4.243361 3.657516 4.328800 19 C 10.728965 8.843280 8.894503 8.885685 9.193791 20 C 7.539323 5.241579 5.256564 4.914257 5.440710 21 C 8.503641 6.289271 6.503722 6.129131 6.732222 22 C 9.460529 7.365755 7.566240 7.320388 7.834977 23 C 9.560166 7.552840 7.595946 7.511335 7.870776 24 C 8.714001 6.707557 6.562456 6.562979 6.804687 25 C 7.670137 5.508642 5.308893 5.204921 5.503926 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631132 2.524537 3.557025 3.573419 28 C 4.569942 4.767812 3.792909 4.697814 4.577776 29 C 4.598194 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084531 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929076 5.585223 5.825833 4.937391 5.690501 37 H 8.659651 6.449505 6.798068 6.300352 7.019200 38 H 10.274803 8.229382 8.528040 8.252161 8.814283 39 H 9.033043 7.165521 6.900341 7.033039 7.137552 40 H 7.147223 5.020185 4.586384 4.572745 4.724611 41 H 4.480700 3.884816 2.719074 3.784435 3.663652 42 H 5.421534 6.151421 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453682 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192424 5.727869 10.277345 6.743691 27 C 4.831656 7.194113 6.541548 10.561881 7.379020 28 C 6.074319 8.471411 7.885295 11.906746 8.755040 29 C 6.521303 8.908979 8.511967 12.922796 9.527379 30 C 5.825090 8.127484 7.909772 12.699380 9.051039 31 C 4.495734 6.774639 6.558647 11.440320 7.717161 32 H 7.043097 8.465514 7.693712 10.053659 7.990199 33 H 5.483050 7.204124 7.028730 11.452343 8.019243 34 H 2.498467 4.243905 3.233196 7.104559 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158811 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025095 2.674281 4.583378 2.142896 41 H 4.854457 7.114046 6.284532 9.832548 6.940997 42 H 7.578770 9.968741 9.584199 13.946311 10.596234 43 H 6.468240 8.672358 8.596874 13.568331 9.808872 44 H 3.049303 4.665501 4.602089 9.545793 5.747062 45 H 2.623378 3.921565 3.446826 7.860609 4.308932 46 H 2.745622 4.789286 4.146997 8.477274 5.020551 47 H 2.700051 4.528890 4.396532 9.376502 5.559697 48 H 3.427317 5.715033 5.377690 10.154618 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055106 9.015261 7.911949 6.700141 27 C 8.711431 9.628448 9.393110 8.173873 7.079426 28 C 10.088313 11.010359 10.757912 9.520383 8.445684 29 C 10.817771 11.836896 11.713370 10.535962 9.383819 30 C 10.270439 11.383248 11.420365 10.341286 9.107788 31 C 8.912964 10.044804 10.136564 9.106811 7.846093 32 H 8.879371 9.442970 9.191010 8.330364 7.694222 33 H 8.970010 10.022682 10.224520 9.403382 8.276855 34 H 5.160761 6.037935 5.861527 4.729826 3.552028 35 H 6.797328 8.060484 8.379222 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296490 9.101431 8.733041 7.457214 6.460432 42 H 11.892850 12.903438 12.754389 11.557526 10.424625 43 H 10.976491 12.139629 12.262288 11.233644 9.970237 44 H 6.692589 7.867235 8.214266 7.467577 6.220789 45 H 5.283449 6.336373 6.570592 5.817202 4.652473 46 H 6.374906 7.348620 7.216868 6.058141 4.837763 47 H 6.758733 7.900338 8.039864 7.068869 5.767829 48 H 7.786847 8.873847 8.856186 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176852 5.176470 5.772227 6.334897 6.329200 33 H 3.348091 4.237525 4.660466 4.382073 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235675 8.262808 9.533174 9.935404 9.105497 37 H 8.309249 9.146126 10.504774 11.118340 10.448040 38 H 10.029827 10.650185 12.032761 12.826673 12.324553 39 H 8.139296 8.219513 9.518557 10.628873 10.573972 40 H 5.883783 6.142742 7.490270 8.483703 8.304166 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223259 4.252035 45 H 3.444736 4.433506 5.670016 6.125373 5.452863 46 H 3.359486 3.616185 4.721981 5.487673 5.324554 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774522 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331264 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756335 9.310317 8.046219 5.279231 5.197182 37 H 9.072891 9.301277 9.026203 5.700356 6.817867 38 H 10.971883 10.242548 10.818354 7.063412 8.931862 39 H 9.411339 8.364079 9.786808 4.994538 8.045863 40 H 7.099384 7.196636 7.761558 2.741926 5.591219 41 H 3.357700 5.078567 4.931281 3.150425 4.414837 42 H 3.376614 7.024960 5.155103 6.903201 5.941830 43 H 2.128704 7.013665 3.759011 6.533450 4.522017 44 H 2.962227 5.150014 2.559367 3.528062 2.456503 45 H 4.131972 4.665055 3.718577 2.379844 3.252112 46 H 4.351663 7.432431 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866926 2.513065 48 H 3.200020 7.615998 5.753004 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756032 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843093 10.147194 7.398545 5.472324 42 H 10.990462 12.196754 13.897886 11.612020 9.505191 43 H 9.597249 11.068643 13.046758 11.520513 9.212908 44 H 5.528260 6.684898 8.665993 8.017167 5.814912 45 H 4.821021 5.454540 7.177350 6.353651 4.313638 46 H 5.806213 6.818421 8.372641 6.278765 3.955121 47 H 5.431117 6.955488 8.830805 7.476295 5.102231 48 H 6.719069 8.079678 9.865096 7.988539 5.618510 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182285 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187558 4.648969 4.321503 47 H 4.729871 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107478 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246539891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848269122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2833 28. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3020 760. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001174 -0.000000237 2 9 0.000001243 0.000001531 0.000000511 3 9 0.000000554 0.000000451 0.000000240 4 8 -0.000000049 -0.000000145 -0.000000001 5 7 0.000001263 -0.000000253 0.000000682 6 7 0.000001126 -0.000000892 0.000000727 7 7 0.000002118 -0.000000567 0.000001132 8 7 -0.000000601 0.000000077 -0.000000326 9 7 -0.000002340 -0.000003072 -0.000000984 10 6 0.000001685 -0.000001005 0.000000990 11 6 0.000001819 -0.000000038 0.000001035 12 6 0.000000833 0.000000196 0.000000412 13 6 0.000000318 0.000000437 0.000000125 14 6 -0.000000044 0.000000992 -0.000000111 15 6 -0.000000582 0.000001205 -0.000000413 16 6 -0.000000330 0.000000717 -0.000000232 17 6 -0.000000614 0.000000507 -0.000000389 18 6 -0.000000775 -0.000000019 -0.000000386 19 6 -0.000001917 -0.000002660 -0.000000736 20 6 -0.000001103 -0.000000672 -0.000000523 21 6 -0.000001202 -0.000000864 -0.000000622 22 6 -0.000001618 -0.000001437 -0.000000642 23 6 -0.000001782 -0.000001896 -0.000000782 24 6 -0.000001647 -0.000001713 -0.000000866 25 6 -0.000001391 -0.000001077 -0.000000626 26 6 0.000000592 0.000000736 0.000000254 27 6 0.000000441 0.000000450 0.000000217 28 6 0.000000696 0.000000741 0.000000303 29 6 0.000001132 0.000001275 0.000000499 30 6 0.000001313 0.000001525 0.000000591 31 6 0.000001061 0.000001252 0.000000433 32 1 0.000001718 -0.000001581 0.000001069 33 1 0.000002021 0.000000503 0.000001030 34 1 -0.000000282 -0.000000288 -0.000000127 35 1 0.000000255 0.000001422 0.000000008 36 1 -0.000000729 0.000000540 -0.000000449 37 1 -0.000000995 -0.000000566 -0.000000486 38 1 -0.000001559 -0.000001665 -0.000000663 39 1 -0.000001799 -0.000002072 -0.000000791 40 1 -0.000001267 -0.000000950 -0.000000587 41 1 0.000000127 0.000000018 0.000000062 42 1 0.000001337 0.000001464 0.000000587 43 1 0.000001652 0.000001955 0.000000704 44 1 0.000001062 0.000000619 0.000000514 45 1 0.000000605 -0.000000122 0.000000332 46 1 -0.000000870 0.000000754 -0.000000536 47 1 -0.000000845 0.000001583 -0.000000597 48 1 -0.000000394 0.000001427 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000032 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.14D-11 DEPred=-2.19D-12 R= 5.19D+00 Trust test= 5.19D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.37405197D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 -0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 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 0.000284 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.791568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900786 8.090872 6.694020 2 9 0 -1.723580 11.016834 3.033691 3 9 0 2.311103 9.211234 -0.086299 4 8 0 1.182475 8.320967 4.470141 5 7 0 1.081514 11.278837 4.989415 6 7 0 2.355134 11.067829 5.378263 7 7 0 2.183432 13.004721 4.225256 8 7 0 -0.474354 7.323284 6.509524 9 7 0 3.564410 4.010977 12.041768 10 6 0 2.971822 12.129552 4.897529 11 6 0 1.001205 12.430695 4.301006 12 6 0 0.044765 10.309827 5.235366 13 6 0 0.064245 9.133178 4.230342 14 6 0 -1.252286 8.309440 4.388234 15 6 0 -1.246111 7.079322 3.480135 16 6 0 -1.420540 7.885673 5.816485 17 6 0 -2.169495 7.369032 8.064584 18 6 0 -0.874052 7.026983 7.792592 19 6 0 2.813711 4.524037 11.323199 20 6 0 0.071482 6.388576 8.713487 21 6 0 -0.191035 6.312004 10.084739 22 6 0 0.701847 5.700220 10.942723 23 6 0 1.886965 5.155103 10.439297 24 6 0 2.162958 5.231828 9.071939 25 6 0 1.260651 5.843282 8.221565 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216703 9.193200 1.985008 28 6 0 1.305877 9.653691 0.684418 29 6 0 0.399085 10.549141 0.148833 30 6 0 -0.633365 11.001689 0.958250 31 6 0 -0.719157 10.539113 2.255736 32 1 0 4.028177 12.281086 5.043859 33 1 0 0.073621 12.798903 3.895167 34 1 0 1.028595 7.882526 5.322471 35 1 0 -2.084129 8.959712 4.117371 36 1 0 -2.727601 7.220900 8.972595 37 1 0 -1.093606 6.747529 10.489836 38 1 0 0.493935 5.647126 12.001435 39 1 0 3.079423 4.810857 8.684730 40 1 0 1.467111 5.898040 7.163133 41 1 0 1.944571 8.498217 2.371696 42 1 0 0.505978 10.884634 -0.871751 43 1 0 -1.366777 11.708182 0.598858 44 1 0 -0.910068 10.827569 5.197698 45 1 0 0.190121 9.913130 6.237514 46 1 0 -0.387996 6.452607 3.714439 47 1 0 -2.155288 6.497309 3.620380 48 1 0 -1.183235 7.378015 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831674 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655277 4.216188 4.777815 0.000000 5 N 5.378430 3.429585 5.616915 3.004802 0.000000 6 N 6.182085 4.704840 5.771508 3.121709 1.348271 7 N 7.489324 4.542716 5.744245 4.795773 2.185598 8 N 2.551627 5.223437 7.404593 2.810612 4.514184 9 N 9.329667 12.577373 13.255317 9.032118 10.426995 10 C 7.350227 5.172894 5.813060 4.229627 2.074952 11 C 6.307623 3.321075 5.597249 4.117199 1.344296 12 C 3.965817 2.911061 5.887555 2.415682 1.440250 13 C 3.993435 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753697 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230183 9.481896 5.006187 5.942415 18 C 2.538971 6.267994 8.774570 4.116112 5.455300 19 C 8.173560 11.465573 12.345002 8.002625 9.420437 20 C 3.976234 7.543414 9.508918 4.793165 6.229247 21 C 4.690852 8.614023 10.868129 6.119328 7.228494 22 C 6.061819 9.833711 11.685728 6.999546 8.167435 23 C 6.750436 10.111326 11.288058 6.793366 8.237116 24 C 6.282526 9.221275 9.986538 5.628559 7.375828 25 C 4.970172 7.911088 9.025915 4.496467 6.326463 26 C 5.198963 2.365698 3.614112 2.345787 2.878113 27 C 6.351664 3.615334 2.342722 2.633980 3.659866 28 C 7.500249 4.068766 1.341734 4.015355 4.606999 29 C 7.731216 3.612043 2.345440 4.924648 4.942610 30 C 6.820052 2.344409 3.600930 4.776706 4.389523 31 C 5.518311 1.357313 4.053500 3.666056 3.355981 32 H 8.263864 6.222686 6.220197 4.910165 3.112924 33 H 6.232674 2.673545 5.807733 4.648878 2.126930 34 H 4.167084 4.757822 5.715338 0.970761 3.413012 35 H 2.839178 2.352894 6.087049 3.347110 4.019962 36 H 2.445148 7.119533 10.555260 6.063904 6.844116 37 H 4.413467 8.614983 11.380532 6.625178 7.451076 38 H 6.757564 10.685109 12.732567 8.021465 9.012759 39 H 7.105232 9.670431 9.842996 5.803623 7.712441 40 H 4.909898 7.309915 8.015226 3.633704 5.816074 41 H 6.505836 4.498556 2.585436 2.239571 3.915248 42 H 8.755115 4.498988 2.583733 5.963711 5.902534 43 H 7.251836 2.556107 4.497887 5.740971 5.045341 44 H 3.700196 2.319601 6.396022 3.345315 2.052662 45 H 3.617005 3.891644 6.706849 2.577472 2.053653 46 H 4.227994 4.804100 5.416711 2.555041 5.203606 47 H 3.541535 4.577847 6.407301 3.897240 5.934151 48 H 4.647033 3.727071 4.682895 3.259808 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675360 0.000000 9 N 9.780787 11.995515 7.608463 0.000000 10 C 1.318584 1.356256 6.129834 10.830630 0.000000 11 C 2.202500 1.316399 5.756776 11.720966 2.080831 12 C 2.435732 3.585620 3.288222 9.919199 3.463119 13 C 3.210727 4.413596 2.959810 9.975292 4.228168 14 C 4.647832 5.820342 2.465270 10.012688 5.718017 15 C 5.699127 6.886751 3.135654 10.288703 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431927 8.090081 2.300827 7.744171 7.689339 18 C 5.708333 7.603121 1.376160 6.844832 7.014866 19 C 8.852896 11.077005 6.466732 1.158931 9.957815 20 C 6.183380 8.269094 2.455416 5.378751 7.478790 21 C 7.159033 9.206741 3.726274 4.819549 8.411579 22 C 7.906188 10.033703 4.865289 3.500815 9.112270 23 C 7.797024 10.015922 5.071484 2.586650 8.973909 24 C 6.909348 9.160165 4.230316 3.503487 8.102997 25 C 6.047987 8.252770 2.851619 4.822717 7.313994 26 C 3.660016 4.168024 4.416995 11.331586 4.287136 27 C 4.040351 4.525591 5.179528 11.554462 4.492815 28 C 5.013273 4.953488 6.521647 12.881404 5.162903 29 C 5.607325 5.082420 7.185223 13.935880 5.627325 30 C 5.335917 4.756029 6.661276 13.759932 5.457780 31 C 4.413726 4.287570 5.338183 12.519262 4.809563 32 H 2.093536 2.144024 6.855710 10.843455 1.077154 33 H 3.225135 2.145373 6.092417 12.481200 3.138842 34 H 3.450938 5.364179 1.995170 8.158933 4.689769 35 H 5.073565 5.880971 3.315368 10.917510 6.018237 36 H 7.317942 8.950310 3.339809 7.701481 8.554791 37 H 7.529076 9.441207 4.069134 5.620882 8.761722 38 H 8.758681 10.837783 5.823072 3.479429 9.931125 39 H 7.113861 9.371718 4.865505 3.484928 8.241223 40 H 5.540855 7.723287 2.495558 5.635667 6.799181 41 H 3.976293 4.878659 4.934905 10.782832 4.541109 42 H 6.520400 5.769585 8.253938 14.945238 6.396468 43 H 6.091419 5.237916 7.413483 14.645947 6.122056 44 H 3.279005 3.905813 3.767061 10.645570 4.105402 45 H 2.599793 4.192900 2.687530 8.939272 3.800783 46 H 5.620796 7.057151 2.928829 9.535590 6.701924 47 H 6.657605 7.844538 3.443098 10.479339 7.722728 48 H 5.898801 6.796929 4.135804 11.232161 6.775265 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428776 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861864 3.896584 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059624 4.642812 4.775271 3.903996 4.685482 18 C 6.701333 4.261537 4.243358 3.657515 4.328794 19 C 10.729007 8.843310 8.894513 8.885682 9.193764 20 C 7.539334 5.241588 5.256565 4.914255 5.440695 21 C 8.503609 6.289245 6.503703 6.129125 6.732218 22 C 9.460513 7.365742 7.566228 7.320382 7.834966 23 C 9.560200 7.552865 7.595953 7.511331 7.870751 24 C 8.714078 6.707616 6.562484 6.562978 6.804650 25 C 7.670208 5.508701 5.308923 5.204922 5.503890 26 C 3.274623 2.526942 1.516902 2.515738 3.005707 27 C 3.986434 3.631132 2.524537 3.557026 3.573421 28 C 4.569933 4.767813 3.792909 4.697814 4.577778 29 C 4.598188 5.104471 4.333103 5.071075 5.083688 30 C 3.985962 4.385459 3.832047 4.404096 4.703225 31 C 3.274272 3.084533 2.547438 3.131008 3.707693 32 H 3.120380 4.448607 5.126783 6.639812 7.571110 33 H 1.077356 2.827095 3.681029 4.707061 5.884518 34 H 4.661543 2.620553 1.920117 2.501494 3.035396 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929041 5.585192 5.825820 4.937392 5.690516 37 H 8.659574 6.449443 6.798030 6.300341 7.019206 38 H 10.274761 8.229351 8.528017 8.252153 8.814278 39 H 9.033158 7.165607 6.900386 7.033041 7.137506 40 H 7.147337 5.020281 4.586438 4.572750 4.724561 41 H 4.480687 3.884816 2.719074 3.784436 3.663653 42 H 5.421529 6.151423 5.412401 6.114782 6.040623 43 H 4.453680 5.044309 4.676126 5.091554 5.453684 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165345 4.168771 2.766973 2.156115 1.088133 47 H 6.755129 4.688678 3.499455 2.165371 1.088581 48 H 5.812249 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192415 5.727866 10.277352 6.743691 27 C 4.831656 7.194107 6.541543 10.561881 7.379016 28 C 6.074319 8.471406 7.885292 11.906745 8.755036 29 C 6.521302 8.908973 8.511963 12.922799 9.527377 30 C 5.825088 8.127477 7.909770 12.699389 9.051040 31 C 4.495733 6.774630 6.558645 11.440331 7.717164 32 H 7.043091 8.465471 7.693698 10.053698 7.990199 33 H 5.483047 7.204104 7.028732 11.452387 8.019258 34 H 2.498464 4.243894 3.233190 7.104563 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635704 2.665088 3.396883 39 H 6.158814 5.871966 4.619208 2.667281 3.396724 40 H 3.755353 4.025088 2.674280 4.583379 2.142896 41 H 4.854457 7.114040 6.284527 9.832543 6.940991 42 H 7.578769 9.968736 9.584195 13.946313 10.596231 43 H 6.468238 8.672350 8.596873 13.568342 9.808874 44 H 3.049300 4.665477 4.602090 9.545827 5.747075 45 H 2.623370 3.921531 3.446821 7.860645 4.308943 46 H 2.745620 4.789294 4.146986 8.477237 5.020529 47 H 2.700053 4.528912 4.396529 9.376469 5.559682 48 H 3.427317 5.715043 5.377684 10.154588 6.478352 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911972 6.700165 27 C 8.711410 9.628430 9.393108 8.173890 7.079444 28 C 10.088292 11.010341 10.757909 9.520398 8.445700 29 C 10.817753 11.836881 11.713371 10.535980 9.383837 30 C 10.270423 11.383237 11.420371 10.341309 9.107810 31 C 8.912948 10.044794 10.136572 9.106837 7.846119 32 H 8.879311 9.442927 9.191038 8.330457 7.694306 33 H 8.969989 10.022675 10.224556 9.403453 8.276921 34 H 5.160739 6.037918 5.861530 4.729851 3.552057 35 H 6.797326 8.060483 8.379223 7.515492 6.143622 36 H 2.914982 4.237332 5.264309 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296467 9.101410 8.733035 7.457228 6.460448 42 H 11.892832 12.903423 12.754390 11.557542 10.424642 43 H 10.976477 12.139620 12.262297 11.233668 9.970260 44 H 6.692571 7.867229 8.214294 7.467634 6.220845 45 H 5.283419 6.336360 6.570622 5.817271 4.652543 46 H 6.374895 7.348601 7.216833 6.058092 4.837716 47 H 6.758739 7.900334 8.039835 7.068818 5.767780 48 H 7.786840 8.873833 8.856159 7.736163 6.465983 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176865 5.176486 5.772249 6.334921 6.329221 33 H 3.348074 4.237504 4.660442 4.382051 3.515009 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.705999 3.936621 4.874312 4.943878 4.031679 36 H 7.235665 8.262801 9.533168 9.935397 9.105488 37 H 8.309213 9.146089 10.504738 11.118306 10.448006 38 H 10.029804 10.650157 12.032734 12.826648 12.324532 39 H 8.139335 8.219546 9.518587 10.628906 10.574010 40 H 5.883829 6.142782 7.490305 8.483739 8.304205 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163148 5.223259 4.252035 45 H 3.444737 4.433507 5.670018 6.125374 5.452864 46 H 3.359491 3.616192 4.721988 5.487680 5.324560 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664475 3.042590 3.799991 4.217543 3.951585 31 32 33 34 35 31 C 0.000000 32 H 5.774538 0.000000 33 H 2.902220 4.150439 0.000000 34 H 4.417800 5.331271 5.207681 0.000000 35 H 2.797024 7.017849 4.409609 3.507371 0.000000 36 H 7.756325 9.310262 8.046194 5.279219 5.197184 37 H 9.072856 9.301161 9.026141 5.700317 6.817859 38 H 10.971862 10.242468 10.818325 7.063386 8.931859 39 H 9.411381 8.364233 9.786912 4.994580 8.045871 40 H 7.099428 7.196782 7.761658 2.741992 5.591226 41 H 3.357700 5.078579 4.931259 3.150422 4.414837 42 H 3.376614 7.024985 5.155082 6.903200 5.941828 43 H 2.128704 7.013686 3.758999 6.533451 4.522015 44 H 2.962228 5.150014 2.559373 3.528068 2.456505 45 H 4.131973 4.665052 3.718582 2.379852 3.252111 46 H 4.351668 7.432437 6.365629 2.576270 3.053653 47 H 4.501211 8.585663 6.689815 3.866918 2.513064 48 H 3.200023 7.616006 5.752995 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279482 0.000000 38 H 4.693498 2.452775 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756019 4.283206 4.941578 2.469165 0.000000 41 H 8.187343 8.843055 10.147163 7.398574 5.472363 42 H 10.990456 12.196720 13.897861 11.612050 9.505223 43 H 9.597240 11.068611 13.046739 11.520552 9.212947 44 H 5.528231 6.684844 8.665971 8.017247 5.814996 45 H 4.820982 5.454468 7.177316 6.353748 4.313748 46 H 5.806224 6.818422 8.372628 6.278705 3.955055 47 H 5.431144 6.955516 8.830813 7.476226 5.102156 48 H 6.719084 8.079680 9.865088 7.988494 5.618465 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643396 6.232709 4.704614 0.000000 45 H 4.474888 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440124 6.187563 4.648969 4.321499 47 H 4.729872 6.819839 6.074911 4.773851 4.900833 48 H 3.322961 5.107480 4.707072 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245831479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847560687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 0.000018 -0.000022 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000286 0.000001189 -0.000000228 2 9 0.000001222 0.000001534 0.000000531 3 9 0.000000583 0.000000441 0.000000232 4 8 -0.000000139 -0.000000161 -0.000000064 5 7 0.000001503 -0.000000225 0.000000632 6 7 0.000001054 -0.000000841 0.000000807 7 7 0.000002047 -0.000000359 0.000001331 8 7 -0.000000626 0.000000201 -0.000000270 9 7 -0.000002292 -0.000003121 -0.000000922 10 6 0.000001693 -0.000001325 0.000000844 11 6 0.000001783 -0.000000005 0.000000916 12 6 0.000000777 0.000000165 0.000000464 13 6 0.000000445 0.000000381 0.000000108 14 6 -0.000000174 0.000000947 -0.000000125 15 6 -0.000000533 0.000001221 -0.000000445 16 6 -0.000000096 0.000000648 -0.000000266 17 6 -0.000000605 0.000000436 -0.000000390 18 6 -0.000000787 -0.000000014 -0.000000414 19 6 -0.000002111 -0.000002465 -0.000000942 20 6 -0.000001093 -0.000000684 -0.000000570 21 6 -0.000001194 -0.000000899 -0.000000586 22 6 -0.000001465 -0.000001557 -0.000000637 23 6 -0.000001781 -0.000001921 -0.000000801 24 6 -0.000001588 -0.000001738 -0.000000661 25 6 -0.000001400 -0.000001036 -0.000000589 26 6 0.000000533 0.000000776 0.000000337 27 6 0.000000456 0.000000483 0.000000135 28 6 0.000000669 0.000000717 0.000000400 29 6 0.000001113 0.000001285 0.000000505 30 6 0.000001354 0.000001543 0.000000496 31 6 0.000001118 0.000001177 0.000000482 32 1 0.000001715 -0.000001565 0.000001065 33 1 0.000001984 0.000000478 0.000001031 34 1 -0.000000283 -0.000000252 -0.000000100 35 1 0.000000269 0.000001440 0.000000009 36 1 -0.000000752 0.000000560 -0.000000451 37 1 -0.000001026 -0.000000605 -0.000000490 38 1 -0.000001582 -0.000001677 -0.000000725 39 1 -0.000001844 -0.000002013 -0.000000788 40 1 -0.000001254 -0.000000921 -0.000000584 41 1 0.000000123 -0.000000001 0.000000033 42 1 0.000001323 0.000001467 0.000000595 43 1 0.000001654 0.000001961 0.000000706 44 1 0.000001059 0.000000638 0.000000513 45 1 0.000000588 -0.000000084 0.000000334 46 1 -0.000000875 0.000000755 -0.000000528 47 1 -0.000000855 0.000001580 -0.000000598 48 1 -0.000000423 0.000001450 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000040 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 4.09D-12 DEPred=-1.79D-11 R=-2.28D-01 Trust test=-2.28D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.74072964D-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= 1.67554888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 -0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 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0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 0.00000 0.00000 3.13257 D105 0.03043 0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.744296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900812 8.090818 6.694002 2 9 0 -1.723562 11.016858 3.033715 3 9 0 2.311070 9.211221 -0.086318 4 8 0 1.182463 8.320936 4.470122 5 7 0 1.081548 11.278808 4.989411 6 7 0 2.355173 11.067774 5.378227 7 7 0 2.183474 13.004692 4.225263 8 7 0 -0.474357 7.323297 6.509528 9 7 0 3.564434 4.011060 12.041796 10 6 0 2.971866 12.129497 4.897499 11 6 0 1.001240 12.430681 4.301027 12 6 0 0.044790 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252298 8.309448 4.388235 15 6 0 -1.246151 7.079338 3.480124 16 6 0 -1.420549 7.885669 5.816484 17 6 0 -2.169520 7.368979 8.064565 18 6 0 -0.874064 7.026968 7.792588 19 6 0 2.813729 4.524103 11.323221 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191083 6.311937 10.084729 22 6 0 0.701806 5.700173 10.942720 23 6 0 1.886974 5.155146 10.439312 24 6 0 2.163008 5.231940 9.071967 25 6 0 1.260693 5.843373 8.221586 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216685 9.193188 1.984996 28 6 0 1.305857 9.653687 0.684409 29 6 0 0.399075 10.549154 0.148838 30 6 0 -0.633363 11.001713 0.958265 31 6 0 -0.719152 10.539127 2.255749 32 1 0 4.028227 12.281013 5.043808 33 1 0 0.073652 12.798910 3.895215 34 1 0 1.028590 7.882507 5.322460 35 1 0 -2.084134 8.959734 4.117386 36 1 0 -2.727634 7.220827 8.972568 37 1 0 -1.093695 6.747388 10.489814 38 1 0 0.493862 5.647024 12.001422 39 1 0 3.079512 4.811039 8.684771 40 1 0 1.467186 5.898183 7.163164 41 1 0 1.944546 8.498190 2.371673 42 1 0 0.505965 10.884654 -0.871745 43 1 0 -1.366767 11.708219 0.598884 44 1 0 -0.910037 10.827565 5.197713 45 1 0 0.190150 9.913107 6.237514 46 1 0 -0.388040 6.452610 3.714410 47 1 0 -2.155333 6.497335 3.620375 48 1 0 -1.183285 7.378041 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831700 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378485 3.429578 5.616909 3.004805 0.000000 6 N 6.182144 4.704828 5.771481 3.121702 1.348271 7 N 7.489379 4.542709 5.744252 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514163 9 N 9.329669 12.577345 13.255329 9.032113 10.426937 10 C 7.350286 5.172882 5.813038 4.229628 2.074951 11 C 6.307674 3.321072 5.597265 4.117213 1.344296 12 C 3.965868 2.911059 5.887553 2.415683 1.440250 13 C 3.993455 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753666 3.991399 5.469758 2.901694 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296269 17 C 1.712975 6.230197 9.481901 5.006200 5.942456 18 C 2.538971 6.267993 8.774577 4.116119 5.455306 19 C 8.173561 11.465548 12.345013 8.002621 9.420384 20 C 3.976234 7.543405 9.508927 4.793168 6.229233 21 C 4.690850 8.614033 10.868156 6.119356 7.228531 22 C 6.061819 9.833713 11.685755 6.999568 8.167451 23 C 6.750438 10.111306 11.288068 6.793364 8.237073 24 C 6.282529 9.221236 9.986530 5.628529 7.375732 25 C 4.970175 7.911051 9.025905 4.496434 6.326373 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820067 2.344410 3.600930 4.776706 4.389514 31 C 5.518328 1.357313 4.053500 3.666055 3.355974 32 H 8.263925 6.222672 6.220164 4.910163 3.112923 33 H 6.232719 2.673551 5.807767 4.648896 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119550 10.555266 6.063920 6.844167 37 H 4.413464 8.615017 11.380574 6.625227 7.451166 38 H 6.757562 10.685122 12.732604 8.021499 9.012805 39 H 7.105236 9.670374 9.842973 5.803571 7.712300 40 H 4.909905 7.309860 8.015195 3.633630 5.815930 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755123 4.498988 2.583733 5.963711 5.902526 43 H 7.251851 2.556108 4.497887 5.740971 5.045331 44 H 3.700250 2.319600 6.396021 3.345315 2.052662 45 H 3.617066 3.891644 6.706848 2.577474 2.053653 46 H 4.227968 4.804095 5.416703 2.555039 5.203606 47 H 3.541484 4.577847 6.407301 3.897239 5.934150 48 H 4.647003 3.727064 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827753 6.675342 0.000000 9 N 9.780730 11.995443 7.608464 0.000000 10 C 1.318584 1.356256 6.129817 10.830564 0.000000 11 C 2.202501 1.316399 5.756756 11.720899 2.080831 12 C 2.435731 3.585620 3.288200 9.919152 3.463119 13 C 3.210719 4.413601 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135678 10.288745 6.730879 16 C 4.957211 6.459517 1.300712 8.866631 6.176400 17 C 6.431979 8.090122 2.300827 7.744172 7.689389 18 C 5.708347 7.603126 1.376160 6.844832 7.014878 19 C 8.852845 11.076941 6.466733 1.158931 9.957757 20 C 6.183374 8.269078 2.455417 5.378752 7.478782 21 C 7.159090 9.206782 3.726278 4.819549 8.411635 22 C 7.906222 10.033721 4.865293 3.500815 9.112303 23 C 7.796984 10.015872 5.071485 2.586650 8.973865 24 C 6.909240 9.160056 4.230314 3.503488 8.102883 25 C 6.047887 8.252672 2.851616 4.822717 7.313892 26 C 3.659998 4.168028 4.416991 11.331575 4.287124 27 C 4.040328 4.525598 5.179529 11.554462 4.492799 28 C 5.013246 4.953493 6.521648 12.881407 5.162882 29 C 5.607299 5.082419 7.185223 13.935875 5.627301 30 C 5.335894 4.756024 6.661272 13.759919 5.457759 31 C 4.413707 4.287567 5.338177 12.519245 4.809546 32 H 2.093536 2.144024 6.855695 10.843387 1.077154 33 H 3.225135 2.145373 6.092396 12.481131 3.138843 34 H 3.450921 5.364175 1.995169 8.158926 4.689759 35 H 5.073559 5.880969 3.315367 10.917507 6.018231 36 H 7.318007 8.950363 3.339809 7.701485 8.554855 37 H 7.529193 9.441308 4.069142 5.620880 8.761842 38 H 8.758751 10.837837 5.823077 3.479428 9.931197 39 H 7.113693 9.371555 4.865501 3.484929 8.241046 40 H 5.540685 7.723134 2.495551 5.635666 6.799012 41 H 3.976272 4.878672 4.934908 10.782840 4.541098 42 H 6.520373 5.769583 8.253938 14.945235 6.396443 43 H 6.091398 5.237908 7.413478 14.645929 6.122034 44 H 3.279006 3.905810 3.767038 10.645520 4.105402 45 H 2.599799 4.192898 2.687504 8.939218 3.800786 46 H 5.620787 7.057155 2.928862 9.535647 6.701919 47 H 6.657599 7.844541 3.443123 10.479390 7.722724 48 H 5.898791 6.796932 4.135825 11.232207 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368315 2.891604 2.505337 1.499263 2.477733 17 C 7.059658 4.642845 4.775286 3.903996 4.685468 18 C 6.701334 4.261539 4.243361 3.657517 4.328803 19 C 10.728947 8.843267 8.894499 8.885687 9.193804 20 C 7.539315 5.241573 5.256563 4.914258 5.440717 21 C 8.503639 6.289270 6.503723 6.129133 6.732227 22 C 9.460522 7.365750 7.566240 7.320390 7.834984 23 C 9.560150 7.552829 7.595942 7.511336 7.870787 24 C 8.713980 6.707540 6.562449 6.562980 6.804701 25 C 7.670118 5.508627 5.308887 5.204923 5.503938 26 C 3.274634 2.526941 1.516902 2.515737 3.005705 27 C 3.986449 3.631131 2.524537 3.557026 3.573420 28 C 4.569946 4.767811 3.792909 4.697815 4.577776 29 C 4.598197 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703222 31 C 3.274276 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126776 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707068 5.884530 34 H 4.661540 2.620543 1.920115 2.501500 3.035413 35 H 4.647658 2.757700 2.158324 1.090038 2.155042 36 H 7.929085 5.585232 5.825837 4.937390 5.690498 37 H 8.659657 6.449511 6.798073 6.300353 7.019202 38 H 10.274800 8.229381 8.528042 8.252162 8.814289 39 H 9.033015 7.165500 6.900333 7.033040 7.137569 40 H 7.147199 5.020165 4.586374 4.572747 4.724628 41 H 4.480705 3.884816 2.719075 3.784436 3.663653 42 H 5.421537 6.151420 5.412401 6.114783 6.040621 43 H 4.453680 5.044307 4.676125 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168772 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712339 3.018710 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934835 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727870 10.277343 6.743691 27 C 4.831657 7.194115 6.541549 10.561882 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511968 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774641 6.558647 11.440316 7.717160 32 H 7.043098 8.465526 7.693714 10.053640 7.990195 33 H 5.483051 7.204128 7.028727 11.452324 8.019234 34 H 2.498469 4.243909 3.233198 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595801 2.931685 37 H 4.821051 2.724996 2.720557 4.572256 2.154460 38 H 6.850544 5.055449 4.635704 2.665087 3.396883 39 H 6.158812 5.871971 4.619209 2.667282 3.396724 40 H 3.755350 4.025096 2.674281 4.583378 2.142896 41 H 4.854458 7.114049 6.284535 9.832551 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672360 8.596874 13.568326 9.808870 44 H 3.049304 4.665508 4.602087 9.545780 5.747055 45 H 2.623380 3.921575 3.446825 7.860594 4.308924 46 H 2.745623 4.789286 4.147004 8.477292 5.020562 47 H 2.700050 4.528884 4.396535 9.376516 5.559705 48 H 3.427317 5.715030 5.377693 10.154631 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012211 9.055107 9.015260 7.911944 6.700137 27 C 8.711435 9.628451 9.393111 8.173871 7.079424 28 C 10.088317 11.010363 10.757913 9.520382 8.445683 29 C 10.817774 11.836898 11.713370 10.535960 9.383817 30 C 10.270440 11.383248 11.420362 10.341282 9.107784 31 C 8.912964 10.044803 10.136560 9.106806 7.846088 32 H 8.879377 9.442970 9.190996 8.330338 7.694200 33 H 8.970005 10.022673 10.224503 9.403361 8.276838 34 H 5.160765 6.037937 5.861527 4.729822 3.552023 35 H 6.797327 8.060483 8.379221 7.515486 6.143617 36 H 2.914974 4.237328 5.264312 5.280524 4.285803 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296496 9.101436 8.733044 7.457215 6.460432 42 H 11.892852 12.903441 12.754390 11.557525 10.424624 43 H 10.976491 12.139627 12.262284 11.233638 9.970233 44 H 6.692587 7.867229 8.214254 7.467561 6.220775 45 H 5.283448 6.336368 6.570579 5.817182 4.652454 46 H 6.374915 7.348632 7.216883 6.058160 4.837781 47 H 6.758736 7.900345 8.039877 7.068886 5.767845 48 H 7.786852 8.873854 8.856197 7.736214 6.466029 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176848 5.176463 5.772218 6.334889 6.329193 33 H 3.348099 4.237534 4.660476 4.382082 3.515034 34 H 3.182845 3.590534 4.972472 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235678 8.262810 9.533176 9.935406 9.105500 37 H 8.309254 9.146132 10.504779 11.118344 10.448043 38 H 10.029830 10.650190 12.032766 12.826676 12.324554 39 H 8.139289 8.219510 9.518555 10.628869 10.573966 40 H 5.883776 6.142738 7.490267 8.483700 8.304160 41 H 2.140755 1.078111 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616556 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951580 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331259 5.207682 0.000000 35 H 2.797025 7.017842 4.409612 3.507374 0.000000 36 H 7.756338 9.310333 8.046225 5.279236 5.197181 37 H 9.072893 9.301294 9.026204 5.700362 6.817865 38 H 10.971883 10.242555 10.818347 7.063416 8.931860 39 H 9.411332 8.364041 9.786783 4.994530 8.045863 40 H 7.099377 7.196604 7.761537 2.741915 5.591219 41 H 3.357700 5.078561 4.931290 3.150426 4.414838 42 H 3.376614 7.024950 5.155112 6.903202 5.941831 43 H 2.128704 7.013658 3.759018 6.533451 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456503 45 H 4.131972 4.665056 3.718575 2.379840 3.252112 46 H 4.351661 7.432429 6.365641 2.576290 3.053653 47 H 4.501211 8.585657 6.689825 3.866931 2.513065 48 H 3.200018 7.615996 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279459 0.000000 38 H 4.693489 2.452773 0.000000 39 H 6.293873 4.941991 4.287730 0.000000 40 H 4.756033 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843101 10.147201 7.398543 5.472320 42 H 10.990464 12.196758 13.897890 11.612017 9.505188 43 H 9.597252 11.068645 13.046758 11.520506 9.212902 44 H 5.528269 6.684901 8.665990 8.017147 5.814893 45 H 4.821033 5.454547 7.177348 6.353626 4.313613 46 H 5.806211 6.818427 8.372651 6.278786 3.955143 47 H 5.431109 6.955486 8.830810 7.476316 5.102252 48 H 6.719065 8.079679 9.865103 7.988556 5.618526 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321505 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322966 5.107478 4.707065 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247020819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848750079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000007 -0.000024 0.000027 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 0.000001179 -0.000000272 2 9 0.000001226 0.000001538 0.000000537 3 9 0.000000521 0.000000456 0.000000256 4 8 0.000000034 -0.000000142 0.000000035 5 7 0.000001019 -0.000000172 0.000000709 6 7 0.000001304 -0.000000968 0.000000633 7 7 0.000002084 -0.000000719 0.000000958 8 7 -0.000000619 0.000000009 -0.000000289 9 7 -0.000002345 -0.000003053 -0.000001004 10 6 0.000001672 -0.000000818 0.000001185 11 6 0.000001813 -0.000000055 0.000001054 12 6 0.000000797 0.000000168 0.000000406 13 6 0.000000232 0.000000553 0.000000196 14 6 0.000000092 0.000000999 -0.000000114 15 6 -0.000000592 0.000001166 -0.000000410 16 6 -0.000000471 0.000000786 -0.000000191 17 6 -0.000000511 0.000000543 -0.000000378 18 6 -0.000000764 -0.000000046 -0.000000398 19 6 -0.000001960 -0.000002689 -0.000000755 20 6 -0.000001124 -0.000000648 -0.000000568 21 6 -0.000001163 -0.000000880 -0.000000600 22 6 -0.000001616 -0.000001417 -0.000000677 23 6 -0.000001745 -0.000001886 -0.000000750 24 6 -0.000001727 -0.000001669 -0.000000907 25 6 -0.000001321 -0.000001148 -0.000000583 26 6 0.000000660 0.000000664 0.000000211 27 6 0.000000442 0.000000412 0.000000265 28 6 0.000000682 0.000000784 0.000000224 29 6 0.000001188 0.000001228 0.000000497 30 6 0.000001293 0.000001517 0.000000639 31 6 0.000001047 0.000001311 0.000000377 32 1 0.000001756 -0.000001589 0.000001075 33 1 0.000002089 0.000000507 0.000001041 34 1 -0.000000291 -0.000000305 -0.000000169 35 1 0.000000221 0.000001428 0.000000005 36 1 -0.000000737 0.000000521 -0.000000436 37 1 -0.000001010 -0.000000548 -0.000000479 38 1 -0.000001562 -0.000001664 -0.000000666 39 1 -0.000001796 -0.000002074 -0.000000784 40 1 -0.000001268 -0.000000955 -0.000000581 41 1 0.000000116 0.000000042 0.000000087 42 1 0.000001343 0.000001463 0.000000588 43 1 0.000001637 0.000001962 0.000000710 44 1 0.000001108 0.000000610 0.000000512 45 1 0.000000617 -0.000000151 0.000000302 46 1 -0.000000880 0.000000767 -0.000000545 47 1 -0.000000854 0.000001574 -0.000000592 48 1 -0.000000374 0.000001407 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000052 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 2.46D-11 DEPred=-2.74D-11 R=-8.95D-01 Trust test=-8.95D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.79609771D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41882 0.58118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 -0.00000 0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 -0.00000 0.00000 2.12402 A5 2.24074 -0.00000 -0.00000 0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95907 0.00000 -0.00000 0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 -0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 -0.00000 0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A13 2.13789 0.00000 0.00000 -0.00000 0.00000 2.13790 A14 2.21745 -0.00000 -0.00000 0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 -0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 -0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89982 0.00000 0.00000 -0.00000 0.00000 1.89982 A21 1.91693 0.00000 -0.00000 0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 -0.00000 0.00000 1.86502 A24 1.90172 -0.00000 -0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 -0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 0.00000 1.91630 A34 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 0.00000 1.92789 A36 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 -0.00000 0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 -0.00000 0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 -0.00000 0.00000 2.14691 A41 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A42 1.92919 0.00000 -0.00000 0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A44 2.24578 -0.00000 -0.00000 0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 -0.00000 0.00000 1.98977 A46 2.08524 -0.00000 -0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 -0.00000 0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 -0.00000 0.00000 -0.00000 2.11617 A49 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 -0.00000 0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A54 2.09088 -0.00000 -0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 -0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 0.00000 -0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A64 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 0.00000 2.09508 A66 2.10206 0.00000 -0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 -0.00000 0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 -0.00000 0.00000 2.04537 A69 2.08968 -0.00000 -0.00000 0.00000 -0.00000 2.08968 A70 2.08919 -0.00000 -0.00000 0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 0.00000 2.07013 A73 2.07431 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-0.00330 D115 0.00517 0.00000 -0.00000 0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.446671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090851 6.694013 2 9 0 -1.723573 11.016844 3.033700 3 9 0 2.311089 9.211228 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081528 11.278826 4.989413 6 7 0 2.355149 11.067808 5.378250 7 7 0 2.183451 13.004709 4.225258 8 7 0 -0.474355 7.323290 6.509527 9 7 0 3.564419 4.011009 12.041778 10 6 0 2.971841 12.129530 4.897518 11 6 0 1.001221 12.430689 4.301013 12 6 0 0.044775 10.309822 5.235367 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252291 8.309444 4.388235 15 6 0 -1.246127 7.079329 3.480131 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169505 7.369010 8.064577 18 6 0 -0.874056 7.026977 7.792591 19 6 0 2.813718 4.524062 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191056 6.311974 10.084735 22 6 0 0.701829 5.700198 10.942722 23 6 0 1.886969 5.155119 10.439303 24 6 0 2.162980 5.231876 9.071951 25 6 0 1.260670 5.843322 8.221574 26 6 0 0.183185 9.635530 2.803987 27 6 0 1.216695 9.193195 1.985003 28 6 0 1.305868 9.653688 0.684414 29 6 0 0.399080 10.549145 0.148834 30 6 0 -0.633365 11.001698 0.958255 31 6 0 -0.719156 10.539118 2.255741 32 1 0 4.028198 12.281057 5.043841 33 1 0 0.073636 12.798906 3.895183 34 1 0 1.028593 7.882520 5.322468 35 1 0 -2.084131 8.959721 4.117378 36 1 0 -2.727614 7.220870 8.972585 37 1 0 -1.093644 6.747467 10.489827 38 1 0 0.493903 5.647079 12.001429 39 1 0 3.079461 4.810935 8.684747 40 1 0 1.467144 5.898103 7.163147 41 1 0 1.944561 8.498206 2.371687 42 1 0 0.505971 10.884640 -0.871750 43 1 0 -1.366774 11.708195 0.598867 44 1 0 -0.910055 10.827569 5.197703 45 1 0 0.190132 9.913122 6.237514 46 1 0 -0.388013 6.452609 3.714427 47 1 0 -2.155306 6.497320 3.620380 48 1 0 -1.183256 7.378026 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378453 3.429583 5.616913 3.004803 0.000000 6 N 6.182109 4.704837 5.771500 3.121706 1.348271 7 N 7.489347 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577363 13.255322 9.032117 10.426973 10 C 7.350251 5.172891 5.813053 4.229627 2.074951 11 C 6.307645 3.321075 5.597254 4.117203 1.344296 12 C 3.965838 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753684 3.991401 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006192 5.942432 18 C 2.538971 6.267994 8.774573 4.116115 5.455303 19 C 8.173560 11.465564 12.345006 8.002624 9.420417 20 C 3.976234 7.543411 9.508922 4.793166 6.229242 21 C 4.690851 8.614029 10.868141 6.119340 7.228512 22 C 6.061819 9.833714 11.685740 6.999556 8.167444 23 C 6.750437 10.111319 11.288062 6.793366 8.237100 24 C 6.282527 9.221259 9.986534 5.628547 7.375789 25 C 4.970173 7.911072 9.025910 4.496453 6.326425 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389521 31 C 5.518318 1.357313 4.053500 3.666056 3.355979 32 H 8.263888 6.222682 6.220187 4.910164 3.112923 33 H 6.232694 2.673548 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119541 10.555262 6.063911 6.844138 37 H 4.413465 8.615000 11.380550 6.625200 7.451117 38 H 6.757563 10.685117 12.732583 8.021481 9.012782 39 H 7.105234 9.670407 9.842985 5.803601 7.712382 40 H 4.909901 7.309891 8.015211 3.633672 5.816012 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700219 2.319600 6.396021 3.345315 2.052662 45 H 3.617029 3.891644 6.706849 2.577473 2.053653 46 H 4.227984 4.804097 5.416707 2.555040 5.203606 47 H 3.541514 4.577847 6.407301 3.897240 5.934151 48 H 4.647020 3.727068 4.682896 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780765 11.995487 7.608463 0.000000 10 C 1.318584 1.356256 6.129826 10.830604 0.000000 11 C 2.202501 1.316399 5.756768 11.720941 2.080831 12 C 2.435731 3.585620 3.288214 9.919182 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957206 6.459513 1.300712 8.866631 6.176395 17 C 6.431948 8.090098 2.300827 7.744171 7.689359 18 C 5.708338 7.603123 1.376160 6.844832 7.014871 19 C 8.852876 11.076980 6.466732 1.158931 9.957792 20 C 6.183377 8.269088 2.455417 5.378752 7.478787 21 C 7.159058 9.206761 3.726276 4.819549 8.411604 22 C 7.906203 10.033713 4.865291 3.500815 9.112286 23 C 7.797008 10.015902 5.071484 2.586650 8.973891 24 C 6.909302 9.160119 4.230315 3.503487 8.102949 25 C 6.047944 8.252728 2.851617 4.822717 7.313950 26 C 3.660010 4.168026 4.416993 11.331582 4.287132 27 C 4.040344 4.525594 5.179528 11.554462 4.492810 28 C 5.013265 4.953490 6.521647 12.881406 5.162897 29 C 5.607317 5.082421 7.185223 13.935879 5.627318 30 C 5.335911 4.756029 6.661274 13.759927 5.457775 31 C 4.413721 4.287571 5.338181 12.519256 4.809558 32 H 2.093536 2.144024 6.855703 10.843427 1.077154 33 H 3.225135 2.145373 6.092409 12.481175 3.138843 34 H 3.450930 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317968 8.950333 3.339809 7.701483 8.554817 37 H 7.529126 9.441253 4.069138 5.620882 8.761774 38 H 8.758712 10.837810 5.823075 3.479429 9.931157 39 H 7.113790 9.371649 4.865503 3.484928 8.241147 40 H 5.540781 7.723220 2.495555 5.635666 6.799108 41 H 3.976286 4.878663 4.934906 10.782836 4.541105 42 H 6.520392 5.769586 8.253938 14.945237 6.396461 43 H 6.091413 5.237916 7.413481 14.645940 6.122051 44 H 3.279005 3.905812 3.767053 10.645552 4.105402 45 H 2.599795 4.192899 2.687520 8.939253 3.800784 46 H 5.620793 7.057152 2.928843 9.535613 6.701922 47 H 6.657603 7.844539 3.443108 10.479358 7.722726 48 H 5.898798 6.796930 4.135813 11.232180 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059639 4.642826 4.775278 3.903996 4.685476 18 C 6.701334 4.261539 4.243359 3.657516 4.328798 19 C 10.728985 8.843295 8.894508 8.885684 9.193780 20 C 7.539328 5.241583 5.256565 4.914256 5.440704 21 C 8.503625 6.289258 6.503712 6.129128 6.732221 22 C 9.460520 7.365749 7.566234 7.320386 7.834973 23 C 9.560181 7.552852 7.595950 7.511334 7.870765 24 C 8.714037 6.707585 6.562470 6.562979 6.804671 25 C 7.670171 5.508671 5.308908 5.204922 5.503910 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986439 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767813 3.792909 4.697814 4.577777 29 C 4.598192 5.104471 4.333103 5.071075 5.083686 30 C 3.985964 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929061 5.585209 5.825827 4.937391 5.690508 37 H 8.659613 6.449475 6.798049 6.300346 7.019204 38 H 10.274782 8.229367 8.528029 8.252157 8.814282 39 H 9.033098 7.165563 6.900364 7.033040 7.137532 40 H 7.147278 5.020232 4.586411 4.572748 4.724589 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676125 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140597 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699385 9.051040 31 C 4.495734 6.774635 6.558646 11.440326 7.717162 32 H 7.043093 8.465492 7.693703 10.053674 7.990196 33 H 5.483050 7.204116 7.028731 11.452364 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821047 2.725001 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025091 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596874 13.568337 9.808873 44 H 3.049302 4.665491 4.602090 9.545810 5.747069 45 H 2.623374 3.921549 3.446823 7.860627 4.308937 46 H 2.745621 4.789291 4.146994 8.477259 5.020542 47 H 2.700052 4.528900 4.396531 9.376487 5.559690 48 H 3.427317 5.715037 5.377688 10.154605 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012200 9.055099 9.015264 7.911960 6.700153 27 C 8.711421 9.628439 9.393110 8.173882 7.079435 28 C 10.088303 11.010351 10.757911 9.520391 8.445692 29 C 10.817763 11.836889 11.713371 10.535972 9.383828 30 C 10.270432 11.383243 11.420368 10.341298 9.107799 31 C 8.912956 10.044799 10.136568 9.106824 7.846106 32 H 8.879339 9.442946 9.191020 8.330406 7.694260 33 H 8.970000 10.022679 10.224537 9.403416 8.276887 34 H 5.160750 6.037927 5.861529 4.729839 3.552042 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264310 5.280519 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101421 8.733039 7.457222 6.460441 42 H 11.892841 12.903431 12.754390 11.557534 10.424634 43 H 10.976484 12.139625 12.262292 11.233656 9.970249 44 H 6.692581 7.867233 8.214280 7.467605 6.220817 45 H 5.283434 6.336367 6.570607 5.817236 4.652507 46 H 6.374903 7.348613 7.216853 6.058120 4.837743 47 H 6.758736 7.900336 8.039851 7.068845 5.767806 48 H 7.786845 8.873842 8.856175 7.736184 6.466002 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348082 4.237514 4.660453 4.382062 3.515017 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309232 9.146108 10.504756 11.118323 10.448023 38 H 10.029816 10.650172 12.032748 12.826661 12.324543 39 H 8.139316 8.219530 9.518572 10.628890 10.573991 40 H 5.883806 6.142762 7.490288 8.483721 8.304185 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449094 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756331 9.310290 8.046210 5.279226 5.197183 37 H 9.072874 9.301218 9.026172 5.700337 6.817862 38 H 10.971873 10.242506 10.818340 7.063400 8.931860 39 H 9.411360 8.364151 9.786858 4.994559 8.045867 40 H 7.099406 7.196705 7.761606 2.741959 5.591223 41 H 3.357700 5.078573 4.931269 3.150424 4.414838 42 H 3.376614 7.024975 5.155092 6.903201 5.941829 43 H 2.128704 7.013679 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365632 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513064 48 H 3.200020 7.616003 5.752999 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279472 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293867 4.941991 4.287730 0.000000 40 H 4.756025 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843075 10.147180 7.398560 5.472344 42 H 10.990460 12.196737 13.897875 11.612036 9.505207 43 H 9.597245 11.068628 13.046749 11.520532 9.212927 44 H 5.528248 6.684872 8.665983 8.017207 5.814953 45 H 4.821003 5.454505 7.177333 6.353699 4.313692 46 H 5.806219 6.818423 8.372637 6.278738 3.955092 47 H 5.431129 6.955502 8.830810 7.476262 5.102196 48 H 6.719075 8.079679 9.865094 7.988519 5.618490 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245680181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847409421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000007 0.000014 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2410 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1272 226. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000227 0.000001152 -0.000000219 2 9 0.000001239 0.000001531 0.000000520 3 9 0.000000541 0.000000454 0.000000247 4 8 -0.000000043 -0.000000131 -0.000000017 5 7 0.000001343 -0.000000278 0.000000734 6 7 0.000001115 -0.000000885 0.000000658 7 7 0.000002165 -0.000000547 0.000001198 8 7 -0.000000572 0.000000144 -0.000000409 9 7 -0.000002356 -0.000003044 -0.000000997 10 6 0.000001630 -0.000001041 0.000000972 11 6 0.000001831 -0.000000024 0.000001005 12 6 0.000000851 0.000000207 0.000000414 13 6 0.000000317 0.000000373 0.000000126 14 6 -0.000000069 0.000000993 -0.000000108 15 6 -0.000000587 0.000001219 -0.000000402 16 6 -0.000000289 0.000000689 -0.000000222 17 6 -0.000000738 0.000000518 -0.000000385 18 6 -0.000000787 -0.000000002 -0.000000426 19 6 -0.000002056 -0.000002572 -0.000000871 20 6 -0.000001096 -0.000000691 -0.000000473 21 6 -0.000001213 -0.000000901 -0.000000526 22 6 -0.000001490 -0.000001524 -0.000000699 23 6 -0.000001723 -0.000001929 -0.000000751 24 6 -0.000001623 -0.000001726 -0.000000660 25 6 -0.000001304 -0.000001093 -0.000000648 26 6 0.000000630 0.000000716 0.000000269 27 6 0.000000464 0.000000435 0.000000192 28 6 0.000000734 0.000000693 0.000000344 29 6 0.000001140 0.000001280 0.000000477 30 6 0.000001300 0.000001555 0.000000559 31 6 0.000001012 0.000001285 0.000000467 32 1 0.000001714 -0.000001582 0.000001064 33 1 0.000001969 0.000000518 0.000001015 34 1 -0.000000289 -0.000000284 -0.000000121 35 1 0.000000259 0.000001430 0.000000004 36 1 -0.000000734 0.000000539 -0.000000444 37 1 -0.000001016 -0.000000588 -0.000000499 38 1 -0.000001585 -0.000001675 -0.000000694 39 1 -0.000001820 -0.000002023 -0.000000797 40 1 -0.000001261 -0.000000919 -0.000000613 41 1 0.000000108 0.000000025 0.000000054 42 1 0.000001337 0.000001472 0.000000572 43 1 0.000001652 0.000001962 0.000000710 44 1 0.000001026 0.000000639 0.000000506 45 1 0.000000602 -0.000000133 0.000000353 46 1 -0.000000864 0.000000750 -0.000000534 47 1 -0.000000841 0.000001583 -0.000000599 48 1 -0.000000398 0.000001431 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003044 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 9.09D-13 DEPred=-3.45D-11 R=-2.64D-02 Trust test=-2.64D-02 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.08628766D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71806 0.28194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 -0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 -0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 -0.00000 0.00000 2.62838 R44 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 -0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.298275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900800 8.090843 6.694011 2 9 0 -1.723570 11.016848 3.033704 3 9 0 2.311083 9.211224 -0.086310 4 8 0 1.182468 8.320950 4.470131 5 7 0 1.081533 11.278821 4.989413 6 7 0 2.355156 11.067799 5.378244 7 7 0 2.183458 13.004704 4.225258 8 7 0 -0.474356 7.323292 6.509527 9 7 0 3.564423 4.011022 12.041782 10 6 0 2.971848 12.129521 4.897513 11 6 0 1.001227 12.430687 4.301015 12 6 0 0.044779 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252293 8.309446 4.388235 15 6 0 -1.246134 7.079331 3.480130 16 6 0 -1.420545 7.885672 5.816485 17 6 0 -2.169509 7.369003 8.064574 18 6 0 -0.874059 7.026975 7.792590 19 6 0 2.813721 4.524073 11.323211 20 6 0 0.071479 6.388578 8.713489 21 6 0 -0.191064 6.311961 10.084733 22 6 0 0.701822 5.700188 10.942721 23 6 0 1.886970 5.155126 10.439305 24 6 0 2.162989 5.231895 9.071955 25 6 0 1.260677 5.843338 8.221577 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216692 9.193192 1.985001 28 6 0 1.305865 9.653687 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001701 0.958258 31 6 0 -0.719155 10.539121 2.255743 32 1 0 4.028206 12.281045 5.043833 33 1 0 0.073641 12.798906 3.895190 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959725 4.117380 36 1 0 -2.727619 7.220860 8.972581 37 1 0 -1.093660 6.747441 10.489823 38 1 0 0.493890 5.647060 12.001426 39 1 0 3.079477 4.810967 8.684754 40 1 0 1.467157 5.898129 7.163152 41 1 0 1.944556 8.498202 2.371684 42 1 0 0.505970 10.884642 -0.871749 43 1 0 -1.366772 11.708201 0.598871 44 1 0 -0.910050 10.827569 5.197705 45 1 0 0.190136 9.913119 6.237514 46 1 0 -0.388021 6.452609 3.714423 47 1 0 -2.155314 6.497324 3.620379 48 1 0 -1.183264 7.378030 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831690 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378461 3.429582 5.616913 3.004803 0.000000 6 N 6.182118 4.704835 5.771496 3.121705 1.348271 7 N 7.489356 4.542713 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514172 9 N 9.329668 12.577359 13.255323 9.032115 10.426964 10 C 7.350260 5.172889 5.813050 4.229627 2.074951 11 C 6.307653 3.321074 5.597257 4.117205 1.344296 12 C 3.965846 2.911060 5.887554 2.415682 1.440250 13 C 3.993446 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063803 5.790718 2.436165 3.824311 15 C 3.753680 3.991401 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230192 9.481899 5.006194 5.942439 18 C 2.538971 6.267995 8.774574 4.116116 5.455304 19 C 8.173561 11.465560 12.345007 8.002623 9.420409 20 C 3.976234 7.543410 9.508923 4.793167 6.229240 21 C 4.690851 8.614032 10.868145 6.119345 7.228519 22 C 6.061819 9.833715 11.685744 6.999560 8.167448 23 C 6.750437 10.111316 11.288063 6.793365 8.237093 24 C 6.282528 9.221252 9.986531 5.628541 7.375772 25 C 4.970174 7.911066 9.025907 4.496446 6.326410 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351669 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731222 3.612043 2.345440 4.924647 4.942607 30 C 6.820061 2.344409 3.600930 4.776706 4.389519 31 C 5.518321 1.357313 4.053500 3.666056 3.355978 32 H 8.263898 6.222680 6.220183 4.910164 3.112923 33 H 6.232701 2.673548 5.807749 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352895 6.087050 3.347110 4.019961 36 H 2.445147 7.119544 10.555263 6.063913 6.844145 37 H 4.413465 8.615007 11.380558 6.625209 7.451134 38 H 6.757563 10.685120 12.732589 8.021486 9.012791 39 H 7.105234 9.670397 9.842979 5.803591 7.712358 40 H 4.909902 7.309881 8.015205 3.633659 5.815987 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755120 4.498988 2.583733 5.963711 5.902530 43 H 7.251845 2.556107 4.497887 5.740971 5.045337 44 H 3.700228 2.319600 6.396021 3.345315 2.052662 45 H 3.617039 3.891644 6.706849 2.577473 2.053653 46 H 4.227980 4.804097 5.416705 2.555040 5.203606 47 H 3.541506 4.577847 6.407300 3.897239 5.934151 48 H 4.647016 3.727067 4.682896 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827760 6.675350 0.000000 9 N 9.780755 11.995475 7.608464 0.000000 10 C 1.318584 1.356256 6.129824 10.830593 0.000000 11 C 2.202501 1.316399 5.756765 11.720930 2.080831 12 C 2.435731 3.585620 3.288210 9.919175 3.463119 13 C 3.210723 4.413598 2.959806 9.975285 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135667 10.288726 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176397 17 C 6.431956 8.090105 2.300827 7.744172 7.689367 18 C 5.708340 7.603125 1.376160 6.844832 7.014873 19 C 8.852867 11.076970 6.466732 1.158931 9.957783 20 C 6.183376 8.269086 2.455417 5.378752 7.478785 21 C 7.159068 9.206769 3.726277 4.819549 8.411614 22 C 7.906210 10.033718 4.865292 3.500815 9.112292 23 C 7.797001 10.015894 5.071485 2.586650 8.973884 24 C 6.909284 9.160100 4.230315 3.503487 8.102929 25 C 6.047927 8.252712 2.851617 4.822717 7.313932 26 C 3.660008 4.168026 4.416993 11.331580 4.287130 27 C 4.040341 4.525595 5.179528 11.554462 4.492808 28 C 5.013261 4.953491 6.521647 12.881405 5.162894 29 C 5.607313 5.082421 7.185223 13.935877 5.627315 30 C 5.335907 4.756028 6.661274 13.759925 5.457771 31 C 4.413718 4.287569 5.338180 12.519253 4.809555 32 H 2.093536 2.144024 6.855701 10.843416 1.077154 33 H 3.225135 2.145373 6.092406 12.481164 3.138843 34 H 3.450929 5.364176 1.995169 8.158929 4.689763 35 H 5.073562 5.880971 3.315367 10.917509 6.018234 36 H 7.317978 8.950341 3.339809 7.701484 8.554826 37 H 7.529148 9.441272 4.069140 5.620881 8.761796 38 H 8.758725 10.837820 5.823076 3.479429 9.931171 39 H 7.113760 9.371620 4.865502 3.484929 8.241116 40 H 5.540752 7.723193 2.495554 5.635666 6.799078 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520388 5.769585 8.253938 14.945236 6.396457 43 H 6.091410 5.237913 7.413480 14.645937 6.122047 44 H 3.279005 3.905812 3.767049 10.645544 4.105402 45 H 2.599796 4.192899 2.687516 8.939244 3.800784 46 H 5.620791 7.057152 2.928848 9.535621 6.701921 47 H 6.657602 7.844540 3.443112 10.479366 7.722726 48 H 5.898797 6.796931 4.135816 11.232187 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505336 1.499263 2.477733 17 C 7.059645 4.642832 4.775280 3.903996 4.685474 18 C 6.701335 4.261539 4.243360 3.657516 4.328799 19 C 10.728975 8.843288 8.894506 8.885685 9.193786 20 C 7.539325 5.241581 5.256564 4.914257 5.440707 21 C 8.503631 6.289263 6.503716 6.129130 6.732222 22 C 9.460523 7.365751 7.566237 7.320387 7.834975 23 C 9.560173 7.552846 7.595948 7.511334 7.870770 24 C 8.714020 6.707572 6.562463 6.562979 6.804679 25 C 7.670155 5.508658 5.308901 5.204922 5.503917 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986442 3.631132 2.524537 3.557026 3.573420 28 C 4.569940 4.767812 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681036 4.707064 5.884524 34 H 4.661540 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929067 5.585215 5.825829 4.937391 5.690505 37 H 8.659629 6.449487 6.798057 6.300349 7.019202 38 H 10.274790 8.229373 8.528033 8.252159 8.814283 39 H 9.033073 7.165544 6.900354 7.033040 7.137541 40 H 7.147253 5.020211 4.586399 4.572747 4.724599 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478331 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194112 6.541547 10.561882 7.379019 28 C 6.074319 8.471410 7.885295 11.906746 8.755039 29 C 6.521302 8.908978 8.511966 12.922797 9.527378 30 C 5.825089 8.127483 7.909771 12.699383 9.051039 31 C 4.495734 6.774637 6.558646 11.440323 7.717162 32 H 7.043094 8.465501 7.693706 10.053665 7.990196 33 H 5.483050 7.204120 7.028731 11.452354 8.019247 34 H 2.498466 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114045 6.284531 9.832547 6.940996 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672356 8.596874 13.568334 9.808872 44 H 3.049303 4.665496 4.602090 9.545803 5.747066 45 H 2.623376 3.921556 3.446824 7.860618 4.308934 46 H 2.745622 4.789289 4.146996 8.477267 5.020547 47 H 2.700051 4.528895 4.396532 9.376494 5.559694 48 H 3.427317 5.715035 5.377689 10.154612 6.478364 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012204 9.055102 9.015263 7.911955 6.700148 27 C 8.711425 9.628443 9.393109 8.173878 7.079431 28 C 10.088307 11.010354 10.757911 9.520387 8.445688 29 C 10.817766 11.836892 11.713370 10.535967 9.383824 30 C 10.270435 11.383245 11.420367 10.341293 9.107794 31 C 8.912959 10.044801 10.136566 9.106819 7.846100 32 H 8.879351 9.442954 9.191013 8.330385 7.694241 33 H 8.970004 10.022680 10.224528 9.403400 8.276872 34 H 5.160755 6.037930 5.861528 4.729833 3.552036 35 H 6.797327 8.060484 8.379222 7.515488 6.143619 36 H 2.914977 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296484 9.101425 8.733039 7.457219 6.460437 42 H 11.892845 12.903434 12.754390 11.557531 10.424630 43 H 10.976487 12.139626 12.262290 11.233651 9.970244 44 H 6.692584 7.867233 8.214273 7.467593 6.220805 45 H 5.283440 6.336369 6.570600 5.817221 4.652492 46 H 6.374905 7.348617 7.216861 6.058130 4.837753 47 H 6.758735 7.900337 8.039857 7.068856 5.767817 48 H 7.786846 8.873844 8.856180 7.736191 6.466009 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176857 5.176475 5.772235 6.334907 6.329209 33 H 3.348086 4.237518 4.660458 4.382066 3.515021 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105495 37 H 8.309239 9.146116 10.504764 11.118330 10.448031 38 H 10.029821 10.650177 12.032754 12.826666 12.324547 39 H 8.139307 8.219523 9.518566 10.628882 10.573983 40 H 5.883796 6.142754 7.490280 8.483713 8.304177 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324554 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042591 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774529 0.000000 33 H 2.902231 4.150439 0.000000 34 H 4.417800 5.331264 5.207681 0.000000 35 H 2.797025 7.017846 4.409611 3.507372 0.000000 36 H 7.756333 9.310301 8.046214 5.279228 5.197182 37 H 9.072881 9.301242 9.026185 5.700345 6.817864 38 H 10.971877 10.242522 10.818345 7.063405 8.931861 39 H 9.411351 8.364117 9.786835 4.994550 8.045866 40 H 7.099396 7.196673 7.761585 2.741944 5.591221 41 H 3.357700 5.078571 4.931273 3.150424 4.414838 42 H 3.376614 7.024970 5.155096 6.903201 5.941830 43 H 2.128704 7.013674 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585660 6.689820 3.866925 2.513065 48 H 3.200020 7.616002 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279468 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756028 4.283207 4.941577 2.469164 0.000000 41 H 8.187348 8.843083 10.147186 7.398553 5.472335 42 H 10.990461 12.196744 13.897880 11.612029 9.505200 43 H 9.597247 11.068634 13.046753 11.520524 9.212919 44 H 5.528254 6.684883 8.665987 8.017189 5.814935 45 H 4.821011 5.454519 7.177340 6.353678 4.313668 46 H 5.806217 6.818423 8.372639 6.278751 3.955106 47 H 5.431123 6.955496 8.830808 7.476277 5.102212 48 H 6.719073 8.079679 9.865095 7.988529 5.618499 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440117 6.187558 4.648969 4.321502 47 H 4.729871 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245881903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847611148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2243 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1307 832. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 0.000001175 -0.000000245 2 9 0.000001248 0.000001519 0.000000514 3 9 0.000000554 0.000000451 0.000000240 4 8 -0.000000047 -0.000000142 -0.000000009 5 7 0.000001233 -0.000000196 0.000000693 6 7 0.000001162 -0.000000917 0.000000716 7 7 0.000002074 -0.000000563 0.000001171 8 7 -0.000000582 0.000000101 -0.000000358 9 7 -0.000002293 -0.000003103 -0.000000939 10 6 0.000001687 -0.000001018 0.000000986 11 6 0.000001834 -0.000000045 0.000000972 12 6 0.000000827 0.000000186 0.000000424 13 6 0.000000316 0.000000435 0.000000123 14 6 -0.000000055 0.000000987 -0.000000106 15 6 -0.000000586 0.000001205 -0.000000420 16 6 -0.000000346 0.000000729 -0.000000245 17 6 -0.000000642 0.000000519 -0.000000389 18 6 -0.000000784 -0.000000026 -0.000000375 19 6 -0.000002225 -0.000002447 -0.000001028 20 6 -0.000001092 -0.000000677 -0.000000537 21 6 -0.000001182 -0.000000891 -0.000000530 22 6 -0.000001406 -0.000001544 -0.000000703 23 6 -0.000001693 -0.000001956 -0.000000713 24 6 -0.000001674 -0.000001732 -0.000000626 25 6 -0.000001303 -0.000001124 -0.000000603 26 6 0.000000602 0.000000732 0.000000247 27 6 0.000000430 0.000000453 0.000000226 28 6 0.000000707 0.000000729 0.000000316 29 6 0.000001132 0.000001274 0.000000493 30 6 0.000001305 0.000001530 0.000000593 31 6 0.000001066 0.000001248 0.000000450 32 1 0.000001729 -0.000001580 0.000001076 33 1 0.000002030 0.000000493 0.000001035 34 1 -0.000000282 -0.000000289 -0.000000128 35 1 0.000000263 0.000001419 0.000000012 36 1 -0.000000735 0.000000536 -0.000000438 37 1 -0.000001016 -0.000000557 -0.000000492 38 1 -0.000001579 -0.000001649 -0.000000719 39 1 -0.000001855 -0.000002038 -0.000000799 40 1 -0.000001276 -0.000000940 -0.000000603 41 1 0.000000122 0.000000023 0.000000061 42 1 0.000001337 0.000001466 0.000000580 43 1 0.000001650 0.000001957 0.000000704 44 1 0.000001066 0.000000630 0.000000512 45 1 0.000000602 -0.000000123 0.000000333 46 1 -0.000000869 0.000000752 -0.000000536 47 1 -0.000000839 0.000001585 -0.000000599 48 1 -0.000000395 0.000001424 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000029 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -5.00D-11 DEPred=-4.30D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.80028341D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 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-0.01349 -0.00000 0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.351732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900783 8.090878 6.694022 2 9 0 -1.723583 11.016831 3.033688 3 9 0 2.311106 9.211236 -0.086296 4 8 0 1.182476 8.320971 4.470143 5 7 0 1.081510 11.278839 4.989416 6 7 0 2.355129 11.067834 5.378270 7 7 0 2.183430 13.004723 4.225257 8 7 0 -0.474353 7.323283 6.509524 9 7 0 3.564407 4.010968 12.041764 10 6 0 2.971818 12.129557 4.897536 11 6 0 1.001203 12.430695 4.301003 12 6 0 0.044762 10.309829 5.235365 13 6 0 0.064245 9.133179 4.230342 14 6 0 -1.252285 8.309440 4.388234 15 6 0 -1.246108 7.079320 3.480136 16 6 0 -1.420539 7.885674 5.816485 17 6 0 -2.169492 7.369037 8.064586 18 6 0 -0.874050 7.026985 7.792593 19 6 0 2.813709 4.524031 11.323196 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191029 6.312012 10.084740 22 6 0 0.701852 5.700226 10.942724 23 6 0 1.886964 5.155098 10.439295 24 6 0 2.162953 5.231816 9.071936 25 6 0 1.260647 5.843272 8.221562 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193202 1.985009 28 6 0 1.305879 9.653691 0.684419 29 6 0 0.399086 10.549138 0.148832 30 6 0 -0.633366 11.001686 0.958247 31 6 0 -0.719159 10.539111 2.255734 32 1 0 4.028172 12.281093 5.043872 33 1 0 0.073621 12.798901 3.895158 34 1 0 1.028596 7.882529 5.322473 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727597 7.220907 8.972598 37 1 0 -1.093596 6.747545 10.489839 38 1 0 0.493944 5.647138 12.001436 39 1 0 3.079414 4.810837 8.684725 40 1 0 1.467103 5.898024 7.163130 41 1 0 1.944574 8.498221 2.371699 42 1 0 0.505979 10.884631 -0.871753 43 1 0 -1.366780 11.708176 0.598853 44 1 0 -0.910072 10.827571 5.197694 45 1 0 0.190115 9.913133 6.237514 46 1 0 -0.387991 6.452607 3.714440 47 1 0 -2.155283 6.497306 3.620381 48 1 0 -1.183231 7.378013 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831672 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378424 3.429588 5.616915 3.004800 0.000000 6 N 6.182078 4.704844 5.771514 3.121709 1.348271 7 N 7.489319 4.542721 5.744244 4.795770 2.185598 8 N 2.551627 5.223438 7.404593 2.810612 4.514185 9 N 9.329667 12.577376 13.255315 9.032119 10.427001 10 C 7.350220 5.172899 5.813065 4.229626 2.074952 11 C 6.307619 3.321079 5.597245 4.117196 1.344296 12 C 3.965812 2.911061 5.887555 2.415682 1.440249 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942410 18 C 2.538971 6.267995 8.774569 4.116111 5.455299 19 C 8.173559 11.465576 12.345000 8.002626 9.420442 20 C 3.976234 7.543416 9.508917 4.793164 6.229248 21 C 4.690852 8.614022 10.868126 6.119325 7.228489 22 C 6.061820 9.833711 11.685725 6.999544 8.167432 23 C 6.750436 10.111329 11.288056 6.793366 8.237120 24 C 6.282526 9.221280 9.986539 5.628563 7.375838 25 C 4.970172 7.911092 9.025916 4.496471 6.326472 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351664 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731216 3.612043 2.345440 4.924648 4.942612 30 C 6.820051 2.344409 3.600930 4.776706 4.389525 31 C 5.518309 1.357313 4.053500 3.666056 3.355983 32 H 8.263856 6.222692 6.220205 4.910165 3.112924 33 H 6.232672 2.673546 5.807724 4.648874 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413012 35 H 2.839178 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063902 6.844111 37 H 4.413467 8.614980 11.380527 6.625173 7.451065 38 H 6.757564 10.685108 12.732562 8.021461 9.012753 39 H 7.105232 9.670437 9.842998 5.803629 7.712456 40 H 4.909897 7.309921 8.015229 3.633712 5.816089 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755115 4.498988 2.583733 5.963711 5.902536 43 H 7.251834 2.556107 4.497887 5.740971 5.045344 44 H 3.700192 2.319600 6.396020 3.345315 2.052662 45 H 3.616997 3.891644 6.706850 2.577472 2.053652 46 H 4.227997 4.804099 5.416711 2.555041 5.203606 47 H 3.541540 4.577846 6.407301 3.897241 5.934151 48 H 4.647036 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827770 6.675361 0.000000 9 N 9.780790 11.995520 7.608462 0.000000 10 C 1.318584 1.356256 6.129834 10.830634 0.000000 11 C 2.202500 1.316399 5.756777 11.720972 2.080831 12 C 2.435732 3.585620 3.288224 9.919205 3.463119 13 C 3.210729 4.413596 2.959811 9.975294 4.228169 14 C 4.647833 5.820343 2.465269 10.012687 5.718018 15 C 5.699128 6.886751 3.135652 10.288698 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431919 8.090076 2.300827 7.744170 7.689331 18 C 5.708328 7.603119 1.376160 6.844831 7.014862 19 C 8.852898 11.077009 6.466731 1.158931 9.957818 20 C 6.183378 8.269094 2.455416 5.378751 7.478788 21 C 7.159024 9.206735 3.726273 4.819549 8.411570 22 C 7.906181 10.033699 4.865289 3.500815 9.112263 23 C 7.797025 10.015925 5.071484 2.586650 8.973910 24 C 6.909357 9.160175 4.230316 3.503487 8.103006 25 C 6.047995 8.252779 2.851619 4.822716 7.314002 26 C 3.660020 4.168025 4.416995 11.331587 4.287140 27 C 4.040356 4.525590 5.179528 11.554461 4.492819 28 C 5.013279 4.953489 6.521647 12.881404 5.162908 29 C 5.607332 5.082423 7.185223 13.935880 5.627332 30 C 5.335923 4.756034 6.661276 13.759933 5.457787 31 C 4.413731 4.287574 5.338183 12.519263 4.809568 32 H 2.093536 2.144024 6.855709 10.843456 1.077154 33 H 3.225135 2.145373 6.092420 12.481208 3.138842 34 H 3.450938 5.364177 1.995170 8.158933 4.689768 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317933 8.950305 3.339809 7.701481 8.554782 37 H 7.529059 9.441195 4.069133 5.620882 8.761706 38 H 8.758669 10.837775 5.823072 3.479429 9.931113 39 H 7.113877 9.371734 4.865506 3.484927 8.241239 40 H 5.540871 7.723302 2.495559 5.635666 6.799197 41 H 3.976297 4.878657 4.934904 10.782831 4.541110 42 H 6.520407 5.769588 8.253938 14.945238 6.396476 43 H 6.091425 5.237923 7.413483 14.645949 6.122064 44 H 3.279004 3.905814 3.767065 10.645578 4.105402 45 H 2.599792 4.192900 2.687533 8.939279 3.800782 46 H 5.620797 7.057150 2.928827 9.535584 6.701924 47 H 6.657606 7.844539 3.443096 10.479333 7.722729 48 H 5.898804 6.796929 4.135803 11.232157 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059621 4.642809 4.775270 3.903996 4.685484 18 C 6.701333 4.261537 4.243357 3.657514 4.328793 19 C 10.729013 8.843316 8.894514 8.885681 9.193760 20 C 7.539336 5.241591 5.256566 4.914254 5.440693 21 C 8.503606 6.289243 6.503701 6.129124 6.732217 22 C 9.460512 7.365742 7.566226 7.320382 7.834965 23 C 9.560204 7.552870 7.595955 7.511331 7.870747 24 C 8.714088 6.707625 6.562488 6.562978 6.804645 25 C 7.670217 5.508710 5.308927 5.204922 5.503886 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986431 3.631132 2.524537 3.557026 3.573422 28 C 4.569930 4.767813 3.792909 4.697814 4.577778 29 C 4.598187 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501494 3.035396 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585188 5.825818 4.937392 5.690518 37 H 8.659565 6.449436 6.798025 6.300340 7.019207 38 H 10.274757 8.229349 8.528014 8.252152 8.814278 39 H 9.033173 7.165620 6.900392 7.033041 7.137500 40 H 7.147351 5.020295 4.586446 4.572750 4.724555 41 H 4.480682 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676125 5.091554 5.453683 44 H 2.650855 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496326 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277353 6.743691 27 C 4.831656 7.194106 6.541543 10.561881 7.379016 28 C 6.074319 8.471405 7.885291 11.906744 8.755035 29 C 6.521301 8.908972 8.511963 12.922799 9.527377 30 C 5.825088 8.127476 7.909769 12.699390 9.051040 31 C 4.495733 6.774629 6.558645 11.440333 7.717164 32 H 7.043089 8.465462 7.693693 10.053699 7.990195 33 H 5.483048 7.204104 7.028734 11.452394 8.019262 34 H 2.498463 4.243892 3.233189 7.104563 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832542 6.940990 42 H 7.578769 9.968736 9.584195 13.946312 10.596231 43 H 6.468238 8.672349 8.596873 13.568344 9.808875 44 H 3.049301 4.665476 4.602092 9.545834 5.747079 45 H 2.623369 3.921526 3.446820 7.860651 4.308946 46 H 2.745620 4.789296 4.146986 8.477232 5.020526 47 H 2.700053 4.528915 4.396529 9.376463 5.559680 48 H 3.427317 5.715044 5.377683 10.154584 6.478350 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055090 9.015267 7.911975 6.700168 27 C 8.711407 9.628427 9.393108 8.173892 7.079446 28 C 10.088290 11.010339 10.757909 9.520399 8.445701 29 C 10.817751 11.836879 11.713371 10.535983 9.383839 30 C 10.270422 11.383236 11.420372 10.341312 9.107813 31 C 8.912946 10.044793 10.136574 9.106841 7.846122 32 H 8.879298 9.442917 9.191037 8.330466 7.694313 33 H 8.969988 10.022677 10.224562 9.403463 8.276930 34 H 5.160736 6.037916 5.861530 4.729854 3.552061 35 H 6.797325 8.060483 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101406 8.733034 7.457229 6.460450 42 H 11.892829 12.903421 12.754390 11.557544 10.424644 43 H 10.976476 12.139619 12.262298 11.233672 9.970264 44 H 6.692571 7.867231 8.214300 7.467644 6.220854 45 H 5.283417 6.336360 6.570628 5.817282 4.652553 46 H 6.374894 7.348600 7.216829 6.058086 4.837711 47 H 6.758739 7.900333 8.039830 7.068810 5.767773 48 H 7.786839 8.873832 8.856156 7.736159 6.465979 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176870 5.176491 5.772257 6.334930 6.329230 33 H 3.348069 4.237496 4.660434 4.382045 3.515004 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262800 9.533167 9.935397 9.105487 37 H 8.309208 9.146084 10.504734 11.118301 10.448003 38 H 10.029801 10.650153 12.032730 12.826645 12.324529 39 H 8.139341 8.219550 9.518590 10.628910 10.574015 40 H 5.883835 6.142787 7.490309 8.483743 8.304210 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774544 0.000000 33 H 2.902217 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017850 4.409610 3.507371 0.000000 36 H 7.756324 9.310252 8.046194 5.279218 5.197184 37 H 9.072853 9.301141 9.026136 5.700312 6.817858 38 H 10.971861 10.242453 10.818324 7.063383 8.931858 39 H 9.411386 8.364250 9.786925 4.994585 8.045872 40 H 7.099434 7.196798 7.761671 2.742000 5.591227 41 H 3.357700 5.078583 4.931252 3.150422 4.414838 42 H 3.376614 7.024996 5.155075 6.903200 5.941829 43 H 2.128704 7.013696 3.758997 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665051 3.718583 2.379853 3.252109 46 H 4.351667 7.432438 6.365626 2.576270 3.053654 47 H 4.501211 8.585665 6.689814 3.866917 2.513064 48 H 3.200022 7.616010 5.752992 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843050 10.147159 7.398578 5.472368 42 H 10.990456 12.196716 13.897858 11.612054 9.505227 43 H 9.597239 11.068608 13.046738 11.520557 9.212952 44 H 5.528229 6.684840 8.665971 8.017260 5.815009 45 H 4.820976 5.454460 7.177313 6.353764 4.313765 46 H 5.806226 6.818423 8.372627 6.278697 3.955047 47 H 5.431147 6.955519 8.830814 7.476216 5.102145 48 H 6.719085 8.079681 9.865087 7.988488 5.618459 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440123 6.187561 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245514670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847243888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000016 -0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2391 617. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001182 -0.000000225 2 9 0.000001223 0.000001542 0.000000525 3 9 0.000000555 0.000000452 0.000000248 4 8 -0.000000125 -0.000000156 -0.000000060 5 7 0.000001510 -0.000000254 0.000000607 6 7 0.000001094 -0.000000836 0.000000822 7 7 0.000002039 -0.000000392 0.000001264 8 7 -0.000000610 0.000000171 -0.000000260 9 7 -0.000002310 -0.000003103 -0.000000941 10 6 0.000001657 -0.000001320 0.000000878 11 6 0.000001797 0.000000065 0.000000974 12 6 0.000000769 0.000000150 0.000000452 13 6 0.000000429 0.000000363 0.000000128 14 6 -0.000000150 0.000000948 -0.000000131 15 6 -0.000000537 0.000001219 -0.000000434 16 6 -0.000000123 0.000000652 -0.000000236 17 6 -0.000000615 0.000000443 -0.000000397 18 6 -0.000000781 -0.000000000 -0.000000441 19 6 -0.000002042 -0.000002523 -0.000000872 20 6 -0.000001115 -0.000000672 -0.000000562 21 6 -0.000001220 -0.000000890 -0.000000570 22 6 -0.000001509 -0.000001531 -0.000000638 23 6 -0.000001763 -0.000001927 -0.000000789 24 6 -0.000001587 -0.000001732 -0.000000701 25 6 -0.000001379 -0.000001043 -0.000000625 26 6 0.000000583 0.000000742 0.000000325 27 6 0.000000479 0.000000470 0.000000115 28 6 0.000000696 0.000000697 0.000000401 29 6 0.000001131 0.000001277 0.000000496 30 6 0.000001349 0.000001557 0.000000474 31 6 0.000001048 0.000001224 0.000000497 32 1 0.000001721 -0.000001567 0.000001059 33 1 0.000001980 0.000000483 0.000001032 34 1 -0.000000289 -0.000000255 -0.000000099 35 1 0.000000262 0.000001448 0.000000003 36 1 -0.000000748 0.000000557 -0.000000452 37 1 -0.000001021 -0.000000606 -0.000000498 38 1 -0.000001589 -0.000001677 -0.000000710 39 1 -0.000001833 -0.000002014 -0.000000796 40 1 -0.000001260 -0.000000917 -0.000000586 41 1 0.000000111 0.000000008 0.000000035 42 1 0.000001323 0.000001469 0.000000592 43 1 0.000001652 0.000001964 0.000000708 44 1 0.000001047 0.000000637 0.000000510 45 1 0.000000595 -0.000000090 0.000000340 46 1 -0.000000873 0.000000756 -0.000000527 47 1 -0.000000857 0.000001579 -0.000000597 48 1 -0.000000419 0.000001451 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000001037 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 0.000000039 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 9.09D-12 DEPred=-1.35D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.86748792D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 -0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 -0.00000 -0.00000 2.13789 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00001 0.00001 2.15095 A42 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 -0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 -0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 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-0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.024958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900811 8.090819 6.694002 2 9 0 -1.723563 11.016857 3.033714 3 9 0 2.311072 9.211223 -0.086317 4 8 0 1.182463 8.320936 4.470122 5 7 0 1.081546 11.278809 4.989412 6 7 0 2.355171 11.067776 5.378228 7 7 0 2.183471 13.004693 4.225264 8 7 0 -0.474357 7.323295 6.509528 9 7 0 3.564432 4.011058 12.041795 10 6 0 2.971864 12.129499 4.897500 11 6 0 1.001238 12.430682 4.301028 12 6 0 0.044789 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309447 4.388235 15 6 0 -1.246149 7.079337 3.480123 16 6 0 -1.420548 7.885668 5.816483 17 6 0 -2.169519 7.368980 8.064566 18 6 0 -0.874063 7.026968 7.792588 19 6 0 2.813728 4.524101 11.323221 20 6 0 0.071476 6.388579 8.713489 21 6 0 -0.191079 6.311942 10.084729 22 6 0 0.701810 5.700178 10.942720 23 6 0 1.886974 5.155145 10.439311 24 6 0 2.163005 5.231933 9.071966 25 6 0 1.260690 5.843367 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216686 9.193189 1.984996 28 6 0 1.305858 9.653688 0.684409 29 6 0 0.399076 10.549155 0.148838 30 6 0 -0.633362 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028224 12.281016 5.043810 33 1 0 0.073649 12.798910 3.895216 34 1 0 1.028590 7.882508 5.322460 35 1 0 -2.084134 8.959733 4.117385 36 1 0 -2.727633 7.220829 8.972569 37 1 0 -1.093689 6.747399 10.489815 38 1 0 0.493867 5.647034 12.001423 39 1 0 3.079505 4.811027 8.684769 40 1 0 1.467181 5.898172 7.163162 41 1 0 1.944547 8.498192 2.371674 42 1 0 0.505966 10.884654 -0.871745 43 1 0 -1.366767 11.708218 0.598883 44 1 0 -0.910038 10.827564 5.197713 45 1 0 0.190149 9.913107 6.237514 46 1 0 -0.388038 6.452609 3.714410 47 1 0 -2.155331 6.497334 3.620374 48 1 0 -1.183283 7.378040 2.435283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831699 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655290 4.216188 4.777814 0.000000 5 N 5.378483 3.429579 5.616909 3.004806 0.000000 6 N 6.182142 4.704828 5.771481 3.121703 1.348271 7 N 7.489376 4.542709 5.744252 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329668 12.577346 13.255329 9.032113 10.426938 10 C 7.350283 5.172882 5.813038 4.229628 2.074951 11 C 6.307671 3.321072 5.597265 4.117213 1.344296 12 C 3.965866 2.911060 5.887553 2.415683 1.440250 13 C 3.993454 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753667 3.991399 5.469759 2.901694 5.033059 16 C 1.733004 4.199996 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942454 18 C 2.538971 6.267993 8.774577 4.116119 5.455305 19 C 8.173561 11.465548 12.345012 8.002621 9.420386 20 C 3.976234 7.543405 9.508927 4.793168 6.229233 21 C 4.690850 8.614032 10.868155 6.119354 7.228527 22 C 6.061819 9.833712 11.685753 6.999566 8.167448 23 C 6.750438 10.111306 11.288068 6.793364 8.237074 24 C 6.282529 9.221238 9.986532 5.628531 7.375738 25 C 4.970175 7.911053 9.025906 4.496436 6.326378 26 C 5.198977 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820066 2.344410 3.600930 4.776706 4.389514 31 C 5.518328 1.357313 4.053500 3.666055 3.355974 32 H 8.263923 6.222672 6.220164 4.910164 3.112923 33 H 6.232716 2.673550 5.807768 4.648896 2.126930 34 H 4.167099 4.757820 5.715341 0.970761 3.413003 35 H 2.839178 2.352895 6.087051 3.347109 4.019960 36 H 2.445146 7.119549 10.555266 6.063919 6.844164 37 H 4.413464 8.615013 11.380571 6.625224 7.451158 38 H 6.757562 10.685120 12.732601 8.021497 9.012800 39 H 7.105235 9.670378 9.842976 5.803575 7.712309 40 H 4.909904 7.309864 8.015198 3.633636 5.815939 41 H 6.505841 4.498556 2.585435 2.239571 3.915246 42 H 8.755123 4.498988 2.583733 5.963711 5.902526 43 H 7.251851 2.556108 4.497887 5.740971 5.045331 44 H 3.700247 2.319600 6.396021 3.345315 2.052662 45 H 3.617063 3.891644 6.706848 2.577474 2.053653 46 H 4.227970 4.804095 5.416703 2.555038 5.203606 47 H 3.541486 4.577847 6.407302 3.897238 5.934150 48 H 4.647004 3.727064 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780732 11.995445 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830567 0.000000 11 C 2.202501 1.316399 5.756757 11.720901 2.080831 12 C 2.435731 3.585620 3.288201 9.919154 3.463119 13 C 3.210719 4.413601 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718014 15 C 5.699119 6.886754 3.135677 10.288744 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176400 17 C 6.431977 8.090119 2.300827 7.744172 7.689387 18 C 5.708346 7.603125 1.376160 6.844832 7.014878 19 C 8.852847 11.076943 6.466733 1.158931 9.957759 20 C 6.183374 8.269078 2.455417 5.378752 7.478782 21 C 7.159085 9.206777 3.726278 4.819548 8.411630 22 C 7.906218 10.033718 4.865293 3.500814 9.112300 23 C 7.796985 10.015873 5.071485 2.586650 8.973866 24 C 6.909247 9.160062 4.230315 3.503487 8.102890 25 C 6.047893 8.252678 2.851616 4.822717 7.313898 26 C 3.659998 4.168028 4.416991 11.331576 4.287124 27 C 4.040328 4.525599 5.179529 11.554463 4.492800 28 C 5.013246 4.953493 6.521649 12.881407 5.162882 29 C 5.607299 5.082419 7.185223 13.935876 5.627301 30 C 5.335895 4.756024 6.661273 13.759919 5.457759 31 C 4.413708 4.287567 5.338177 12.519245 4.809546 32 H 2.093536 2.144024 6.855696 10.843390 1.077154 33 H 3.225135 2.145373 6.092397 12.481133 3.138843 34 H 3.450922 5.364176 1.995169 8.158926 4.689759 35 H 5.073559 5.880969 3.315367 10.917507 6.018231 36 H 7.318004 8.950360 3.339809 7.701485 8.554852 37 H 7.529184 9.441298 4.069142 5.620880 8.761832 38 H 8.758744 10.837830 5.823077 3.479428 9.931190 39 H 7.113704 9.371565 4.865501 3.484929 8.241057 40 H 5.540696 7.723144 2.495552 5.635666 6.799024 41 H 3.976273 4.878672 4.934908 10.782841 4.541098 42 H 6.520373 5.769583 8.253939 14.945236 6.396443 43 H 6.091398 5.237908 7.413478 14.645929 6.122034 44 H 3.279006 3.905810 3.767038 10.645521 4.105402 45 H 2.599799 4.192898 2.687505 8.939220 3.800786 46 H 5.620788 7.057155 2.928862 9.535646 6.701919 47 H 6.657599 7.844541 3.443123 10.479389 7.722724 48 H 5.898791 6.796933 4.135825 11.232206 6.775258 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428785 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891604 2.505337 1.499263 2.477734 17 C 7.059656 4.642843 4.775285 3.903996 4.685469 18 C 6.701333 4.261538 4.243361 3.657517 4.328804 19 C 10.728948 8.843268 8.894500 8.885687 9.193803 20 C 7.539315 5.241572 5.256562 4.914258 5.440717 21 C 8.503634 6.289267 6.503721 6.129132 6.732228 22 C 9.460519 7.365748 7.566239 7.320389 7.834984 23 C 9.560151 7.552830 7.595943 7.511336 7.870786 24 C 8.713985 6.707544 6.562452 6.562981 6.804699 25 C 7.670124 5.508631 5.308889 5.204923 5.503937 26 C 3.274634 2.526940 1.516902 2.515737 3.005705 27 C 3.986450 3.631131 2.524537 3.557026 3.573420 28 C 4.569947 4.767811 3.792909 4.697815 4.577777 29 C 4.598198 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274277 3.084531 2.547438 3.131009 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707067 5.884530 34 H 4.661541 2.620543 1.920115 2.501500 3.035412 35 H 4.647658 2.757700 2.158324 1.090038 2.155043 36 H 7.929082 5.585229 5.825836 4.937390 5.690499 37 H 8.659648 6.449504 6.798069 6.300352 7.019203 38 H 10.274794 8.229376 8.528039 8.252161 8.814289 39 H 9.033024 7.165506 6.900336 7.033041 7.137566 40 H 7.147209 5.020172 4.586378 4.572748 4.724625 41 H 4.480705 3.884816 2.719075 3.784436 3.663653 42 H 5.421538 6.151420 5.412401 6.114783 6.040621 43 H 4.453681 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192426 5.727869 10.277343 6.743691 27 C 4.831657 7.194115 6.541549 10.561883 7.379021 28 C 6.074320 8.471413 7.885297 11.906748 8.755041 29 C 6.521303 8.908981 8.511968 12.922796 9.527379 30 C 5.825090 8.127486 7.909772 12.699377 9.051038 31 C 4.495735 6.774640 6.558646 11.440316 7.717160 32 H 7.043098 8.465524 7.693713 10.053643 7.990195 33 H 5.483051 7.204126 7.028726 11.452325 8.019234 34 H 2.498469 4.243908 3.233198 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724997 2.720557 4.572256 2.154460 38 H 6.850544 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578771 9.968743 9.584200 13.946311 10.596234 43 H 6.468240 8.672359 8.596874 13.568327 9.808870 44 H 3.049303 4.665505 4.602086 9.545780 5.747055 45 H 2.623379 3.921573 3.446824 7.860595 4.308924 46 H 2.745623 4.789287 4.147004 8.477290 5.020562 47 H 2.700050 4.528886 4.396535 9.376515 5.559704 48 H 3.427317 5.715031 5.377693 10.154630 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015260 7.911946 6.700139 27 C 8.711433 9.628450 9.393111 8.173873 7.079426 28 C 10.088315 11.010361 10.757913 9.520384 8.445685 29 C 10.817772 11.836897 11.713370 10.535962 9.383819 30 C 10.270438 11.383246 11.420363 10.341284 9.107786 31 C 8.912962 10.044802 10.136561 9.106808 7.846091 32 H 8.879371 9.442966 9.190997 8.330346 7.694207 33 H 8.970001 10.022670 10.224504 9.403366 8.276842 34 H 5.160763 6.037936 5.861527 4.729824 3.552026 35 H 6.797327 8.060483 8.379221 7.515487 6.143617 36 H 2.914975 4.237328 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385480 2.138125 1.079769 41 H 8.296494 9.101435 8.733044 7.457217 6.460434 42 H 11.892851 12.903439 12.754390 11.557526 10.424626 43 H 10.976489 12.139626 12.262285 11.233641 9.970235 44 H 6.692583 7.867226 8.214254 7.467564 6.220778 45 H 5.283444 6.336366 6.570580 5.817187 4.652459 46 H 6.374916 7.348632 7.216883 6.058158 4.837779 47 H 6.758738 7.900345 8.039876 7.068883 5.767842 48 H 7.786852 8.873855 8.856197 7.736212 6.466028 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176848 5.176463 5.772218 6.334889 6.329193 33 H 3.348099 4.237535 4.660476 4.382083 3.515034 34 H 3.182845 3.590534 4.972472 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943881 4.031681 36 H 7.235677 8.262810 9.533176 9.935406 9.105499 37 H 8.309250 9.146128 10.504776 11.118341 10.448039 38 H 10.029827 10.650187 12.032764 12.826673 12.324551 39 H 8.139293 8.219513 9.518558 10.628873 10.573970 40 H 5.883781 6.142742 7.490270 8.483703 8.304164 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799994 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774517 0.000000 33 H 2.902242 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017842 4.409611 3.507374 0.000000 36 H 7.756338 9.310330 8.046222 5.279235 5.197181 37 H 9.072890 9.301284 9.026196 5.700359 6.817864 38 H 10.971880 10.242547 10.818342 7.063414 8.931860 39 H 9.411335 8.364053 9.786791 4.994534 8.045864 40 H 7.099381 7.196617 7.761545 2.741921 5.591220 41 H 3.357700 5.078561 4.931290 3.150426 4.414838 42 H 3.376614 7.024950 5.155113 6.903202 5.941831 43 H 2.128704 7.013658 3.759018 6.533451 4.522017 44 H 2.962227 5.150014 2.559364 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432429 6.365641 2.576290 3.053653 47 H 4.501212 8.585657 6.689825 3.866931 2.513065 48 H 3.200018 7.615996 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279462 0.000000 38 H 4.693490 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187353 8.843097 10.147199 7.398546 5.472325 42 H 10.990464 12.196755 13.897887 11.612020 9.505191 43 H 9.597251 11.068642 13.046755 11.520509 9.212906 44 H 5.528266 6.684895 8.665986 8.017153 5.814900 45 H 4.821030 5.454540 7.177344 6.353633 4.313622 46 H 5.806213 6.818428 8.372652 6.278783 3.955139 47 H 5.431111 6.955489 8.830812 7.476312 5.102247 48 H 6.719066 8.079680 9.865103 7.988555 5.618524 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321505 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322967 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246995997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848725261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000010 -0.000025 0.000029 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2612 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3333 646. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000277 0.000001188 -0.000000267 2 9 0.000001217 0.000001530 0.000000552 3 9 0.000000511 0.000000458 0.000000263 4 8 0.000000047 -0.000000148 0.000000042 5 7 0.000000961 -0.000000175 0.000000808 6 7 0.000001304 -0.000000973 0.000000557 7 7 0.000002129 -0.000000695 0.000001017 8 7 -0.000000614 0.000000014 -0.000000280 9 7 -0.000002323 -0.000003067 -0.000000984 10 6 0.000001672 -0.000000796 0.000001180 11 6 0.000001833 -0.000000121 0.000000971 12 6 0.000000816 0.000000196 0.000000416 13 6 0.000000224 0.000000564 0.000000202 14 6 0.000000103 0.000001003 -0.000000131 15 6 -0.000000596 0.000001161 -0.000000410 16 6 -0.000000468 0.000000780 -0.000000185 17 6 -0.000000513 0.000000546 -0.000000366 18 6 -0.000000760 -0.000000044 -0.000000431 19 6 -0.000002107 -0.000002590 -0.000000893 20 6 -0.000001117 -0.000000654 -0.000000568 21 6 -0.000001147 -0.000000893 -0.000000566 22 6 -0.000001515 -0.000001467 -0.000000716 23 6 -0.000001705 -0.000001912 -0.000000712 24 6 -0.000001757 -0.000001667 -0.000000798 25 6 -0.000001289 -0.000001167 -0.000000572 26 6 0.000000655 0.000000661 0.000000215 27 6 0.000000436 0.000000412 0.000000268 28 6 0.000000675 0.000000805 0.000000188 29 6 0.000001185 0.000001219 0.000000519 30 6 0.000001309 0.000001506 0.000000638 31 6 0.000001066 0.000001314 0.000000352 32 1 0.000001746 -0.000001589 0.000001078 33 1 0.000002074 0.000000516 0.000001034 34 1 -0.000000290 -0.000000307 -0.000000177 35 1 0.000000214 0.000001430 0.000000005 36 1 -0.000000738 0.000000514 -0.000000436 37 1 -0.000001019 -0.000000544 -0.000000481 38 1 -0.000001572 -0.000001659 -0.000000687 39 1 -0.000001812 -0.000002061 -0.000000790 40 1 -0.000001272 -0.000000952 -0.000000578 41 1 0.000000120 0.000000036 0.000000097 42 1 0.000001343 0.000001460 0.000000596 43 1 0.000001638 0.000001962 0.000000712 44 1 0.000001106 0.000000616 0.000000513 45 1 0.000000610 -0.000000161 0.000000299 46 1 -0.000000880 0.000000767 -0.000000545 47 1 -0.000000853 0.000001577 -0.000000591 48 1 -0.000000371 0.000001405 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003067 RMS 0.000001038 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 0.000000051 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 3.27D-11 DEPred=-3.02D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.38697076D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43891 0.56109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 0.00000 2.05627 R27 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 -0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R39 2.64003 -0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 -0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 -0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 0.00000 2.04047 R43 2.62838 -0.00000 -0.00000 0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 0.00000 2.61270 R46 2.03733 0.00000 -0.00000 0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 -0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.365716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900795 8.090853 6.694014 2 9 0 -1.723575 11.016842 3.033699 3 9 0 2.311091 9.211229 -0.086305 4 8 0 1.182471 8.320957 4.470134 5 7 0 1.081526 11.278827 4.989413 6 7 0 2.355147 11.067810 5.378253 7 7 0 2.183449 13.004710 4.225259 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564417 4.011004 12.041777 10 6 0 2.971838 12.129533 4.897521 11 6 0 1.001219 12.430690 4.301012 12 6 0 0.044774 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230341 14 6 0 -1.252290 8.309444 4.388235 15 6 0 -1.246125 7.079328 3.480131 16 6 0 -1.420542 7.885672 5.816485 17 6 0 -2.169503 7.369013 8.064578 18 6 0 -0.874055 7.026978 7.792591 19 6 0 2.813717 4.524059 11.323206 20 6 0 0.071481 6.388578 8.713488 21 6 0 -0.191052 6.311980 10.084735 22 6 0 0.701832 5.700202 10.942722 23 6 0 1.886968 5.155117 10.439302 24 6 0 2.162976 5.231868 9.071949 25 6 0 1.260667 5.843315 8.221572 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193196 1.985003 28 6 0 1.305869 9.653689 0.684414 29 6 0 0.399081 10.549144 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255740 32 1 0 4.028195 12.281061 5.043846 33 1 0 0.073634 12.798905 3.895180 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084131 8.959720 4.117377 36 1 0 -2.727612 7.220874 8.972586 37 1 0 -1.093638 6.747477 10.489828 38 1 0 0.493908 5.647088 12.001430 39 1 0 3.079455 4.810922 8.684744 40 1 0 1.467138 5.898092 7.163144 41 1 0 1.944563 8.498208 2.371688 42 1 0 0.505972 10.884639 -0.871750 43 1 0 -1.366775 11.708193 0.598865 44 1 0 -0.910057 10.827569 5.197702 45 1 0 0.190129 9.913123 6.237514 46 1 0 -0.388011 6.452609 3.714428 47 1 0 -2.155303 6.497318 3.620380 48 1 0 -1.183254 7.378025 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831684 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378449 3.429584 5.616913 3.004802 0.000000 6 N 6.182105 4.704838 5.771502 3.121707 1.348271 7 N 7.489344 4.542716 5.744247 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514176 9 N 9.329668 12.577364 13.255321 9.032117 10.426976 10 C 7.350247 5.172892 5.813055 4.229627 2.074951 11 C 6.307642 3.321076 5.597253 4.117203 1.344296 12 C 3.965835 2.911061 5.887554 2.415682 1.440250 13 C 3.993442 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753686 3.991401 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006191 5.942430 18 C 2.538971 6.267994 8.774572 4.116115 5.455302 19 C 8.173560 11.465565 12.345005 8.002624 9.420420 20 C 3.976234 7.543412 9.508921 4.793166 6.229243 21 C 4.690851 8.614028 10.868139 6.119338 7.228508 22 C 6.061819 9.833713 11.685738 6.999554 8.167442 23 C 6.750437 10.111320 11.288061 6.793366 8.237102 24 C 6.282527 9.221262 9.986535 5.628549 7.375795 25 C 4.970173 7.911075 9.025911 4.496455 6.326431 26 C 5.198968 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633980 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389521 31 C 5.518317 1.357313 4.053500 3.666056 3.355979 32 H 8.263885 6.222684 6.220190 4.910164 3.112923 33 H 6.232692 2.673548 5.807741 4.648883 2.126930 34 H 4.167089 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119540 10.555262 6.063910 6.844135 37 H 4.413466 8.614997 11.380547 6.625196 7.451109 38 H 6.757563 10.685116 12.732580 8.021478 9.012777 39 H 7.105233 9.670411 9.842987 5.803605 7.712392 40 H 4.909900 7.309896 8.015214 3.633678 5.816022 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251841 2.556107 4.497887 5.740971 5.045339 44 H 3.700216 2.319600 6.396021 3.345315 2.052662 45 H 3.617025 3.891644 6.706849 2.577473 2.053653 46 H 4.227986 4.804097 5.416707 2.555040 5.203606 47 H 3.541517 4.577847 6.407301 3.897240 5.934151 48 H 4.647022 3.727067 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780767 11.995490 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830607 0.000000 11 C 2.202501 1.316399 5.756769 11.720944 2.080831 12 C 2.435731 3.585620 3.288215 9.919185 3.463119 13 C 3.210725 4.413598 2.959807 9.975288 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699125 6.886752 3.135663 10.288717 6.730882 16 C 4.957205 6.459513 1.300712 8.866630 6.176395 17 C 6.431944 8.090096 2.300827 7.744171 7.689355 18 C 5.708336 7.603123 1.376160 6.844832 7.014869 19 C 8.852878 11.076983 6.466732 1.158931 9.957794 20 C 6.183377 8.269088 2.455417 5.378751 7.478786 21 C 7.159053 9.206756 3.726275 4.819549 8.411598 22 C 7.906199 10.033710 4.865291 3.500815 9.112281 23 C 7.797009 10.015904 5.071484 2.586650 8.973893 24 C 6.909309 9.160126 4.230315 3.503487 8.102955 25 C 6.047950 8.252735 2.851618 4.822716 7.313956 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040345 4.525594 5.179528 11.554462 4.492811 28 C 5.013266 4.953491 6.521647 12.881405 5.162898 29 C 5.607319 5.082422 7.185223 13.935879 5.627320 30 C 5.335912 4.756030 6.661275 13.759928 5.457777 31 C 4.413722 4.287572 5.338181 12.519256 4.809560 32 H 2.093536 2.144024 6.855703 10.843430 1.077154 33 H 3.225135 2.145373 6.092410 12.481178 3.138843 34 H 3.450931 5.364176 1.995169 8.158931 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018236 36 H 7.317963 8.950329 3.339809 7.701482 8.554812 37 H 7.529117 9.441244 4.069137 5.620881 8.761764 38 H 8.758705 10.837804 5.823074 3.479429 9.931150 39 H 7.113801 9.371659 4.865504 3.484928 8.241159 40 H 5.540793 7.723231 2.495556 5.635666 6.799119 41 H 3.976288 4.878663 4.934906 10.782835 4.541106 42 H 6.520394 5.769587 8.253938 14.945237 6.396463 43 H 6.091415 5.237917 7.413481 14.645941 6.122053 44 H 3.279005 3.905812 3.767054 10.645555 4.105402 45 H 2.599795 4.192899 2.687521 8.939256 3.800783 46 H 5.620793 7.057152 2.928842 9.535610 6.701922 47 H 6.657603 7.844540 3.443107 10.479355 7.722727 48 H 5.898799 6.796931 4.135812 11.232178 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059637 4.642824 4.775277 3.903996 4.685477 18 C 6.701334 4.261538 4.243359 3.657516 4.328797 19 C 10.728987 8.843297 8.894509 8.885684 9.193778 20 C 7.539329 5.241584 5.256565 4.914256 5.440703 21 C 8.503621 6.289256 6.503711 6.129128 6.732221 22 C 9.460518 7.365747 7.566233 7.320385 7.834972 23 C 9.560183 7.552854 7.595950 7.511333 7.870763 24 C 8.714044 6.707590 6.562472 6.562979 6.804668 25 C 7.670176 5.508676 5.308910 5.204922 5.503908 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569937 4.767813 3.792909 4.697814 4.577777 29 C 4.598191 5.104471 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661540 2.620549 1.920116 2.501497 3.035403 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929058 5.585207 5.825826 4.937391 5.690509 37 H 8.659606 6.449469 6.798046 6.300345 7.019205 38 H 10.274777 8.229364 8.528027 8.252156 8.814282 39 H 9.033107 7.165570 6.900367 7.033041 7.137528 40 H 7.147287 5.020240 4.586415 4.572749 4.724585 41 H 4.480691 3.884816 2.719074 3.784436 3.663653 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088582 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521080 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277350 6.743691 27 C 4.831656 7.194110 6.541545 10.561882 7.379018 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127480 7.909771 12.699385 9.051040 31 C 4.495734 6.774634 6.558646 11.440326 7.717163 32 H 7.043092 8.465489 7.693702 10.053676 7.990195 33 H 5.483049 7.204115 7.028731 11.452367 8.019251 34 H 2.498466 4.243899 3.233192 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025090 2.674280 4.583378 2.142896 41 H 4.854457 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568337 9.808873 44 H 3.049302 4.665490 4.602091 9.545813 5.747070 45 H 2.623373 3.921546 3.446823 7.860629 4.308938 46 H 2.745622 4.789292 4.146993 8.477256 5.020541 47 H 2.700052 4.528902 4.396531 9.376484 5.559689 48 H 3.427317 5.715038 5.377688 10.154603 6.478360 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015265 7.911963 6.700155 27 C 8.711419 9.628438 9.393109 8.173883 7.079437 28 C 10.088301 11.010349 10.757911 9.520392 8.445694 29 C 10.817761 11.836888 11.713371 10.535973 9.383830 30 C 10.270430 11.383241 11.420369 10.341300 9.107801 31 C 8.912955 10.044798 10.136569 9.106827 7.846108 32 H 8.879332 9.442941 9.191021 8.330413 7.694266 33 H 8.969997 10.022677 10.224539 9.403422 8.276892 34 H 5.160748 6.037925 5.861529 4.729841 3.552045 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296477 9.101419 8.733038 7.457223 6.460442 42 H 11.892839 12.903430 12.754390 11.557536 10.424635 43 H 10.976483 12.139624 12.262293 11.233658 9.970251 44 H 6.692579 7.867232 8.214282 7.467610 6.220822 45 H 5.283431 6.336366 6.570609 5.817242 4.652513 46 H 6.374903 7.348613 7.216851 6.058117 4.837740 47 H 6.758737 7.900336 8.039848 7.068841 5.767802 48 H 7.786844 8.873841 8.856173 7.736181 6.466000 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176861 5.176480 5.772242 6.334914 6.329216 33 H 3.348081 4.237512 4.660451 4.382060 3.515016 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235669 8.262804 9.533171 9.935401 9.105493 37 H 8.309228 9.146105 10.504753 11.118320 10.448020 38 H 10.029814 10.650169 12.032746 12.826659 12.324541 39 H 8.139319 8.219533 9.518575 10.628893 10.573995 40 H 5.883810 6.142766 7.490291 8.483724 8.304189 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616188 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528316 5.915556 5.449094 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902227 4.150439 0.000000 34 H 4.417800 5.331265 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310286 8.046208 5.279225 5.197183 37 H 9.072871 9.301207 9.026167 5.700333 6.817861 38 H 10.971871 10.242497 10.818336 7.063397 8.931859 39 H 9.411364 8.364163 9.786866 4.994562 8.045868 40 H 7.099410 7.196717 7.761615 2.741965 5.591223 41 H 3.357700 5.078575 4.931267 3.150424 4.414838 42 H 3.376614 7.024978 5.155090 6.903201 5.941830 43 H 2.128704 7.013681 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379848 3.252110 46 H 4.351664 7.432434 6.365631 2.576279 3.053653 47 H 4.501211 8.585662 6.689819 3.866923 2.513065 48 H 3.200020 7.616005 5.752998 3.671864 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279474 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843072 10.147177 7.398563 5.472348 42 H 10.990459 12.196734 13.897872 11.612038 9.505210 43 H 9.597245 11.068625 13.046747 11.520536 9.212931 44 H 5.528246 6.684868 8.665981 8.017214 5.814961 45 H 4.821000 5.454498 7.177330 6.353707 4.313701 46 H 5.806220 6.818424 8.372637 6.278734 3.955087 47 H 5.431131 6.955504 8.830811 7.476257 5.102190 48 H 6.719077 8.079680 9.865093 7.988516 5.618487 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380581 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245640956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847370199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000009 0.000014 -0.000016 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2752 2637. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 0.000001142 -0.000000226 2 9 0.000001260 0.000001520 0.000000507 3 9 0.000000548 0.000000451 0.000000239 4 8 -0.000000042 -0.000000130 -0.000000016 5 7 0.000001305 -0.000000238 0.000000722 6 7 0.000001123 -0.000000907 0.000000663 7 7 0.000002128 -0.000000558 0.000001195 8 7 -0.000000564 0.000000155 -0.000000444 9 7 -0.000002359 -0.000003040 -0.000001000 10 6 0.000001649 -0.000001024 0.000000970 11 6 0.000001846 -0.000000031 0.000001007 12 6 0.000000858 0.000000209 0.000000411 13 6 0.000000299 0.000000379 0.000000109 14 6 -0.000000071 0.000001000 -0.000000096 15 6 -0.000000594 0.000001221 -0.000000401 16 6 -0.000000328 0.000000707 -0.000000245 17 6 -0.000000755 0.000000528 -0.000000387 18 6 -0.000000792 -0.000000017 -0.000000384 19 6 -0.000002013 -0.000002604 -0.000000828 20 6 -0.000001097 -0.000000691 -0.000000470 21 6 -0.000001221 -0.000000896 -0.000000528 22 6 -0.000001529 -0.000001506 -0.000000691 23 6 -0.000001728 -0.000001925 -0.000000758 24 6 -0.000001618 -0.000001719 -0.000000700 25 6 -0.000001304 -0.000001092 -0.000000653 26 6 0.000000633 0.000000723 0.000000249 27 6 0.000000438 0.000000440 0.000000220 28 6 0.000000751 0.000000681 0.000000343 29 6 0.000001128 0.000001290 0.000000471 30 6 0.000001284 0.000001556 0.000000587 31 6 0.000001016 0.000001276 0.000000483 32 1 0.000001721 -0.000001584 0.000001066 33 1 0.000001986 0.000000512 0.000001027 34 1 -0.000000283 -0.000000289 -0.000000119 35 1 0.000000270 0.000001418 0.000000010 36 1 -0.000000731 0.000000534 -0.000000441 37 1 -0.000001015 -0.000000590 -0.000000500 38 1 -0.000001585 -0.000001678 -0.000000684 39 1 -0.000001810 -0.000002027 -0.000000797 40 1 -0.000001260 -0.000000917 -0.000000617 41 1 0.000000110 0.000000024 0.000000054 42 1 0.000001340 0.000001474 0.000000563 43 1 0.000001655 0.000001962 0.000000708 44 1 0.000001037 0.000000636 0.000000507 45 1 0.000000602 -0.000000134 0.000000355 46 1 -0.000000863 0.000000747 -0.000000536 47 1 -0.000000836 0.000001585 -0.000000600 48 1 -0.000000396 0.000001428 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000025 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 2.73D-12 DEPred=-3.37D-11 R=-8.11D-02 Trust test=-8.11D-02 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.34019409D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69177 0.30823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 -0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 -0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 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0.00058 D98 -3.13372 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 -0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 -0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 0.00000 -0.00000 0.03043 D106 -3.13423 -0.00000 -0.00000 0.00000 -0.00000 -3.13423 D107 -3.11572 0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.334615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900799 8.090845 6.694011 2 9 0 -1.723571 11.016847 3.033703 3 9 0 2.311085 9.211226 -0.086309 4 8 0 1.182469 8.320951 4.470131 5 7 0 1.081532 11.278822 4.989413 6 7 0 2.355154 11.067801 5.378246 7 7 0 2.183456 13.004705 4.225259 8 7 0 -0.474356 7.323291 6.509527 9 7 0 3.564422 4.011019 12.041781 10 6 0 2.971846 12.129523 4.897515 11 6 0 1.001225 12.430687 4.301015 12 6 0 0.044778 10.309819 5.235367 13 6 0 0.064244 9.133172 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246132 7.079331 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169508 7.369005 8.064575 18 6 0 -0.874058 7.026976 7.792590 19 6 0 2.813720 4.524071 11.323210 20 6 0 0.071479 6.388578 8.713488 21 6 0 -0.191062 6.311965 10.084733 22 6 0 0.701824 5.700191 10.942721 23 6 0 1.886970 5.155125 10.439304 24 6 0 2.162986 5.231890 9.071954 25 6 0 1.260675 5.843333 8.221576 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216693 9.193193 1.985001 28 6 0 1.305866 9.653687 0.684413 29 6 0 0.399079 10.549146 0.148835 30 6 0 -0.633364 11.001700 0.958257 31 6 0 -0.719155 10.539120 2.255742 32 1 0 4.028204 12.281048 5.043835 33 1 0 0.073639 12.798906 3.895188 34 1 0 1.028592 7.882517 5.322466 35 1 0 -2.084132 8.959724 4.117379 36 1 0 -2.727618 7.220863 8.972582 37 1 0 -1.093656 6.747448 10.489824 38 1 0 0.493894 5.647066 12.001427 39 1 0 3.079473 4.810958 8.684752 40 1 0 1.467153 5.898121 7.163150 41 1 0 1.944558 8.498203 2.371684 42 1 0 0.505970 10.884642 -0.871749 43 1 0 -1.366772 11.708200 0.598870 44 1 0 -0.910051 10.827568 5.197705 45 1 0 0.190135 9.913119 6.237514 46 1 0 -0.388019 6.452609 3.714424 47 1 0 -2.155312 6.497323 3.620379 48 1 0 -1.183262 7.378029 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831688 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655284 4.216188 4.777814 0.000000 5 N 5.378459 3.429582 5.616913 3.004803 0.000000 6 N 6.182116 4.704835 5.771497 3.121706 1.348271 7 N 7.489353 4.542714 5.744249 4.795778 2.185598 8 N 2.551627 5.223432 7.404595 2.810610 4.514173 9 N 9.329668 12.577359 13.255323 9.032115 10.426966 10 C 7.350257 5.172889 5.813051 4.229627 2.074951 11 C 6.307650 3.321075 5.597256 4.117205 1.344296 12 C 3.965844 2.911060 5.887554 2.415682 1.440250 13 C 3.993445 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753681 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230191 9.481898 5.006194 5.942437 18 C 2.538971 6.267994 8.774573 4.116116 5.455304 19 C 8.173560 11.465561 12.345007 8.002623 9.420411 20 C 3.976234 7.543410 9.508923 4.793166 6.229240 21 C 4.690851 8.614031 10.868144 6.119344 7.228517 22 C 6.061819 9.833714 11.685743 6.999559 8.167447 23 C 6.750437 10.111316 11.288063 6.793365 8.237094 24 C 6.282528 9.221254 9.986532 5.628542 7.375777 25 C 4.970174 7.911068 9.025908 4.496448 6.326414 26 C 5.198971 2.365698 3.614112 2.345787 2.878111 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606996 29 C 7.731221 3.612043 2.345440 4.924647 4.942607 30 C 6.820060 2.344409 3.600930 4.776706 4.389519 31 C 5.518320 1.357313 4.053500 3.666056 3.355978 32 H 8.263895 6.222680 6.220184 4.910164 3.112923 33 H 6.232699 2.673548 5.807748 4.648886 2.126930 34 H 4.167092 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119543 10.555263 6.063912 6.844143 37 H 4.413465 8.615004 11.380556 6.625206 7.451129 38 H 6.757563 10.685119 12.732587 8.021485 9.012788 39 H 7.105234 9.670400 9.842981 5.803594 7.712364 40 H 4.909902 7.309884 8.015207 3.633662 5.815994 41 H 6.505839 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902531 43 H 7.251844 2.556107 4.497887 5.740971 5.045337 44 H 3.700225 2.319600 6.396021 3.345315 2.052662 45 H 3.617036 3.891644 6.706849 2.577473 2.053653 46 H 4.227981 4.804097 5.416705 2.555040 5.203606 47 H 3.541508 4.577847 6.407301 3.897239 5.934151 48 H 4.647017 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675351 0.000000 9 N 9.780757 11.995478 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830596 0.000000 11 C 2.202501 1.316399 5.756766 11.720932 2.080831 12 C 2.435731 3.585620 3.288211 9.919176 3.463119 13 C 3.210723 4.413599 2.959806 9.975285 4.228166 14 C 4.647829 5.820343 2.465271 10.012691 5.718016 15 C 5.699123 6.886752 3.135666 10.288724 6.730881 16 C 4.957207 6.459514 1.300712 8.866631 6.176396 17 C 6.431954 8.090103 2.300827 7.744172 7.689364 18 C 5.708340 7.603124 1.376160 6.844832 7.014872 19 C 8.852869 11.076972 6.466732 1.158931 9.957785 20 C 6.183376 8.269086 2.455417 5.378752 7.478786 21 C 7.159065 9.206766 3.726277 4.819549 8.411611 22 C 7.906208 10.033716 4.865292 3.500815 9.112290 23 C 7.797003 10.015896 5.071485 2.586650 8.973885 24 C 6.909289 9.160106 4.230315 3.503487 8.102934 25 C 6.047932 8.252716 2.851617 4.822716 7.313937 26 C 3.660008 4.168027 4.416993 11.331580 4.287131 27 C 4.040341 4.525595 5.179528 11.554462 4.492809 28 C 5.013262 4.953491 6.521647 12.881405 5.162895 29 C 5.607314 5.082421 7.185223 13.935877 5.627316 30 C 5.335908 4.756028 6.661274 13.759925 5.457772 31 C 4.413718 4.287570 5.338180 12.519253 4.809556 32 H 2.093536 2.144024 6.855702 10.843419 1.077154 33 H 3.225135 2.145373 6.092407 12.481166 3.138843 34 H 3.450929 5.364176 1.995169 8.158929 4.689763 35 H 5.073562 5.880971 3.315367 10.917508 6.018235 36 H 7.317975 8.950338 3.339809 7.701484 8.554824 37 H 7.529141 9.441266 4.069139 5.620881 8.761790 38 H 8.758721 10.837817 5.823075 3.479428 9.931167 39 H 7.113768 9.371628 4.865503 3.484928 8.241125 40 H 5.540760 7.723201 2.495554 5.635666 6.799086 41 H 3.976284 4.878665 4.934906 10.782836 4.541104 42 H 6.520388 5.769586 8.253938 14.945236 6.396458 43 H 6.091410 5.237914 7.413480 14.645938 6.122048 44 H 3.279005 3.905812 3.767050 10.645546 4.105402 45 H 2.599796 4.192899 2.687517 8.939246 3.800784 46 H 5.620792 7.057152 2.928847 9.535619 6.701921 47 H 6.657602 7.844540 3.443111 10.479364 7.722726 48 H 5.898797 6.796931 4.135815 11.232185 6.775262 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428780 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861867 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059643 4.642830 4.775279 3.903996 4.685475 18 C 6.701334 4.261539 4.243360 3.657516 4.328799 19 C 10.728977 8.843289 8.894506 8.885685 9.193784 20 C 7.539326 5.241581 5.256564 4.914256 5.440706 21 C 8.503629 6.289262 6.503715 6.129129 6.732222 22 C 9.460522 7.365750 7.566236 7.320387 7.834975 23 C 9.560175 7.552848 7.595948 7.511334 7.870769 24 C 8.714025 6.707576 6.562465 6.562979 6.804677 25 C 7.670159 5.508661 5.308903 5.204922 5.503916 26 C 3.274628 2.526941 1.516902 2.515737 3.005706 27 C 3.986441 3.631132 2.524537 3.557026 3.573420 28 C 4.569939 4.767812 3.792909 4.697814 4.577776 29 C 4.598193 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126780 6.639810 7.571107 33 H 1.077356 2.827095 3.681035 4.707064 5.884523 34 H 4.661541 2.620548 1.920116 2.501497 3.035405 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929065 5.585213 5.825829 4.937391 5.690506 37 H 8.659624 6.449484 6.798055 6.300348 7.019203 38 H 10.274787 8.229371 8.528032 8.252158 8.814283 39 H 9.033080 7.165549 6.900356 7.033040 7.137539 40 H 7.147260 5.020217 4.586402 4.572747 4.724597 41 H 4.480695 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453681 5.044308 4.676125 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478331 3.711137 1.397661 26 C 3.835243 6.192421 5.727868 10.277348 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471410 7.885294 11.906746 8.755039 29 C 6.521302 8.908977 8.511966 12.922797 9.527378 30 C 5.825089 8.127482 7.909771 12.699383 9.051039 31 C 4.495734 6.774636 6.558646 11.440323 7.717162 32 H 7.043094 8.465499 7.693705 10.053667 7.990196 33 H 5.483050 7.204119 7.028731 11.452356 8.019247 34 H 2.498466 4.243902 3.233194 7.104560 3.827134 35 H 2.116813 4.256528 4.325156 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725000 2.720557 4.572256 2.154459 38 H 6.850543 5.055451 4.635704 2.665088 3.396883 39 H 6.158812 5.871969 4.619209 2.667281 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284531 9.832547 6.940995 42 H 7.578770 9.968740 9.584198 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568334 9.808872 44 H 3.049303 4.665494 4.602090 9.545804 5.747067 45 H 2.623375 3.921554 3.446824 7.860620 4.308935 46 H 2.745622 4.789290 4.146996 8.477265 5.020546 47 H 2.700051 4.528897 4.396531 9.376492 5.559693 48 H 3.427317 5.715036 5.377689 10.154610 6.478363 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012203 9.055101 9.015263 7.911957 6.700149 27 C 8.711424 9.628442 9.393109 8.173879 7.079432 28 C 10.088306 11.010353 10.757911 9.520388 8.445689 29 C 10.817765 11.836891 11.713370 10.535969 9.383825 30 C 10.270434 11.383244 11.420367 10.341294 9.107795 31 C 8.912958 10.044800 10.136566 9.106820 7.846102 32 H 8.879347 9.442951 9.191015 8.330391 7.694246 33 H 8.970002 10.022679 10.224530 9.403404 8.276876 34 H 5.160754 6.037929 5.861528 4.729835 3.552038 35 H 6.797327 8.060483 8.379222 7.515489 6.143619 36 H 2.914978 4.237330 5.264311 5.280520 4.285799 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296483 9.101424 8.733039 7.457220 6.460438 42 H 11.892844 12.903433 12.754390 11.557532 10.424631 43 H 10.976486 12.139626 12.262291 11.233652 9.970245 44 H 6.692583 7.867233 8.214275 7.467596 6.220808 45 H 5.283438 6.336368 6.570601 5.817225 4.652496 46 H 6.374905 7.348617 7.216859 6.058128 4.837751 47 H 6.758736 7.900337 8.039855 7.068853 5.767814 48 H 7.786846 8.873844 8.856179 7.736190 6.466007 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176858 5.176476 5.772237 6.334908 6.329210 33 H 3.348085 4.237517 4.660457 4.382065 3.515020 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235672 8.262806 9.533172 9.935402 9.105495 37 H 8.309237 9.146113 10.504762 11.118328 10.448028 38 H 10.029819 10.650176 12.032752 12.826664 12.324545 39 H 8.139309 8.219525 9.518568 10.628884 10.573985 40 H 5.883799 6.142756 7.490282 8.483716 8.304179 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616186 4.721982 5.487674 5.324555 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774530 0.000000 33 H 2.902230 4.150439 0.000000 34 H 4.417800 5.331264 5.207681 0.000000 35 H 2.797025 7.017846 4.409610 3.507372 0.000000 36 H 7.756332 9.310298 8.046213 5.279228 5.197182 37 H 9.072879 9.301235 9.026181 5.700343 6.817863 38 H 10.971876 10.242517 10.818343 7.063403 8.931860 39 H 9.411353 8.364126 9.786841 4.994552 8.045866 40 H 7.099399 7.196682 7.761591 2.741948 5.591222 41 H 3.357700 5.078572 4.931272 3.150424 4.414838 42 H 3.376614 7.024971 5.155095 6.903201 5.941830 43 H 2.128704 7.013675 3.759008 6.533451 4.522016 44 H 2.962227 5.150014 2.559369 3.528063 2.456504 45 H 4.131972 4.665054 3.718579 2.379846 3.252111 46 H 4.351664 7.432433 6.365634 2.576281 3.053653 47 H 4.501211 8.585661 6.689820 3.866925 2.513065 48 H 3.200020 7.616003 5.753001 3.671867 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279469 0.000000 38 H 4.693493 2.452773 0.000000 39 H 6.293869 4.941991 4.287730 0.000000 40 H 4.756027 4.283206 4.941577 2.469163 0.000000 41 H 8.187348 8.843081 10.147184 7.398555 5.472338 42 H 10.990461 12.196742 13.897878 11.612031 9.505202 43 H 9.597247 11.068632 13.046751 11.520526 9.212921 44 H 5.528252 6.684880 8.665985 8.017194 5.814940 45 H 4.821009 5.454515 7.177337 6.353683 4.313675 46 H 5.806218 6.818424 8.372639 6.278748 3.955102 47 H 5.431125 6.955498 8.830809 7.476273 5.102207 48 H 6.719074 8.079679 9.865095 7.988527 5.618497 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440118 6.187558 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900835 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245990692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847719936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2246 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000252 0.000001182 -0.000000243 2 9 0.000001238 0.000001525 0.000000517 3 9 0.000000550 0.000000452 0.000000244 4 8 -0.000000048 -0.000000143 -0.000000006 5 7 0.000001228 -0.000000213 0.000000677 6 7 0.000001168 -0.000000910 0.000000736 7 7 0.000002077 -0.000000574 0.000001144 8 7 -0.000000591 0.000000075 -0.000000292 9 7 -0.000002332 -0.000003075 -0.000000977 10 6 0.000001682 -0.000001018 0.000000991 11 6 0.000001834 -0.000000023 0.000001000 12 6 0.000000841 0.000000184 0.000000417 13 6 0.000000319 0.000000434 0.000000128 14 6 -0.000000046 0.000000990 -0.000000120 15 6 -0.000000587 0.000001202 -0.000000420 16 6 -0.000000332 0.000000723 -0.000000230 17 6 -0.000000592 0.000000503 -0.000000386 18 6 -0.000000758 -0.000000027 -0.000000399 19 6 -0.000001921 -0.000002657 -0.000000735 20 6 -0.000001110 -0.000000668 -0.000000543 21 6 -0.000001209 -0.000000858 -0.000000638 22 6 -0.000001624 -0.000001440 -0.000000630 23 6 -0.000001775 -0.000001900 -0.000000793 24 6 -0.000001647 -0.000001706 -0.000000879 25 6 -0.000001399 -0.000001072 -0.000000619 26 6 0.000000603 0.000000727 0.000000253 27 6 0.000000436 0.000000450 0.000000221 28 6 0.000000706 0.000000736 0.000000303 29 6 0.000001131 0.000001271 0.000000501 30 6 0.000001308 0.000001529 0.000000590 31 6 0.000001068 0.000001254 0.000000434 32 1 0.000001729 -0.000001582 0.000001075 33 1 0.000002025 0.000000497 0.000001035 34 1 -0.000000287 -0.000000287 -0.000000131 35 1 0.000000256 0.000001421 0.000000009 36 1 -0.000000733 0.000000538 -0.000000449 37 1 -0.000000997 -0.000000568 -0.000000484 38 1 -0.000001563 -0.000001666 -0.000000658 39 1 -0.000001799 -0.000002069 -0.000000790 40 1 -0.000001267 -0.000000949 -0.000000580 41 1 0.000000123 0.000000021 0.000000064 42 1 0.000001338 0.000001465 0.000000583 43 1 0.000001651 0.000001957 0.000000704 44 1 0.000001060 0.000000631 0.000000513 45 1 0.000000602 -0.000000124 0.000000332 46 1 -0.000000868 0.000000752 -0.000000535 47 1 -0.000000842 0.000001585 -0.000000598 48 1 -0.000000394 0.000001425 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000030 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 7.28D-12 DEPred=-5.33D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.91148531D-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= 1.67554880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24578 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A59 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09258 A60 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A61 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A64 2.08049 -0.00000 0.00000 -0.00000 -0.00000 2.08048 A65 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A66 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 -0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 -0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A71 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A72 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A73 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 A74 2.13874 -0.00000 0.00000 -0.00000 -0.00000 2.13874 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A77 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 -0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00001 0.00001 1.20136 D6 -0.89672 0.00000 0.00000 0.00001 0.00001 -0.89671 D7 -2.97703 -0.00000 0.00000 0.00001 0.00001 -2.97702 D8 0.00637 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 -3.13930 0.00000 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0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 0.00000 0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.426203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090879 6.694023 2 9 0 -1.723584 11.016829 3.033686 3 9 0 2.311108 9.211238 -0.086295 4 8 0 1.182477 8.320972 4.470143 5 7 0 1.081508 11.278841 4.989416 6 7 0 2.355127 11.067837 5.378272 7 7 0 2.183428 13.004725 4.225258 8 7 0 -0.474353 7.323282 6.509523 9 7 0 3.564406 4.010964 12.041763 10 6 0 2.971815 12.129560 4.897538 11 6 0 1.001201 12.430696 4.301003 12 6 0 0.044761 10.309830 5.235365 13 6 0 0.064245 9.133180 4.230342 14 6 0 -1.252284 8.309439 4.388234 15 6 0 -1.246106 7.079319 3.480136 16 6 0 -1.420538 7.885674 5.816485 17 6 0 -2.169491 7.369039 8.064586 18 6 0 -0.874049 7.026985 7.792593 19 6 0 2.813708 4.524027 11.323196 20 6 0 0.071484 6.388576 8.713487 21 6 0 -0.191026 6.312018 10.084740 22 6 0 0.701855 5.700230 10.942724 23 6 0 1.886964 5.155096 10.439294 24 6 0 2.162949 5.231808 9.071935 25 6 0 1.260644 5.843266 8.221561 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216706 9.193203 1.985009 28 6 0 1.305880 9.653692 0.684419 29 6 0 0.399087 10.549138 0.148832 30 6 0 -0.633366 11.001685 0.958247 31 6 0 -0.719159 10.539110 2.255733 32 1 0 4.028169 12.281097 5.043874 33 1 0 0.073619 12.798901 3.895156 34 1 0 1.028596 7.882530 5.322473 35 1 0 -2.084129 8.959708 4.117369 36 1 0 -2.727595 7.220910 8.972599 37 1 0 -1.093590 6.747556 10.489840 38 1 0 0.493949 5.647147 12.001437 39 1 0 3.079408 4.810825 8.684722 40 1 0 1.467097 5.898013 7.163128 41 1 0 1.944576 8.498223 2.371700 42 1 0 0.505979 10.884630 -0.871753 43 1 0 -1.366780 11.708174 0.598852 44 1 0 -0.910073 10.827571 5.197693 45 1 0 0.190114 9.913134 6.237514 46 1 0 -0.387988 6.452607 3.714441 47 1 0 -2.155281 6.497304 3.620381 48 1 0 -1.183229 7.378012 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831670 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378421 3.429588 5.616916 3.004800 0.000000 6 N 6.182075 4.704845 5.771516 3.121710 1.348271 7 N 7.489317 4.542721 5.744244 4.795770 2.185598 8 N 2.551627 5.223439 7.404592 2.810612 4.514186 9 N 9.329667 12.577378 13.255316 9.032119 10.427004 10 C 7.350217 5.172900 5.813066 4.229626 2.074952 11 C 6.307616 3.321079 5.597245 4.117195 1.344296 12 C 3.965809 2.911061 5.887555 2.415681 1.440249 13 C 3.993431 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753702 3.991402 5.469760 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230181 9.481895 5.006184 5.942408 18 C 2.538971 6.267994 8.774569 4.116111 5.455298 19 C 8.173559 11.465577 12.345000 8.002627 9.420445 20 C 3.976234 7.543416 9.508917 4.793164 6.229249 21 C 4.690852 8.614021 10.868124 6.119323 7.228486 22 C 6.061820 9.833710 11.685724 6.999542 8.167430 23 C 6.750436 10.111330 11.288056 6.793367 8.237122 24 C 6.282525 9.221283 9.986540 5.628565 7.375844 25 C 4.970171 7.911095 9.025917 4.496473 6.326478 26 C 5.198960 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942612 30 C 6.820050 2.344409 3.600930 4.776706 4.389526 31 C 5.518308 1.357313 4.053500 3.666056 3.355984 32 H 8.263854 6.222692 6.220207 4.910165 3.112924 33 H 6.232670 2.673546 5.807723 4.648873 2.126930 34 H 4.167082 4.757823 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087050 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063902 6.844108 37 H 4.413467 8.614976 11.380524 6.625169 7.451058 38 H 6.757564 10.685106 12.732560 8.021459 9.012749 39 H 7.105231 9.670441 9.843001 5.803633 7.712465 40 H 4.909897 7.309926 8.015232 3.633718 5.816099 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755114 4.498988 2.583733 5.963711 5.902537 43 H 7.251833 2.556107 4.497887 5.740971 5.045344 44 H 3.700189 2.319600 6.396020 3.345315 2.052662 45 H 3.616994 3.891644 6.706850 2.577472 2.053652 46 H 4.227999 4.804099 5.416712 2.555041 5.203606 47 H 3.541543 4.577846 6.407302 3.897241 5.934151 48 H 4.647037 3.727070 4.682896 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675362 0.000000 9 N 9.780794 11.995523 7.608463 0.000000 10 C 1.318584 1.356256 6.129835 10.830637 0.000000 11 C 2.202500 1.316399 5.756778 11.720976 2.080831 12 C 2.435732 3.585620 3.288225 9.919207 3.463119 13 C 3.210729 4.413595 2.959811 9.975295 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886751 3.135651 10.288697 6.730885 16 C 4.957201 6.459509 1.300712 8.866630 6.176391 17 C 6.431917 8.090074 2.300827 7.744170 7.689329 18 C 5.708328 7.603119 1.376160 6.844831 7.014861 19 C 8.852901 11.077012 6.466732 1.158931 9.957821 20 C 6.183378 8.269095 2.455416 5.378751 7.478788 21 C 7.159019 9.206731 3.726273 4.819549 8.411565 22 C 7.906177 10.033696 4.865289 3.500815 9.112259 23 C 7.797027 10.015928 5.071484 2.586650 8.973912 24 C 6.909364 9.160181 4.230317 3.503487 8.103013 25 C 6.048002 8.252785 2.851620 4.822717 7.314009 26 C 3.660021 4.168025 4.416995 11.331588 4.287141 27 C 4.040357 4.525590 5.179528 11.554462 4.492819 28 C 5.013280 4.953488 6.521647 12.881404 5.162909 29 C 5.607333 5.082423 7.185223 13.935881 5.627333 30 C 5.335925 4.756034 6.661276 13.759935 5.457788 31 C 4.413732 4.287574 5.338184 12.519265 4.809569 32 H 2.093536 2.144024 6.855710 10.843460 1.077154 33 H 3.225135 2.145373 6.092420 12.481211 3.138842 34 H 3.450938 5.364177 1.995170 8.158934 4.689769 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317930 8.950302 3.339809 7.701480 8.554779 37 H 7.529050 9.441186 4.069132 5.620883 8.761696 38 H 8.758663 10.837770 5.823071 3.479429 9.931107 39 H 7.113888 9.371745 4.865506 3.484928 8.241251 40 H 5.540883 7.723312 2.495560 5.635667 6.799209 41 H 3.976298 4.878656 4.934904 10.782832 4.541111 42 H 6.520408 5.769589 8.253938 14.945239 6.396477 43 H 6.091427 5.237923 7.413483 14.645950 6.122065 44 H 3.279004 3.905814 3.767066 10.645580 4.105402 45 H 2.599792 4.192900 2.687534 8.939282 3.800782 46 H 5.620797 7.057150 2.928825 9.535582 6.701925 47 H 6.657606 7.844539 3.443094 10.479331 7.722729 48 H 5.898805 6.796930 4.135802 11.232156 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059619 4.642807 4.775269 3.903996 4.685484 18 C 6.701332 4.261537 4.243357 3.657514 4.328793 19 C 10.729016 8.843318 8.894516 8.885682 9.193758 20 C 7.539337 5.241591 5.256566 4.914254 5.440692 21 C 8.503602 6.289240 6.503699 6.129123 6.732217 22 C 9.460510 7.365741 7.566225 7.320381 7.834964 23 C 9.560207 7.552872 7.595955 7.511331 7.870746 24 C 8.714094 6.707630 6.562490 6.562979 6.804643 25 C 7.670223 5.508714 5.308929 5.204922 5.503883 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986430 3.631132 2.524537 3.557026 3.573422 28 C 4.569929 4.767813 3.792909 4.697815 4.577778 29 C 4.598187 5.104471 4.333103 5.071075 5.083688 30 C 3.985963 4.385460 3.832047 4.404095 4.703225 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639814 7.571113 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501494 3.035395 35 H 4.647660 2.757701 2.158325 1.090038 2.155043 36 H 7.929035 5.585186 5.825817 4.937392 5.690519 37 H 8.659558 6.449430 6.798022 6.300339 7.019208 38 H 10.274752 8.229345 8.528012 8.252151 8.814278 39 H 9.033182 7.165627 6.900396 7.033042 7.137497 40 H 7.147360 5.020303 4.586450 4.572751 4.724551 41 H 4.480682 3.884816 2.719074 3.784437 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040623 43 H 4.453683 5.044310 4.676125 5.091554 5.453683 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712334 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934829 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192413 5.727865 10.277354 6.743691 27 C 4.831656 7.194105 6.541542 10.561881 7.379016 28 C 6.074319 8.471405 7.885291 11.906745 8.755035 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127475 7.909769 12.699391 9.051040 31 C 4.495733 6.774628 6.558645 11.440334 7.717164 32 H 7.043088 8.465460 7.693692 10.053702 7.990195 33 H 5.483048 7.204102 7.028734 11.452397 8.019263 34 H 2.498463 4.243892 3.233188 7.104564 3.827131 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725007 2.720556 4.572257 2.154459 38 H 6.850540 5.055455 4.635703 2.665088 3.396883 39 H 6.158814 5.871964 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114039 6.284526 9.832542 6.940990 42 H 7.578769 9.968735 9.584195 13.946313 10.596231 43 H 6.468238 8.672348 8.596873 13.568345 9.808875 44 H 3.049301 4.665474 4.602092 9.545836 5.747080 45 H 2.623368 3.921523 3.446820 7.860654 4.308947 46 H 2.745620 4.789296 4.146985 8.477230 5.020525 47 H 2.700053 4.528916 4.396529 9.376461 5.559679 48 H 3.427317 5.715045 5.377683 10.154583 6.478349 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012187 9.055089 9.015268 7.911977 6.700171 27 C 8.711405 9.628426 9.393108 8.173893 7.079448 28 C 10.088288 11.010337 10.757909 9.520401 8.445703 29 C 10.817749 11.836878 11.713372 10.535984 9.383841 30 C 10.270420 11.383235 11.420373 10.341315 9.107815 31 C 8.912945 10.044792 10.136575 9.106843 7.846124 32 H 8.879293 9.442913 9.191039 8.330473 7.694320 33 H 8.969986 10.022675 10.224564 9.403469 8.276936 34 H 5.160734 6.037915 5.861531 4.729856 3.552063 35 H 6.797325 8.060482 8.379223 7.515493 6.143623 36 H 2.914983 4.237333 5.264308 5.280513 4.285792 37 H 1.080935 2.127349 3.379672 3.861734 3.391938 38 H 2.141255 1.080239 2.150092 3.397066 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385481 2.138126 1.079769 41 H 8.296462 9.101405 8.733034 7.457231 6.460451 42 H 11.892828 12.903420 12.754390 11.557546 10.424645 43 H 10.976474 12.139618 12.262299 11.233674 9.970266 44 H 6.692569 7.867230 8.214302 7.467648 6.220858 45 H 5.283414 6.336359 6.570630 5.817287 4.652559 46 H 6.374894 7.348599 7.216827 6.058083 4.837707 47 H 6.758740 7.900333 8.039828 7.068806 5.767769 48 H 7.786839 8.873831 8.856155 7.736156 6.465977 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176492 5.772258 6.334932 6.329231 33 H 3.348068 4.237495 4.660433 4.382043 3.515004 34 H 3.182844 3.590531 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262799 9.533167 9.935396 9.105487 37 H 8.309205 9.146081 10.504730 11.118298 10.447999 38 H 10.029799 10.650151 12.032728 12.826643 12.324527 39 H 8.139344 8.219553 9.518593 10.628913 10.574019 40 H 5.883839 6.142791 7.490312 8.483746 8.304213 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616192 4.721988 5.487679 5.324559 47 H 3.997925 4.616557 5.528317 5.915556 5.449094 48 H 2.664475 3.042591 3.799992 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774545 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331271 5.207679 0.000000 35 H 2.797024 7.017851 4.409609 3.507371 0.000000 36 H 7.756323 9.310248 8.046192 5.279217 5.197184 37 H 9.072849 9.301131 9.026129 5.700309 6.817857 38 H 10.971859 10.242446 10.818321 7.063381 8.931858 39 H 9.411390 8.364263 9.786934 4.994589 8.045872 40 H 7.099437 7.196811 7.761680 2.742006 5.591228 41 H 3.357700 5.078584 4.931250 3.150422 4.414838 42 H 3.376614 7.024997 5.155074 6.903200 5.941829 43 H 2.128704 7.013697 3.758996 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379854 3.252109 46 H 4.351667 7.432438 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866916 2.513064 48 H 3.200022 7.616010 5.752991 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279487 0.000000 38 H 4.693500 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756016 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843047 10.147157 7.398581 5.472372 42 H 10.990455 12.196713 13.897856 11.612057 9.505230 43 H 9.597239 11.068605 13.046736 11.520561 9.212955 44 H 5.528227 6.684835 8.665968 8.017266 5.815015 45 H 4.820973 5.454453 7.177310 6.353771 4.313774 46 H 5.806227 6.818423 8.372627 6.278693 3.955042 47 H 5.431149 6.955521 8.830815 7.476211 5.102139 48 H 6.719086 8.079681 9.865087 7.988485 5.618456 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643395 6.232707 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380585 6.440123 6.187562 4.648969 4.321498 47 H 4.729873 6.819839 6.074910 4.773852 4.900832 48 H 3.322962 5.107480 4.707071 4.427745 4.771771 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245131917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846861140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000002 0.000017 -0.000020 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2407 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 438. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001174 -0.000000222 2 9 0.000001230 0.000001536 0.000000525 3 9 0.000000554 0.000000454 0.000000248 4 8 -0.000000126 -0.000000153 -0.000000061 5 7 0.000001511 -0.000000249 0.000000649 6 7 0.000001087 -0.000000841 0.000000789 7 7 0.000002048 -0.000000376 0.000001303 8 7 -0.000000606 0.000000199 -0.000000318 9 7 -0.000002326 -0.000003092 -0.000000954 10 6 0.000001656 -0.000001324 0.000000869 11 6 0.000001804 0.000000041 0.000000929 12 6 0.000000771 0.000000166 0.000000454 13 6 0.000000432 0.000000355 0.000000122 14 6 -0.000000162 0.000000949 -0.000000121 15 6 -0.000000533 0.000001222 -0.000000434 16 6 -0.000000127 0.000000653 -0.000000254 17 6 -0.000000669 0.000000458 -0.000000388 18 6 -0.000000798 0.000000001 -0.000000441 19 6 -0.000002116 -0.000002470 -0.000000945 20 6 -0.000001100 -0.000000684 -0.000000536 21 6 -0.000001193 -0.000000914 -0.000000521 22 6 -0.000001413 -0.000001579 -0.000000669 23 6 -0.000001781 -0.000001915 -0.000000802 24 6 -0.000001589 -0.000001748 -0.000000582 25 6 -0.000001336 -0.000001065 -0.000000608 26 6 0.000000586 0.000000745 0.000000323 27 6 0.000000475 0.000000473 0.000000117 28 6 0.000000709 0.000000683 0.000000406 29 6 0.000001131 0.000001280 0.000000491 30 6 0.000001342 0.000001562 0.000000475 31 6 0.000001044 0.000001220 0.000000513 32 1 0.000001718 -0.000001566 0.000001060 33 1 0.000001970 0.000000484 0.000001030 34 1 -0.000000285 -0.000000256 -0.000000097 35 1 0.000000266 0.000001445 0.000000004 36 1 -0.000000751 0.000000555 -0.000000445 37 1 -0.000001031 -0.000000602 -0.000000497 38 1 -0.000001587 -0.000001676 -0.000000735 39 1 -0.000001852 -0.000002003 -0.000000792 40 1 -0.000001258 -0.000000913 -0.000000605 41 1 0.000000109 0.000000009 0.000000033 42 1 0.000001324 0.000001471 0.000000587 43 1 0.000001651 0.000001965 0.000000707 44 1 0.000001046 0.000000636 0.000000509 45 1 0.000000593 -0.000000092 0.000000342 46 1 -0.000000874 0.000000755 -0.000000528 47 1 -0.000000856 0.000001580 -0.000000598 48 1 -0.000000419 0.000001451 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000001037 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 0.000000043 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.32D-11 DEPred=-1.43D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.49870414D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38568 0.61432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 -0.00000 0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 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0.00000 2.77065 R32 2.69800 -0.00000 -0.00000 0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 -0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 -0.00000 0.00000 -0.00000 2.61005 R36 2.04267 0.00000 -0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 -0.00000 0.00000 -0.00000 2.64231 R38 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 -0.00000 0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 -0.00000 0.00000 -0.00000 2.04148 R42 2.04047 0.00000 -0.00000 0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 -0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 -0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 -0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.175906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900793 8.090856 6.694014 2 9 0 -1.723576 11.016840 3.033697 3 9 0 2.311094 9.211232 -0.086304 4 8 0 1.182471 8.320958 4.470135 5 7 0 1.081523 11.278828 4.989414 6 7 0 2.355144 11.067813 5.378255 7 7 0 2.183445 13.004712 4.225260 8 7 0 -0.474355 7.323287 6.509525 9 7 0 3.564416 4.011001 12.041776 10 6 0 2.971834 12.129536 4.897524 11 6 0 1.001215 12.430690 4.301012 12 6 0 0.044772 10.309822 5.235366 13 6 0 0.064244 9.133174 4.230340 14 6 0 -1.252290 8.309442 4.388234 15 6 0 -1.246123 7.079326 3.480131 16 6 0 -1.420542 7.885671 5.816484 17 6 0 -2.169502 7.369016 8.064578 18 6 0 -0.874055 7.026979 7.792591 19 6 0 2.813716 4.524056 11.323206 20 6 0 0.071481 6.388577 8.713488 21 6 0 -0.191047 6.311988 10.084736 22 6 0 0.701837 5.700210 10.942723 23 6 0 1.886968 5.155115 10.439301 24 6 0 2.162971 5.231857 9.071947 25 6 0 1.260662 5.843305 8.221570 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216698 9.193197 1.985004 28 6 0 1.305871 9.653691 0.684415 29 6 0 0.399082 10.549145 0.148834 30 6 0 -0.633365 11.001696 0.958254 31 6 0 -0.719156 10.539117 2.255739 32 1 0 4.028191 12.281065 5.043849 33 1 0 0.073631 12.798905 3.895180 34 1 0 1.028594 7.882521 5.322468 35 1 0 -2.084131 8.959718 4.117375 36 1 0 -2.727610 7.220878 8.972587 37 1 0 -1.093628 6.747495 10.489830 38 1 0 0.493917 5.647103 12.001432 39 1 0 3.079446 4.810904 8.684741 40 1 0 1.467130 5.898075 7.163141 41 1 0 1.944565 8.498211 2.371690 42 1 0 0.505974 10.884640 -0.871750 43 1 0 -1.366775 11.708192 0.598865 44 1 0 -0.910060 10.827568 5.197701 45 1 0 0.190127 9.913123 6.237514 46 1 0 -0.388008 6.452608 3.714429 47 1 0 -2.155300 6.497316 3.620378 48 1 0 -1.183250 7.378023 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831681 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655281 4.216188 4.777814 0.000000 5 N 5.378445 3.429584 5.616913 3.004802 0.000000 6 N 6.182101 4.704839 5.771502 3.121707 1.348271 7 N 7.489340 4.542716 5.744247 4.795776 2.185598 8 N 2.551627 5.223434 7.404594 2.810610 4.514177 9 N 9.329668 12.577365 13.255321 9.032117 10.426978 10 C 7.350243 5.172893 5.813055 4.229627 2.074951 11 C 6.307638 3.321076 5.597253 4.117202 1.344296 12 C 3.965831 2.911061 5.887554 2.415682 1.440250 13 C 3.993440 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753688 3.991401 5.469760 2.901694 5.033060 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230187 9.481897 5.006190 5.942426 18 C 2.538971 6.267994 8.774572 4.116114 5.455301 19 C 8.173560 11.465566 12.345005 8.002624 9.420422 20 C 3.976234 7.543412 9.508921 4.793166 6.229242 21 C 4.690851 8.614025 10.868136 6.119335 7.228502 22 C 6.061819 9.833711 11.685735 6.999552 8.167437 23 C 6.750437 10.111321 11.288061 6.793366 8.237103 24 C 6.282527 9.221265 9.986537 5.628552 7.375802 25 C 4.970173 7.911078 9.025913 4.496459 6.326439 26 C 5.198967 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659865 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731219 3.612043 2.345440 4.924647 4.942608 30 C 6.820056 2.344409 3.600930 4.776706 4.389521 31 C 5.518316 1.357313 4.053500 3.666056 3.355980 32 H 8.263881 6.222684 6.220190 4.910165 3.112923 33 H 6.232688 2.673548 5.807740 4.648882 2.126930 34 H 4.167088 4.757822 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019962 36 H 2.445147 7.119538 10.555262 6.063909 6.844130 37 H 4.413466 8.614991 11.380543 6.625190 7.451097 38 H 6.757563 10.685112 12.732576 8.021474 9.012768 39 H 7.105233 9.670417 9.842991 5.803611 7.712404 40 H 4.909900 7.309901 8.015219 3.633686 5.816036 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902532 43 H 7.251840 2.556107 4.497887 5.740971 5.045339 44 H 3.700212 2.319600 6.396021 3.345315 2.052662 45 H 3.617021 3.891644 6.706849 2.577473 2.053653 46 H 4.227987 4.804098 5.416708 2.555040 5.203606 47 H 3.541520 4.577847 6.407302 3.897240 5.934151 48 H 4.647024 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827764 6.675354 0.000000 9 N 9.780769 11.995493 7.608463 0.000000 10 C 1.318584 1.356256 6.129828 10.830610 0.000000 11 C 2.202501 1.316399 5.756770 11.720946 2.080831 12 C 2.435732 3.585620 3.288216 9.919186 3.463119 13 C 3.210725 4.413598 2.959808 9.975289 4.228167 14 C 4.647831 5.820343 2.465271 10.012690 5.718017 15 C 5.699125 6.886752 3.135662 10.288716 6.730883 16 C 4.957205 6.459512 1.300712 8.866630 6.176394 17 C 6.431940 8.090092 2.300827 7.744171 7.689351 18 C 5.708335 7.603121 1.376160 6.844832 7.014868 19 C 8.852880 11.076985 6.466732 1.158931 9.957796 20 C 6.183376 8.269088 2.455417 5.378752 7.478786 21 C 7.159045 9.206749 3.726275 4.819549 8.411590 22 C 7.906193 10.033704 4.865290 3.500815 9.112275 23 C 7.797010 10.015906 5.071484 2.586650 8.973894 24 C 6.909318 9.160135 4.230316 3.503487 8.102965 25 C 6.047959 8.252743 2.851618 4.822717 7.313965 26 C 3.660012 4.168026 4.416994 11.331583 4.287134 27 C 4.040346 4.525593 5.179528 11.554462 4.492812 28 C 5.013267 4.953490 6.521647 12.881405 5.162899 29 C 5.607320 5.082422 7.185223 13.935879 5.627321 30 C 5.335913 4.756030 6.661275 13.759929 5.457777 31 C 4.413723 4.287572 5.338181 12.519257 4.809560 32 H 2.093536 2.144024 6.855704 10.843432 1.077154 33 H 3.225135 2.145373 6.092411 12.481180 3.138843 34 H 3.450932 5.364176 1.995169 8.158931 4.689765 35 H 5.073563 5.880972 3.315368 10.917509 6.018236 36 H 7.317959 8.950324 3.339809 7.701482 8.554807 37 H 7.529102 9.441230 4.069136 5.620882 8.761749 38 H 8.758695 10.837793 5.823073 3.479429 9.931139 39 H 7.113816 9.371675 4.865504 3.484928 8.241175 40 H 5.540810 7.723247 2.495557 5.635667 6.799137 41 H 3.976288 4.878662 4.934906 10.782835 4.541106 42 H 6.520394 5.769587 8.253938 14.945237 6.396464 43 H 6.091415 5.237917 7.413481 14.645942 6.122053 44 H 3.279005 3.905812 3.767055 10.645557 4.105402 45 H 2.599795 4.192899 2.687522 8.939258 3.800783 46 H 5.620793 7.057152 2.928840 9.535608 6.701923 47 H 6.657603 7.844540 3.443106 10.479354 7.722727 48 H 5.898799 6.796931 4.135811 11.232176 6.775264 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368311 2.891600 2.505336 1.499263 2.477734 17 C 7.059633 4.642821 4.775275 3.903996 4.685478 18 C 6.701332 4.261537 4.243358 3.657515 4.328797 19 C 10.728989 8.843298 8.894509 8.885684 9.193776 20 C 7.539328 5.241584 5.256565 4.914256 5.440702 21 C 8.503615 6.289250 6.503707 6.129127 6.732221 22 C 9.460513 7.365743 7.566230 7.320384 7.834972 23 C 9.560185 7.552855 7.595950 7.511333 7.870762 24 C 8.714051 6.707596 6.562475 6.562979 6.804665 25 C 7.670184 5.508682 5.308914 5.204923 5.503904 26 C 3.274626 2.526941 1.516902 2.515738 3.005706 27 C 3.986438 3.631132 2.524537 3.557026 3.573421 28 C 4.569936 4.767812 3.792909 4.697815 4.577778 29 C 4.598191 5.104470 4.333103 5.071075 5.083687 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126781 6.639811 7.571109 33 H 1.077356 2.827095 3.681033 4.707063 5.884521 34 H 4.661541 2.620550 1.920116 2.501496 3.035402 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929053 5.585203 5.825824 4.937391 5.690511 37 H 8.659593 6.449459 6.798040 6.300344 7.019206 38 H 10.274768 8.229357 8.528023 8.252155 8.814282 39 H 9.033120 7.165580 6.900373 7.033042 7.137524 40 H 7.147301 5.020252 4.586422 4.572750 4.724580 41 H 4.480691 3.884816 2.719074 3.784437 3.663654 42 H 5.421532 6.151422 5.412401 6.114782 6.040622 43 H 4.453682 5.044309 4.676126 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206707 46 H 6.165346 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688679 3.499454 2.165371 1.088581 48 H 5.812251 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219825 0.000000 21 C 4.712336 3.018713 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934831 3.752697 2.447982 2.416780 25 C 4.140598 3.757454 2.478330 3.711137 1.397661 26 C 3.835243 6.192418 5.727867 10.277350 6.743691 27 C 4.831656 7.194109 6.541545 10.561882 7.379018 28 C 6.074319 8.471408 7.885293 11.906746 8.755038 29 C 6.521302 8.908975 8.511965 12.922798 9.527378 30 C 5.825089 8.127479 7.909770 12.699386 9.051039 31 C 4.495733 6.774633 6.558645 11.440327 7.717162 32 H 7.043092 8.465485 7.693700 10.053679 7.990195 33 H 5.483049 7.204111 7.028730 11.452369 8.019251 34 H 2.498465 4.243898 3.233192 7.104562 3.827133 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931683 37 H 4.821046 2.725003 2.720556 4.572257 2.154459 38 H 6.850541 5.055453 4.635704 2.665088 3.396883 39 H 6.158813 5.871967 4.619208 2.667281 3.396724 40 H 3.755352 4.025089 2.674280 4.583379 2.142896 41 H 4.854458 7.114043 6.284529 9.832546 6.940994 42 H 7.578770 9.968738 9.584197 13.946312 10.596232 43 H 6.468239 8.672352 8.596873 13.568338 9.808873 44 H 3.049302 4.665486 4.602090 9.545814 5.747070 45 H 2.623373 3.921543 3.446821 7.860631 4.308938 46 H 2.745621 4.789293 4.146993 8.477254 5.020540 47 H 2.700052 4.528904 4.396531 9.376482 5.559689 48 H 3.427317 5.715039 5.377687 10.154602 6.478359 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012196 9.055095 9.015265 7.911965 6.700158 27 C 8.711416 9.628435 9.393109 8.173886 7.079440 28 C 10.088298 11.010347 10.757911 9.520395 8.445696 29 C 10.817758 11.836885 11.713371 10.535976 9.383832 30 C 10.270427 11.383239 11.420369 10.341303 9.107804 31 C 8.912951 10.044796 10.136569 9.106830 7.846111 32 H 8.879323 9.442934 9.191023 8.330423 7.694276 33 H 8.969991 10.022673 10.224541 9.403429 8.276899 34 H 5.160745 6.037923 5.861529 4.729844 3.552048 35 H 6.797325 8.060482 8.379222 7.515490 6.143621 36 H 2.914980 4.237331 5.264309 5.280517 4.285796 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296474 9.101417 8.733038 7.457225 6.460445 42 H 11.892837 12.903427 12.754390 11.557538 10.424638 43 H 10.976480 12.139621 12.262293 11.233661 9.970254 44 H 6.692574 7.867228 8.214283 7.467615 6.220827 45 H 5.283425 6.336361 6.570610 5.817248 4.652520 46 H 6.374903 7.348612 7.216849 6.058112 4.837736 47 H 6.758739 7.900338 8.039847 7.068837 5.767798 48 H 7.786844 8.873841 8.856171 7.736178 6.465997 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176862 5.176481 5.772243 6.334915 6.329216 33 H 3.348080 4.237511 4.660450 4.382059 3.515016 34 H 3.182844 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031680 36 H 7.235668 8.262804 9.533170 9.935400 9.105492 37 H 8.309223 9.146100 10.504748 11.118315 10.448015 38 H 10.029810 10.650165 12.032742 12.826655 12.324537 39 H 8.139324 8.219538 9.518580 10.628897 10.573999 40 H 5.883817 6.142772 7.490296 8.483730 8.304194 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359488 3.616189 4.721985 5.487676 5.324556 47 H 3.997925 4.616557 5.528317 5.915556 5.449095 48 H 2.664474 3.042592 3.799993 4.217542 3.951583 31 32 33 34 35 31 C 0.000000 32 H 5.774534 0.000000 33 H 2.902226 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756329 9.310280 8.046204 5.279224 5.197183 37 H 9.072865 9.301190 9.026155 5.700328 6.817860 38 H 10.971867 10.242485 10.818328 7.063393 8.931858 39 H 9.411369 8.364181 9.786878 4.994567 8.045869 40 H 7.099416 7.196735 7.761627 2.741973 5.591225 41 H 3.357700 5.078575 4.931266 3.150424 4.414838 42 H 3.376614 7.024979 5.155089 6.903201 5.941830 43 H 2.128704 7.013682 3.759005 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528065 2.456504 45 H 4.131972 4.665053 3.718580 2.379849 3.252110 46 H 4.351665 7.432435 6.365631 2.576277 3.053653 47 H 4.501211 8.585662 6.689818 3.866922 2.513064 48 H 3.200021 7.616005 5.752998 3.671863 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279477 0.000000 38 H 4.693496 2.452774 0.000000 39 H 6.293865 4.941992 4.287730 0.000000 40 H 4.756022 4.283206 4.941577 2.469164 0.000000 41 H 8.187346 8.843067 10.147173 7.398567 5.472354 42 H 10.990459 12.196729 13.897868 11.612043 9.505215 43 H 9.597243 11.068619 13.046743 11.520541 9.212936 44 H 5.528242 6.684858 8.665975 8.017222 5.814970 45 H 4.820996 5.454487 7.177323 6.353717 4.313714 46 H 5.806221 6.818425 8.372637 6.278728 3.955080 47 H 5.431134 6.955509 8.830814 7.476250 5.102182 48 H 6.719078 8.079681 9.865094 7.988513 5.618483 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380582 6.440120 6.187559 4.648969 4.321501 47 H 4.729873 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107479 4.707069 4.427744 4.771773 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245849112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847578352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000004 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2410 1386. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2369 2172. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000001159 -0.000000266 2 9 0.000001286 0.000001502 0.000000487 3 9 0.000000607 0.000000431 0.000000202 4 8 -0.000000055 -0.000000142 -0.000000026 5 7 0.000001142 -0.000000103 0.000000593 6 7 0.000001188 -0.000000966 0.000000799 7 7 0.000001978 -0.000000602 0.000001182 8 7 -0.000000568 0.000000121 -0.000000433 9 7 -0.000002263 -0.000003133 -0.000000907 10 6 0.000001735 -0.000000966 0.000000939 11 6 0.000001884 -0.000000038 0.000000986 12 6 0.000000789 0.000000154 0.000000429 13 6 0.000000306 0.000000477 0.000000082 14 6 -0.000000076 0.000000980 -0.000000065 15 6 -0.000000585 0.000001208 -0.000000434 16 6 -0.000000429 0.000000785 -0.000000333 17 6 -0.000000642 0.000000529 -0.000000407 18 6 -0.000000837 -0.000000068 -0.000000206 19 6 -0.000002313 -0.000002376 -0.000001114 20 6 -0.000001076 -0.000000675 -0.000000564 21 6 -0.000001161 -0.000000897 -0.000000513 22 6 -0.000001359 -0.000001561 -0.000000707 23 6 -0.000001688 -0.000001963 -0.000000709 24 6 -0.000001675 -0.000001747 -0.000000577 25 6 -0.000001290 -0.000001140 -0.000000563 26 6 0.000000554 0.000000787 0.000000219 27 6 0.000000384 0.000000472 0.000000279 28 6 0.000000687 0.000000732 0.000000341 29 6 0.000001102 0.000001300 0.000000482 30 6 0.000001284 0.000001517 0.000000660 31 6 0.000001120 0.000001196 0.000000465 32 1 0.000001731 -0.000001585 0.000001082 33 1 0.000002081 0.000000461 0.000001057 34 1 -0.000000273 -0.000000295 -0.000000109 35 1 0.000000290 0.000001397 0.000000024 36 1 -0.000000733 0.000000541 -0.000000434 37 1 -0.000001021 -0.000000549 -0.000000489 38 1 -0.000001578 -0.000001639 -0.000000739 39 1 -0.000001874 -0.000002038 -0.000000799 40 1 -0.000001273 -0.000000945 -0.000000626 41 1 0.000000138 0.000000014 0.000000053 42 1 0.000001340 0.000001466 0.000000570 43 1 0.000001657 0.000001950 0.000000698 44 1 0.000001110 0.000000615 0.000000516 45 1 0.000000606 -0.000000114 0.000000338 46 1 -0.000000871 0.000000749 -0.000000539 47 1 -0.000000835 0.000001583 -0.000000601 48 1 -0.000000398 0.000001419 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003133 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000049 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 1.82D-12 DEPred=-2.18D-11 R=-8.36D-02 Trust test=-8.36D-02 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.22488621D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52809 0.47191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 -0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 0.00000 2.54786 R8 2.54035 -0.00000 -0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 -0.00000 0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 -0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 -0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 -0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 0.00000 -0.00000 0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 -0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 -0.00000 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D97 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 -0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 -0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 0.00000 -0.00000 -0.01349 D103 -0.00321 0.00000 -0.00000 0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13423 -0.00000 0.00000 -0.00000 0.00000 -3.13423 D107 -3.11572 -0.00000 0.00000 0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D113 -3.13829 0.00000 -0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 -0.00000 0.00000 0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 0.00000 0.00000 0.00517 D116 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 0.00000 3.13188 D119 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 -0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.103988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900788 8.090866 6.694018 2 9 0 -1.723580 11.016834 3.033693 3 9 0 2.311102 9.211237 -0.086300 4 8 0 1.182474 8.320963 4.470138 5 7 0 1.081516 11.278833 4.989415 6 7 0 2.355136 11.067823 5.378262 7 7 0 2.183436 13.004719 4.225261 8 7 0 -0.474354 7.323285 6.509524 9 7 0 3.564411 4.010985 12.041771 10 6 0 2.971825 12.129547 4.897530 11 6 0 1.001208 12.430693 4.301010 12 6 0 0.044767 10.309825 5.235366 13 6 0 0.064245 9.133176 4.230341 14 6 0 -1.252287 8.309440 4.388233 15 6 0 -1.246115 7.079323 3.480132 16 6 0 -1.420540 7.885671 5.816484 17 6 0 -2.169497 7.369026 8.064581 18 6 0 -0.874052 7.026981 7.792591 19 6 0 2.813712 4.524044 11.323201 20 6 0 0.071483 6.388577 8.713487 21 6 0 -0.191036 6.312005 10.084739 22 6 0 0.701846 5.700222 10.942724 23 6 0 1.886966 5.155107 10.439298 24 6 0 2.162960 5.231832 9.071941 25 6 0 1.260652 5.843285 8.221566 26 6 0 0.183187 9.635530 2.803987 27 6 0 1.216702 9.193201 1.985006 28 6 0 1.305876 9.653693 0.684417 29 6 0 0.399084 10.549143 0.148834 30 6 0 -0.633365 11.001691 0.958251 31 6 0 -0.719157 10.539113 2.255737 32 1 0 4.028180 12.281080 5.043860 33 1 0 0.073624 12.798903 3.895172 34 1 0 1.028596 7.882525 5.322470 35 1 0 -2.084130 8.959712 4.117372 36 1 0 -2.727603 7.220893 8.972592 37 1 0 -1.093608 6.747528 10.489835 38 1 0 0.493934 5.647129 12.001435 39 1 0 3.079426 4.810863 8.684732 40 1 0 1.467113 5.898042 7.163134 41 1 0 1.944570 8.498217 2.371694 42 1 0 0.505977 10.884637 -0.871751 43 1 0 -1.366778 11.708184 0.598860 44 1 0 -0.910066 10.827568 5.197698 45 1 0 0.190121 9.913127 6.237514 46 1 0 -0.387999 6.452607 3.714433 47 1 0 -2.155291 6.497310 3.620379 48 1 0 -1.183240 7.378018 2.435289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831675 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655278 4.216188 4.777815 0.000000 5 N 5.378434 3.429586 5.616913 3.004802 0.000000 6 N 6.182089 4.704841 5.771506 3.121708 1.348271 7 N 7.489328 4.542719 5.744246 4.795775 2.185598 8 N 2.551627 5.223435 7.404594 2.810611 4.514181 9 N 9.329667 12.577370 13.255320 9.032118 10.426989 10 C 7.350231 5.172895 5.813058 4.229627 2.074952 11 C 6.307627 3.321078 5.597250 4.117200 1.344296 12 C 3.965821 2.911061 5.887554 2.415682 1.440250 13 C 3.993436 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790719 2.436166 3.824311 15 C 3.753695 3.991401 5.469761 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296263 17 C 1.712975 6.230183 9.481897 5.006188 5.942417 18 C 2.538971 6.267993 8.774571 4.116113 5.455299 19 C 8.173559 11.465570 12.345004 8.002626 9.420431 20 C 3.976234 7.543413 9.508920 4.793165 6.229244 21 C 4.690852 8.614021 10.868130 6.119329 7.228492 22 C 6.061819 9.833709 11.685730 6.999547 8.167431 23 C 6.750436 10.111324 11.288060 6.793366 8.237111 24 C 6.282526 9.221273 9.986540 5.628559 7.375822 25 C 4.970172 7.911086 9.025917 4.496467 6.326458 26 C 5.198964 2.365698 3.614112 2.345787 2.878113 27 C 6.351665 3.615334 2.342722 2.633980 3.659865 28 C 7.500249 4.068766 1.341734 4.015355 4.606997 29 C 7.731217 3.612043 2.345440 4.924648 4.942610 30 C 6.820053 2.344409 3.600930 4.776706 4.389523 31 C 5.518311 1.357313 4.053500 3.666055 3.355981 32 H 8.263868 6.222687 6.220196 4.910166 3.112923 33 H 6.232678 2.673547 5.807734 4.648879 2.126930 34 H 4.167085 4.757822 5.715338 0.970761 3.413010 35 H 2.839177 2.352893 6.087050 3.347110 4.019962 36 H 2.445148 7.119534 10.555261 6.063906 6.844119 37 H 4.413467 8.614981 11.380534 6.625180 7.451075 38 H 6.757564 10.685107 12.732569 8.021466 9.012756 39 H 7.105232 9.670429 9.842998 5.803623 7.712435 40 H 4.909898 7.309914 8.015228 3.633703 5.816068 41 H 6.505837 4.498556 2.585435 2.239571 3.915246 42 H 8.755116 4.498987 2.583733 5.963711 5.902533 43 H 7.251836 2.556107 4.497887 5.740971 5.045341 44 H 3.700200 2.319600 6.396020 3.345315 2.052662 45 H 3.617009 3.891644 6.706849 2.577473 2.053652 46 H 4.227993 4.804098 5.416711 2.555040 5.203606 47 H 3.541531 4.577846 6.407303 3.897240 5.934151 48 H 4.647030 3.727068 4.682898 3.259810 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827767 6.675357 0.000000 9 N 9.780780 11.995506 7.608463 0.000000 10 C 1.318584 1.356256 6.129831 10.830622 0.000000 11 C 2.202501 1.316399 5.756773 11.720959 2.080831 12 C 2.435732 3.585620 3.288219 9.919195 3.463119 13 C 3.210727 4.413597 2.959809 9.975291 4.228168 14 C 4.647831 5.820343 2.465270 10.012689 5.718017 15 C 5.699126 6.886752 3.135657 10.288708 6.730884 16 C 4.957203 6.459511 1.300712 8.866630 6.176393 17 C 6.431929 8.090082 2.300827 7.744170 7.689341 18 C 5.708331 7.603119 1.376160 6.844831 7.014864 19 C 8.852889 11.076996 6.466732 1.158931 9.957807 20 C 6.183377 8.269090 2.455417 5.378751 7.478787 21 C 7.159031 9.206737 3.726274 4.819549 8.411576 22 C 7.906184 10.033697 4.865289 3.500815 9.112266 23 C 7.797018 10.015915 5.071484 2.586650 8.973902 24 C 6.909341 9.160158 4.230316 3.503487 8.102989 25 C 6.047981 8.252764 2.851619 4.822716 7.313988 26 C 3.660015 4.168026 4.416994 11.331585 4.287137 27 C 4.040349 4.525593 5.179528 11.554463 4.492814 28 C 5.013271 4.953490 6.521647 12.881405 5.162902 29 C 5.607324 5.082423 7.185223 13.935880 5.627325 30 C 5.335917 4.756032 6.661275 13.759931 5.457781 31 C 4.413726 4.287573 5.338182 12.519260 4.809564 32 H 2.093536 2.144024 6.855707 10.843445 1.077154 33 H 3.225135 2.145373 6.092415 12.481193 3.138843 34 H 3.450934 5.364177 1.995170 8.158932 4.689766 35 H 5.073565 5.880972 3.315368 10.917509 6.018237 36 H 7.317945 8.950313 3.339809 7.701481 8.554794 37 H 7.529075 9.441205 4.069134 5.620882 8.761721 38 H 8.758677 10.837778 5.823072 3.479428 9.931121 39 H 7.113852 9.371710 4.865505 3.484928 8.241214 40 H 5.540847 7.723281 2.495559 5.635666 6.799174 41 H 3.976291 4.878661 4.934906 10.782834 4.541108 42 H 6.520399 5.769588 8.253938 14.945238 6.396468 43 H 6.091419 5.237920 7.413482 14.645945 6.122058 44 H 3.279004 3.905813 3.767059 10.645566 4.105402 45 H 2.599794 4.192899 2.687527 8.939268 3.800783 46 H 5.620795 7.057152 2.928834 9.535597 6.701924 47 H 6.657605 7.844540 3.443101 10.479344 7.722728 48 H 5.898801 6.796931 4.135807 11.232167 6.775266 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428777 1.547565 0.000000 14 C 4.697933 2.530123 1.561002 0.000000 15 C 5.861865 3.896584 2.549150 1.529011 0.000000 16 C 5.368310 2.891598 2.505335 1.499263 2.477734 17 C 7.059625 4.642814 4.775272 3.903996 4.685482 18 C 6.701331 4.261536 4.243358 3.657515 4.328796 19 C 10.729000 8.843306 8.894512 8.885683 9.193769 20 C 7.539331 5.241586 5.256565 4.914255 5.440699 21 C 8.503606 6.289244 6.503703 6.129125 6.732221 22 C 9.460509 7.365740 7.566227 7.320383 7.834970 23 C 9.560194 7.552862 7.595952 7.511332 7.870756 24 C 8.714072 6.707612 6.562483 6.562980 6.804656 25 C 7.670203 5.508697 5.308922 5.204923 5.503896 26 C 3.274625 2.526941 1.516902 2.515738 3.005707 27 C 3.986435 3.631132 2.524537 3.557027 3.573422 28 C 4.569934 4.767812 3.792909 4.697815 4.577779 29 C 4.598190 5.104471 4.333103 5.071075 5.083688 30 C 3.985964 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126783 6.639812 7.571111 33 H 1.077356 2.827095 3.681030 4.707062 5.884519 34 H 4.661541 2.620551 1.920116 2.501496 3.035400 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929044 5.585194 5.825821 4.937392 5.690515 37 H 8.659572 6.449442 6.798030 6.300341 7.019208 38 H 10.274757 8.229349 8.528017 8.252153 8.814282 39 H 9.033151 7.165603 6.900385 7.033042 7.137512 40 H 7.147332 5.020277 4.586437 4.572751 4.724567 41 H 4.480688 3.884816 2.719074 3.784437 3.663655 42 H 5.421530 6.151422 5.412401 6.114782 6.040623 43 H 4.453683 5.044309 4.676125 5.091554 5.453682 44 H 2.650854 1.086822 2.180831 2.667080 4.136702 45 H 3.278117 1.087565 2.157061 2.841161 4.206706 46 H 6.165345 4.168771 2.766972 2.156115 1.088133 47 H 6.755130 4.688678 3.499455 2.165371 1.088581 48 H 5.812250 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496326 3.709327 1.398252 22 C 5.963141 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192416 5.727866 10.277352 6.743691 27 C 4.831656 7.194108 6.541544 10.561882 7.379017 28 C 6.074319 8.471407 7.885292 11.906746 8.755037 29 C 6.521302 8.908974 8.511964 12.922799 9.527378 30 C 5.825088 8.127477 7.909770 12.699388 9.051040 31 C 4.495733 6.774630 6.558645 11.440330 7.717163 32 H 7.043090 8.465473 7.693696 10.053689 7.990195 33 H 5.483048 7.204105 7.028730 11.452380 8.019255 34 H 2.498465 4.243896 3.233191 7.104563 3.827132 35 H 2.116813 4.256528 4.325156 9.776911 5.690490 36 H 3.480138 1.076062 2.205823 6.595797 2.931683 37 H 4.821044 2.725005 2.720556 4.572257 2.154459 38 H 6.850541 5.055454 4.635703 2.665087 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674280 4.583378 2.142896 41 H 4.854458 7.114042 6.284528 9.832545 6.940993 42 H 7.578770 9.968737 9.584196 13.946313 10.596232 43 H 6.468238 8.672350 8.596872 13.568341 9.808873 44 H 3.049301 4.665479 4.602089 9.545823 5.747073 45 H 2.623371 3.921533 3.446820 7.860640 4.308941 46 H 2.745621 4.789295 4.146990 8.477244 5.020535 47 H 2.700053 4.528910 4.396531 9.376474 5.559685 48 H 3.427317 5.715042 5.377686 10.154594 6.478356 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012191 9.055092 9.015266 7.911972 6.700165 27 C 8.711411 9.628431 9.393109 8.173891 7.079445 28 C 10.088293 11.010342 10.757910 9.520399 8.445701 29 C 10.817753 11.836882 11.713371 10.535981 9.383837 30 C 10.270423 11.383236 11.420371 10.341309 9.107810 31 C 8.912947 10.044793 10.136571 9.106837 7.846118 32 H 8.879307 9.442922 9.191031 8.330449 7.694299 33 H 8.969985 10.022671 10.224550 9.403448 8.276917 34 H 5.160740 6.037919 5.861530 4.729850 3.552056 35 H 6.797325 8.060482 8.379223 7.515492 6.143622 36 H 2.914982 4.237332 5.264309 5.280515 4.285794 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296469 9.101412 8.733037 7.457230 6.460450 42 H 11.892832 12.903423 12.754390 11.557543 10.424643 43 H 10.976476 12.139619 12.262296 11.233668 9.970260 44 H 6.692569 7.867227 8.214290 7.467630 6.220842 45 H 5.283417 6.336358 6.570618 5.817266 4.652538 46 H 6.374900 7.348608 7.216840 6.058100 4.837724 47 H 6.758742 7.900337 8.039839 7.068823 5.767785 48 H 7.786843 8.873838 8.856165 7.736169 6.465989 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176865 5.176485 5.772248 6.334921 6.329222 33 H 3.348076 4.237505 4.660444 4.382054 3.515012 34 H 3.182845 3.590532 4.972470 5.854370 5.615846 35 H 2.706000 3.936622 4.874313 4.943879 4.031679 36 H 7.235666 8.262802 9.533169 9.935398 9.105489 37 H 8.309213 9.146090 10.504739 11.118306 10.448006 38 H 10.029803 10.650158 12.032735 12.826648 12.324531 39 H 8.139335 8.219547 9.518588 10.628906 10.574010 40 H 5.883829 6.142783 7.490306 8.483740 8.304205 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185174 5.163146 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359489 3.616191 4.721987 5.487678 5.324557 47 H 3.997925 4.616558 5.528318 5.915557 5.449094 48 H 2.664475 3.042592 3.799993 4.217543 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774539 0.000000 33 H 2.902223 4.150439 0.000000 34 H 4.417800 5.331268 5.207680 0.000000 35 H 2.797024 7.017849 4.409610 3.507372 0.000000 36 H 7.756325 9.310265 8.046196 5.279221 5.197183 37 H 9.072856 9.301159 9.026138 5.700318 6.817858 38 H 10.971861 10.242464 10.818320 7.063387 8.931857 39 H 9.411380 8.364223 9.786906 4.994579 8.045871 40 H 7.099427 7.196774 7.761654 2.741991 5.591227 41 H 3.357700 5.078578 4.931261 3.150423 4.414838 42 H 3.376614 7.024985 5.155084 6.903201 5.941829 43 H 2.128704 7.013687 3.759002 6.533451 4.522015 44 H 2.962227 5.150014 2.559371 3.528067 2.456504 45 H 4.131972 4.665052 3.718581 2.379851 3.252110 46 H 4.351666 7.432437 6.365630 2.576275 3.053653 47 H 4.501211 8.585663 6.689817 3.866920 2.513064 48 H 3.200021 7.616007 5.752996 3.671861 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279483 0.000000 38 H 4.693498 2.452774 0.000000 39 H 6.293862 4.941992 4.287730 0.000000 40 H 4.756018 4.283206 4.941577 2.469164 0.000000 41 H 8.187345 8.843057 10.147165 7.398576 5.472365 42 H 10.990457 12.196720 13.897862 11.612052 9.505224 43 H 9.597240 11.068610 13.046738 11.520551 9.212947 44 H 5.528234 6.684843 8.665968 8.017243 5.814993 45 H 4.820985 5.454468 7.177314 6.353743 4.313744 46 H 5.806225 6.818426 8.372634 6.278713 3.955063 47 H 5.431142 6.955517 8.830816 7.476232 5.102162 48 H 6.719082 8.079682 9.865092 7.988501 5.618471 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232707 4.704613 0.000000 45 H 4.474888 7.182287 6.118871 1.768568 0.000000 46 H 3.380584 6.440122 6.187560 4.648969 4.321500 47 H 4.729874 6.819840 6.074911 4.773851 4.900833 48 H 3.322964 5.107480 4.707069 4.427744 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392850 0.0703508 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245958314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847687545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 884 669. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 1186. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001184 -0.000000227 2 9 0.000001195 0.000001552 0.000000552 3 9 0.000000508 0.000000465 0.000000275 4 8 -0.000000054 -0.000000156 -0.000000023 5 7 0.000001382 -0.000000287 0.000000718 6 7 0.000001160 -0.000000850 0.000000682 7 7 0.000002141 -0.000000481 0.000001160 8 7 -0.000000599 0.000000110 -0.000000249 9 7 -0.000002344 -0.000003063 -0.000000984 10 6 0.000001621 -0.000001171 0.000001017 11 6 0.000001776 0.000000007 0.000000990 12 6 0.000000796 0.000000184 0.000000440 13 6 0.000000358 0.000000407 0.000000185 14 6 -0.000000043 0.000000963 -0.000000143 15 6 -0.000000551 0.000001198 -0.000000417 16 6 -0.000000207 0.000000669 -0.000000147 17 6 -0.000000593 0.000000479 -0.000000393 18 6 -0.000000763 0.000000010 -0.000000520 19 6 -0.000002014 -0.000002590 -0.000000829 20 6 -0.000001120 -0.000000667 -0.000000553 21 6 -0.000001208 -0.000000895 -0.000000555 22 6 -0.000001526 -0.000001507 -0.000000669 23 6 -0.000001743 -0.000001915 -0.000000765 24 6 -0.000001639 -0.000001702 -0.000000739 25 6 -0.000001337 -0.000001083 -0.000000636 26 6 0.000000648 0.000000673 0.000000308 27 6 0.000000500 0.000000432 0.000000130 28 6 0.000000695 0.000000732 0.000000321 29 6 0.000001173 0.000001238 0.000000505 30 6 0.000001348 0.000001551 0.000000484 31 6 0.000001012 0.000001297 0.000000441 32 1 0.000001727 -0.000001574 0.000001058 33 1 0.000001973 0.000000517 0.000001015 34 1 -0.000000299 -0.000000265 -0.000000136 35 1 0.000000227 0.000001459 -0.000000007 36 1 -0.000000747 0.000000540 -0.000000447 37 1 -0.000001025 -0.000000594 -0.000000497 38 1 -0.000001588 -0.000001680 -0.000000697 39 1 -0.000001817 -0.000002021 -0.000000795 40 1 -0.000001264 -0.000000920 -0.000000576 41 1 0.000000102 0.000000024 0.000000058 42 1 0.000001328 0.000001466 0.000000601 43 1 0.000001643 0.000001968 0.000000713 44 1 0.000001045 0.000000638 0.000000508 45 1 0.000000599 -0.000000122 0.000000322 46 1 -0.000000876 0.000000764 -0.000000532 47 1 -0.000000863 0.000001575 -0.000000593 48 1 -0.000000402 0.000001438 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.86D-11 DEPred=-1.10D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.71751768D-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= 1.67554887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 -0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 -0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95906 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 -0.00000 -0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 -0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 -0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A44 2.24577 0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 -0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08048 -0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A67 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A68 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A69 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 A70 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A80 2.08280 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A81 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 0.00000 0.00000 -0.00000 -0.00000 -3.11532 D5 1.20135 0.00000 0.00000 -0.00001 -0.00001 1.20134 D6 -0.89672 -0.00000 0.00000 -0.00001 -0.00001 -0.89673 D7 -2.97702 0.00000 0.00000 -0.00001 -0.00001 -2.97703 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 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-0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.267483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900805 8.090831 6.694006 2 9 0 -1.723567 11.016851 3.033708 3 9 0 2.311079 9.211225 -0.086313 4 8 0 1.182466 8.320944 4.470127 5 7 0 1.081539 11.278816 4.989412 6 7 0 2.355162 11.067789 5.378238 7 7 0 2.183464 13.004700 4.225262 8 7 0 -0.474356 7.323294 6.509527 9 7 0 3.564427 4.011037 12.041788 10 6 0 2.971855 12.129511 4.897508 11 6 0 1.001231 12.430685 4.301021 12 6 0 0.044783 10.309815 5.235368 13 6 0 0.064244 9.133169 4.230339 14 6 0 -1.252295 8.309446 4.388235 15 6 0 -1.246140 7.079334 3.480126 16 6 0 -1.420546 7.885670 5.816484 17 6 0 -2.169513 7.368992 8.064570 18 6 0 -0.874060 7.026972 7.792589 19 6 0 2.813724 4.524085 11.323216 20 6 0 0.071478 6.388579 8.713489 21 6 0 -0.191069 6.311956 10.084732 22 6 0 0.701818 5.700186 10.942721 23 6 0 1.886972 5.155134 10.439308 24 6 0 2.162994 5.231909 9.071960 25 6 0 1.260682 5.843348 8.221580 26 6 0 0.183184 9.635529 2.803987 27 6 0 1.216690 9.193191 1.984999 28 6 0 1.305862 9.653688 0.684411 29 6 0 0.399077 10.549150 0.148836 30 6 0 -0.633364 11.001706 0.958261 31 6 0 -0.719154 10.539123 2.255745 32 1 0 4.028213 12.281033 5.043824 33 1 0 0.073644 12.798908 3.895201 34 1 0 1.028592 7.882513 5.322463 35 1 0 -2.084133 8.959728 4.117382 36 1 0 -2.727625 7.220845 8.972575 37 1 0 -1.093670 6.747427 10.489820 38 1 0 0.493882 5.647053 12.001426 39 1 0 3.079487 4.810989 8.684760 40 1 0 1.467165 5.898143 7.163155 41 1 0 1.944553 8.498198 2.371679 42 1 0 0.505968 10.884648 -0.871747 43 1 0 -1.366770 11.708208 0.598876 44 1 0 -0.910045 10.827566 5.197708 45 1 0 0.190141 9.913113 6.237514 46 1 0 -0.388028 6.452610 3.714416 47 1 0 -2.155321 6.497328 3.620377 48 1 0 -1.183273 7.378035 2.435285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831694 0.000000 3 F 8.625065 5.410471 0.000000 4 O 4.655287 4.216188 4.777814 0.000000 5 N 5.378471 3.429581 5.616911 3.004804 0.000000 6 N 6.182129 4.704833 5.771489 3.121704 1.348271 7 N 7.489365 4.542712 5.744251 4.795782 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514168 9 N 9.329668 12.577354 13.255326 9.032115 10.426953 10 C 7.350270 5.172886 5.813045 4.229628 2.074951 11 C 6.307661 3.321074 5.597261 4.117209 1.344296 12 C 3.965855 2.911060 5.887553 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790718 2.436165 3.824310 15 C 3.753674 3.991400 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296268 17 C 1.712975 6.230194 9.481900 5.006196 5.942445 18 C 2.538971 6.267994 8.774575 4.116117 5.455304 19 C 8.173560 11.465555 12.345010 8.002622 9.420399 20 C 3.976234 7.543408 9.508925 4.793167 6.229237 21 C 4.690851 8.614031 10.868149 6.119348 7.228521 22 C 6.061819 9.833713 11.685748 6.999562 8.167446 23 C 6.750437 10.111312 11.288066 6.793365 8.237084 24 C 6.282528 9.221247 9.986533 5.628538 7.375759 25 C 4.970174 7.911061 9.025908 4.496443 6.326398 26 C 5.198974 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659863 28 C 7.500253 4.068766 1.341734 4.015355 4.606994 29 C 7.731223 3.612043 2.345440 4.924647 4.942605 30 C 6.820063 2.344410 3.600930 4.776706 4.389517 31 C 5.518324 1.357313 4.053500 3.666055 3.355976 32 H 8.263909 6.222677 6.220175 4.910164 3.112923 33 H 6.232708 2.673550 5.807757 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413004 35 H 2.839177 2.352895 6.087051 3.347109 4.019960 36 H 2.445147 7.119546 10.555264 6.063916 6.844154 37 H 4.413465 8.615008 11.380563 6.625214 7.451141 38 H 6.757562 10.685119 12.732594 8.021490 9.012792 39 H 7.105235 9.670390 9.842980 5.803586 7.712339 40 H 4.909903 7.309876 8.015204 3.633651 5.815970 41 H 6.505840 4.498556 2.585435 2.239571 3.915247 42 H 8.755121 4.498988 2.583733 5.963711 5.902528 43 H 7.251847 2.556107 4.497887 5.740971 5.045335 44 H 3.700237 2.319600 6.396021 3.345315 2.052662 45 H 3.617049 3.891644 6.706848 2.577474 2.053653 46 H 4.227976 4.804096 5.416704 2.555039 5.203605 47 H 3.541497 4.577847 6.407302 3.897239 5.934151 48 H 4.647010 3.727065 4.682898 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827757 6.675346 0.000000 9 N 9.780745 11.995462 7.608463 0.000000 10 C 1.318584 1.356256 6.129821 10.830582 0.000000 11 C 2.202501 1.316399 5.756761 11.720917 2.080831 12 C 2.435731 3.585620 3.288206 9.919166 3.463119 13 C 3.210721 4.413600 2.959804 9.975282 4.228165 14 C 4.647828 5.820344 2.465272 10.012692 5.718015 15 C 5.699121 6.886753 3.135672 10.288735 6.730880 16 C 4.957208 6.459515 1.300712 8.866631 6.176398 17 C 6.431965 8.090111 2.300827 7.744172 7.689375 18 C 5.708342 7.603124 1.376160 6.844832 7.014874 19 C 8.852858 11.076958 6.466732 1.158931 9.957772 20 C 6.183374 8.269082 2.455417 5.378752 7.478783 21 C 7.159073 9.206770 3.726277 4.819548 8.411618 22 C 7.906211 10.033715 4.865292 3.500815 9.112293 23 C 7.796994 10.015885 5.071485 2.586650 8.973876 24 C 6.909269 9.160086 4.230315 3.503487 8.102914 25 C 6.047914 8.252699 2.851617 4.822717 7.313919 26 C 3.660003 4.168028 4.416992 11.331579 4.287128 27 C 4.040335 4.525597 5.179528 11.554463 4.492805 28 C 5.013255 4.953493 6.521648 12.881407 5.162889 29 C 5.607307 5.082421 7.185223 13.935877 5.627309 30 C 5.335902 4.756027 6.661273 13.759923 5.457766 31 C 4.413714 4.287569 5.338179 12.519250 4.809552 32 H 2.093536 2.144024 6.855698 10.843405 1.077154 33 H 3.225135 2.145373 6.092402 12.481150 3.138843 34 H 3.450925 5.364175 1.995169 8.158928 4.689760 35 H 5.073561 5.880970 3.315367 10.917508 6.018233 36 H 7.317989 8.950349 3.339809 7.701484 8.554837 37 H 7.529159 9.441279 4.069140 5.620881 8.761807 38 H 8.758730 10.837821 5.823076 3.479428 9.931175 39 H 7.113739 9.371600 4.865502 3.484929 8.241094 40 H 5.540731 7.723176 2.495554 5.635666 6.799058 41 H 3.976279 4.878669 4.934907 10.782839 4.541101 42 H 6.520381 5.769585 8.253938 14.945237 6.396452 43 H 6.091405 5.237912 7.413480 14.645934 6.122042 44 H 3.279005 3.905811 3.767044 10.645534 4.105402 45 H 2.599797 4.192898 2.687511 8.939234 3.800785 46 H 5.620789 7.057154 2.928855 9.535633 6.701920 47 H 6.657600 7.844541 3.443117 10.479376 7.722725 48 H 5.898795 6.796932 4.135821 11.232196 6.775261 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697935 2.530123 1.561001 0.000000 15 C 5.861869 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477734 17 C 7.059649 4.642837 4.775282 3.903996 4.685472 18 C 6.701334 4.261538 4.243360 3.657516 4.328801 19 C 10.728963 8.843279 8.894503 8.885686 9.193794 20 C 7.539320 5.241577 5.256564 4.914257 5.440712 21 C 8.503630 6.289263 6.503718 6.129130 6.732225 22 C 9.460519 7.365748 7.566237 7.320388 7.834980 23 C 9.560164 7.552839 7.595946 7.511335 7.870778 24 C 8.714007 6.707562 6.562459 6.562980 6.804688 25 C 7.670143 5.508647 5.308897 5.204923 5.503926 26 C 3.274631 2.526941 1.516902 2.515738 3.005705 27 C 3.986445 3.631131 2.524537 3.557026 3.573420 28 C 4.569943 4.767812 3.792909 4.697815 4.577776 29 C 4.598196 5.104470 4.333103 5.071076 5.083686 30 C 3.985966 4.385458 3.832047 4.404096 4.703223 31 C 3.274276 3.084532 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681039 4.707066 5.884526 34 H 4.661540 2.620545 1.920115 2.501499 3.035409 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929074 5.585221 5.825832 4.937391 5.690503 37 H 8.659633 6.449492 6.798061 6.300349 7.019203 38 H 10.274788 8.229372 8.528035 8.252160 8.814287 39 H 9.033055 7.165530 6.900348 7.033041 7.137553 40 H 7.147237 5.020197 4.586392 4.572748 4.724610 41 H 4.480700 3.884816 2.719075 3.784436 3.663653 42 H 5.421536 6.151421 5.412401 6.114783 6.040621 43 H 4.453682 5.044308 4.676126 5.091555 5.453681 44 H 2.650851 1.086822 2.180831 2.667080 4.136701 45 H 3.278115 1.087565 2.157062 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755133 4.688679 3.499454 2.165371 1.088582 48 H 5.812254 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018712 2.496326 3.709327 1.398252 22 C 5.963143 4.394680 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277346 6.743691 27 C 4.831657 7.194113 6.541548 10.561883 7.379020 28 C 6.074320 8.471412 7.885296 11.906747 8.755040 29 C 6.521303 8.908979 8.511967 12.922797 9.527379 30 C 5.825090 8.127484 7.909772 12.699381 9.051039 31 C 4.495735 6.774638 6.558646 11.440320 7.717161 32 H 7.043096 8.465511 7.693709 10.053655 7.990195 33 H 5.483051 7.204123 7.028728 11.452341 8.019241 34 H 2.498468 4.243905 3.233196 7.104559 3.827134 35 H 2.116813 4.256527 4.325155 9.776910 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931684 37 H 4.821049 2.724999 2.720557 4.572256 2.154459 38 H 6.850543 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871969 4.619209 2.667282 3.396724 40 H 3.755351 4.025093 2.674281 4.583378 2.142896 41 H 4.854458 7.114046 6.284533 9.832550 6.940998 42 H 7.578771 9.968741 9.584199 13.946312 10.596234 43 H 6.468240 8.672357 8.596874 13.568331 9.808871 44 H 3.049303 4.665500 4.602088 9.545793 5.747061 45 H 2.623377 3.921563 3.446824 7.860609 4.308930 46 H 2.745623 4.789289 4.147001 8.477278 5.020555 47 H 2.700051 4.528891 4.396533 9.376503 5.559698 48 H 3.427317 5.715033 5.377691 10.154621 6.478369 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012206 9.055103 9.015262 7.911952 6.700145 27 C 8.711428 9.628446 9.393111 8.173877 7.079430 28 C 10.088310 11.010357 10.757913 9.520387 8.445688 29 C 10.817768 11.836894 11.713370 10.535967 9.383823 30 C 10.270436 11.383245 11.420365 10.341290 9.107792 31 C 8.912960 10.044801 10.136564 9.106815 7.846097 32 H 8.879357 9.442957 9.191006 8.330370 7.694228 33 H 8.970001 10.022674 10.224518 9.403387 8.276861 34 H 5.160758 6.037932 5.861528 4.729830 3.552033 35 H 6.797326 8.060483 8.379221 7.515488 6.143619 36 H 2.914976 4.237329 5.264311 5.280521 4.285800 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296488 9.101429 8.733042 7.457219 6.460437 42 H 11.892847 12.903436 12.754390 11.557530 10.424630 43 H 10.976487 12.139626 12.262288 11.233647 9.970241 44 H 6.692583 7.867229 8.214265 7.467582 6.220795 45 H 5.283440 6.336366 6.570591 5.817208 4.652479 46 H 6.374912 7.348625 7.216872 6.058143 4.837765 47 H 6.758737 7.900342 8.039865 7.068867 5.767827 48 H 7.786850 8.873850 8.856188 7.736201 6.466018 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176854 5.176470 5.772228 6.334900 6.329203 33 H 3.348092 4.237526 4.660466 4.382074 3.515027 34 H 3.182845 3.590533 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031681 36 H 7.235674 8.262808 9.533174 9.935404 9.105497 37 H 8.309242 9.146120 10.504768 11.118333 10.448033 38 H 10.029822 10.650181 12.032757 12.826668 12.324548 39 H 8.139302 8.219520 9.518564 10.628880 10.573979 40 H 5.883792 6.142751 7.490278 8.483711 8.304173 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433506 5.670016 6.125373 5.452863 46 H 3.359485 3.616185 4.721980 5.487672 5.324553 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799993 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774524 0.000000 33 H 2.902236 4.150439 0.000000 34 H 4.417800 5.331261 5.207681 0.000000 35 H 2.797025 7.017844 4.409611 3.507373 0.000000 36 H 7.756335 9.310313 8.046218 5.279231 5.197182 37 H 9.072883 9.301255 9.026186 5.700350 6.817863 38 H 10.971877 10.242529 10.818341 7.063408 8.931860 39 H 9.411346 8.364093 9.786819 4.994544 8.045865 40 H 7.099392 7.196653 7.761571 2.741937 5.591221 41 H 3.357700 5.078567 4.931281 3.150426 4.414838 42 H 3.376614 7.024962 5.155104 6.903202 5.941830 43 H 2.128704 7.013668 3.759013 6.533451 4.522017 44 H 2.962227 5.150014 2.559367 3.528061 2.456503 45 H 4.131972 4.665055 3.718577 2.379843 3.252111 46 H 4.351662 7.432431 6.365637 2.576286 3.053653 47 H 4.501212 8.585659 6.689823 3.866928 2.513065 48 H 3.200019 7.616000 5.753005 3.671872 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279466 0.000000 38 H 4.693492 2.452773 0.000000 39 H 6.293870 4.941991 4.287730 0.000000 40 H 4.756029 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843088 10.147191 7.398552 5.472333 42 H 10.990462 12.196747 13.897882 11.612027 9.505198 43 H 9.597249 11.068636 13.046753 11.520519 9.212915 44 H 5.528260 6.684886 8.665985 8.017176 5.814923 45 H 4.821019 5.454525 7.177339 6.353661 4.313651 46 H 5.806216 6.818427 8.372647 6.278766 3.955120 47 H 5.431117 6.955494 8.830811 7.476291 5.102226 48 H 6.719070 8.079680 9.865100 7.988541 5.618511 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768567 0.000000 46 H 3.380578 6.440115 6.187556 4.648968 4.321503 47 H 4.729872 6.819840 6.074912 4.773851 4.900836 48 H 3.322966 5.107478 4.707066 4.427742 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392847 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246144198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847873462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000000 -0.000016 0.000019 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2003 90. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 0.000001174 -0.000000266 2 9 0.000001243 0.000001522 0.000000529 3 9 0.000000535 0.000000451 0.000000245 4 8 0.000000014 -0.000000137 0.000000034 5 7 0.000001032 -0.000000169 0.000000775 6 7 0.000001250 -0.000000969 0.000000594 7 7 0.000002094 -0.000000665 0.000001066 8 7 -0.000000614 0.000000055 -0.000000323 9 7 -0.000002309 -0.000003072 -0.000000965 10 6 0.000001686 -0.000000844 0.000001111 11 6 0.000001854 -0.000000097 0.000000987 12 6 0.000000842 0.000000193 0.000000404 13 6 0.000000244 0.000000519 0.000000152 14 6 0.000000043 0.000001017 -0.000000119 15 6 -0.000000607 0.000001179 -0.000000404 16 6 -0.000000450 0.000000762 -0.000000244 17 6 -0.000000575 0.000000532 -0.000000358 18 6 -0.000000756 -0.000000046 -0.000000389 19 6 -0.000002107 -0.000002578 -0.000000901 20 6 -0.000001112 -0.000000665 -0.000000537 21 6 -0.000001169 -0.000000889 -0.000000581 22 6 -0.000001530 -0.000001477 -0.000000700 23 6 -0.000001702 -0.000001924 -0.000000718 24 6 -0.000001718 -0.000001681 -0.000000788 25 6 -0.000001312 -0.000001137 -0.000000585 26 6 0.000000628 0.000000702 0.000000210 27 6 0.000000414 0.000000426 0.000000280 28 6 0.000000699 0.000000768 0.000000229 29 6 0.000001155 0.000001251 0.000000507 30 6 0.000001292 0.000001514 0.000000654 31 6 0.000001074 0.000001282 0.000000383 32 1 0.000001742 -0.000001587 0.000001077 33 1 0.000002068 0.000000508 0.000001045 34 1 -0.000000277 -0.000000311 -0.000000157 35 1 0.000000239 0.000001416 0.000000011 36 1 -0.000000732 0.000000520 -0.000000438 37 1 -0.000001012 -0.000000554 -0.000000484 38 1 -0.000001573 -0.000001663 -0.000000682 39 1 -0.000001810 -0.000002054 -0.000000789 40 1 -0.000001268 -0.000000944 -0.000000588 41 1 0.000000122 0.000000030 0.000000086 42 1 0.000001345 0.000001464 0.000000581 43 1 0.000001647 0.000001959 0.000000710 44 1 0.000001088 0.000000619 0.000000511 45 1 0.000000608 -0.000000150 0.000000319 46 1 -0.000000873 0.000000758 -0.000000543 47 1 -0.000000841 0.000001584 -0.000000596 48 1 -0.000000378 0.000001410 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000034 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -1.09D-11 DEPred=-1.27D-11 R= 8.61D-01 Trust test= 8.61D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.61886061D-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= 1.67554877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 -0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 -0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 -0.00000 0.00000 -0.00000 -0.00000 1.56140 A2 1.86006 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 0.000283 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.909208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090879 6.694023 2 9 0 -1.723583 11.016831 3.033687 3 9 0 2.311105 9.211235 -0.086297 4 8 0 1.182477 8.320972 4.470143 5 7 0 1.081510 11.278841 4.989415 6 7 0 2.355129 11.067836 5.378270 7 7 0 2.183430 13.004724 4.225256 8 7 0 -0.474353 7.323284 6.509524 9 7 0 3.564406 4.010964 12.041763 10 6 0 2.971818 12.129559 4.897536 11 6 0 1.001203 12.430696 4.301001 12 6 0 0.044762 10.309831 5.235365 13 6 0 0.064245 9.133180 4.230342 14 6 0 -1.252284 8.309440 4.388234 15 6 0 -1.246107 7.079321 3.480136 16 6 0 -1.420538 7.885675 5.816486 17 6 0 -2.169491 7.369038 8.064586 18 6 0 -0.874049 7.026985 7.792593 19 6 0 2.813708 4.524028 11.323196 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191030 6.312010 10.084740 22 6 0 0.701850 5.700223 10.942724 23 6 0 1.886964 5.155097 10.439295 24 6 0 2.162953 5.231816 9.071937 25 6 0 1.260648 5.843274 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216704 9.193202 1.985009 28 6 0 1.305878 9.653690 0.684418 29 6 0 0.399085 10.549137 0.148832 30 6 0 -0.633367 11.001685 0.958247 31 6 0 -0.719159 10.539110 2.255734 32 1 0 4.028172 12.281096 5.043871 33 1 0 0.073620 12.798901 3.895156 34 1 0 1.028597 7.882531 5.322474 35 1 0 -2.084129 8.959710 4.117370 36 1 0 -2.727596 7.220909 8.972598 37 1 0 -1.093597 6.747541 10.489839 38 1 0 0.493941 5.647133 12.001436 39 1 0 3.079415 4.810839 8.684725 40 1 0 1.467104 5.898027 7.163131 41 1 0 1.944574 8.498221 2.371699 42 1 0 0.505978 10.884628 -0.871754 43 1 0 -1.366780 11.708175 0.598853 44 1 0 -0.910072 10.827572 5.197694 45 1 0 0.190116 9.913135 6.237514 46 1 0 -0.387990 6.452608 3.714441 47 1 0 -2.155282 6.497306 3.620383 48 1 0 -1.183231 7.378013 2.435293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378424 3.429587 5.616916 3.004800 0.000000 6 N 6.182077 4.704844 5.771516 3.121710 1.348271 7 N 7.489319 4.542720 5.744245 4.795770 2.185598 8 N 2.551627 5.223438 7.404593 2.810612 4.514186 9 N 9.329667 12.577378 13.255316 9.032120 10.427004 10 C 7.350220 5.172899 5.813067 4.229626 2.074952 11 C 6.307618 3.321078 5.597246 4.117196 1.344296 12 C 3.965812 2.911061 5.887555 2.415682 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108102 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942411 18 C 2.538971 6.267995 8.774569 4.116112 5.455300 19 C 8.173559 11.465577 12.345001 8.002627 9.420445 20 C 3.976234 7.543417 9.508917 4.793165 6.229250 21 C 4.690852 8.614023 10.868126 6.119326 7.228492 22 C 6.061820 9.833713 11.685726 6.999545 8.167435 23 C 6.750436 10.111330 11.288057 6.793367 8.237122 24 C 6.282526 9.221280 9.986539 5.628563 7.375839 25 C 4.970172 7.911092 9.025916 4.496471 6.326473 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659867 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942613 30 C 6.820051 2.344409 3.600930 4.776706 4.389526 31 C 5.518309 1.357313 4.053500 3.666056 3.355983 32 H 8.263856 6.222691 6.220208 4.910166 3.112924 33 H 6.232672 2.673545 5.807724 4.648873 2.126930 34 H 4.167082 4.757822 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119532 10.555259 6.063903 6.844111 37 H 4.413467 8.614982 11.380528 6.625174 7.451069 38 H 6.757564 10.685110 12.732564 8.021463 9.012758 39 H 7.105232 9.670437 9.842998 5.803629 7.712457 40 H 4.909898 7.309921 8.015228 3.633711 5.816088 41 H 6.505835 4.498556 2.585436 2.239571 3.915247 42 H 8.755114 4.498988 2.583733 5.963711 5.902537 43 H 7.251834 2.556107 4.497887 5.740971 5.045344 44 H 3.700191 2.319600 6.396021 3.345315 2.052662 45 H 3.616997 3.891644 6.706850 2.577472 2.053652 46 H 4.227998 4.804099 5.416710 2.555041 5.203606 47 H 3.541540 4.577847 6.407301 3.897241 5.934151 48 H 4.647036 3.727070 4.682895 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675362 0.000000 9 N 9.780794 11.995524 7.608462 0.000000 10 C 1.318584 1.356256 6.129835 10.830638 0.000000 11 C 2.202501 1.316399 5.756778 11.720976 2.080831 12 C 2.435732 3.585620 3.288225 9.919207 3.463119 13 C 3.210729 4.413595 2.959811 9.975295 4.228169 14 C 4.647833 5.820342 2.465269 10.012687 5.718018 15 C 5.699129 6.886751 3.135652 10.288697 6.730885 16 C 4.957201 6.459510 1.300712 8.866630 6.176391 17 C 6.431920 8.090076 2.300827 7.744170 7.689332 18 C 5.708329 7.603120 1.376160 6.844831 7.014863 19 C 8.852902 11.077013 6.466731 1.158931 9.957822 20 C 6.183379 8.269096 2.455416 5.378751 7.478790 21 C 7.159027 9.206738 3.726273 4.819549 8.411573 22 C 7.906184 10.033703 4.865289 3.500815 9.112267 23 C 7.797028 10.015928 5.071484 2.586650 8.973913 24 C 6.909358 9.160176 4.230316 3.503487 8.103008 25 C 6.047996 8.252779 2.851619 4.822716 7.314003 26 C 3.660021 4.168025 4.416995 11.331588 4.287140 27 C 4.040357 4.525591 5.179528 11.554462 4.492820 28 C 5.013280 4.953490 6.521647 12.881405 5.162910 29 C 5.607333 5.082424 7.185223 13.935881 5.627333 30 C 5.335924 4.756034 6.661276 13.759935 5.457788 31 C 4.413732 4.287574 5.338184 12.519265 4.809569 32 H 2.093536 2.144024 6.855710 10.843461 1.077154 33 H 3.225135 2.145373 6.092420 12.481211 3.138842 34 H 3.450938 5.364177 1.995170 8.158934 4.689769 35 H 5.073566 5.880973 3.315369 10.917510 6.018239 36 H 7.317933 8.950305 3.339809 7.701481 8.554782 37 H 7.529063 9.441199 4.069133 5.620882 8.761710 38 H 8.758674 10.837780 5.823072 3.479429 9.931118 39 H 7.113878 9.371735 4.865505 3.484928 8.241240 40 H 5.540870 7.723301 2.495559 5.635666 6.799196 41 H 3.976298 4.878657 4.934904 10.782832 4.541112 42 H 6.520408 5.769589 8.253938 14.945239 6.396477 43 H 6.091426 5.237923 7.413483 14.645950 6.122065 44 H 3.279004 3.905814 3.767065 10.645580 4.105402 45 H 2.599792 4.192900 2.687533 8.939282 3.800782 46 H 5.620797 7.057150 2.928827 9.535583 6.701925 47 H 6.657606 7.844539 3.443095 10.479331 7.722729 48 H 5.898805 6.796930 4.135802 11.232156 6.775268 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428774 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861863 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477733 17 C 7.059621 4.642809 4.775270 3.903996 4.685483 18 C 6.701334 4.261538 4.243358 3.657514 4.328793 19 C 10.729016 8.843318 8.894515 8.885682 9.193759 20 C 7.539338 5.241592 5.256567 4.914254 5.440693 21 C 8.503609 6.289245 6.503702 6.129124 6.732216 22 C 9.460515 7.365745 7.566228 7.320382 7.834964 23 C 9.560207 7.552872 7.595956 7.511331 7.870746 24 C 8.714089 6.707626 6.562488 6.562978 6.804645 25 C 7.670218 5.508710 5.308927 5.204922 5.503885 26 C 3.274621 2.526942 1.516902 2.515738 3.005707 27 C 3.986431 3.631132 2.524537 3.557026 3.573421 28 C 4.569930 4.767814 3.792909 4.697814 4.577777 29 C 4.598187 5.104472 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703224 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639814 7.571113 33 H 1.077356 2.827095 3.681026 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501494 3.035396 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585188 5.825818 4.937392 5.690518 37 H 8.659569 6.449439 6.798027 6.300340 7.019207 38 H 10.274762 8.229352 8.528016 8.252152 8.814276 39 H 9.033173 7.165620 6.900392 7.033041 7.137499 40 H 7.147350 5.020294 4.586445 4.572750 4.724555 41 H 4.480683 3.884816 2.719074 3.784436 3.663654 42 H 5.421528 6.151423 5.412401 6.114782 6.040622 43 H 4.453682 5.044310 4.676125 5.091554 5.453682 44 H 2.650856 1.086822 2.180831 2.667081 4.136703 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165342 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236027 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018714 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757453 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277354 6.743692 27 C 4.831655 7.194106 6.541543 10.561882 7.379016 28 C 6.074318 8.471405 7.885291 11.906745 8.755036 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127476 7.909770 12.699391 9.051041 31 C 4.495733 6.774629 6.558645 11.440334 7.717165 32 H 7.043089 8.465463 7.693694 10.053703 7.990197 33 H 5.483048 7.204104 7.028735 11.452397 8.019264 34 H 2.498463 4.243892 3.233189 7.104564 3.827132 35 H 2.116813 4.256529 4.325157 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821044 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025087 2.674279 4.583378 2.142896 41 H 4.854457 7.114039 6.284526 9.832543 6.940990 42 H 7.578769 9.968735 9.584195 13.946314 10.596231 43 H 6.468237 8.672349 8.596873 13.568345 9.808875 44 H 3.049301 4.665476 4.602093 9.545835 5.747080 45 H 2.623369 3.921526 3.446821 7.860654 4.308948 46 H 2.745620 4.789296 4.146985 8.477231 5.020526 47 H 2.700053 4.528914 4.396528 9.376461 5.559678 48 H 3.427317 5.715044 5.377683 10.154584 6.478350 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012190 9.055092 9.015268 7.911976 6.700168 27 C 8.711408 9.628428 9.393109 8.173892 7.079446 28 C 10.088290 11.010340 10.757910 9.520400 8.445701 29 C 10.817752 11.836881 11.713372 10.535983 9.383839 30 C 10.270423 11.383237 11.420373 10.341313 9.107813 31 C 8.912948 10.044794 10.136575 9.106841 7.846122 32 H 8.879302 9.442921 9.191041 8.330468 7.694314 33 H 8.969992 10.022680 10.224564 9.403465 8.276931 34 H 5.160737 6.037917 5.861531 4.729854 3.552061 35 H 6.797326 8.060483 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296464 9.101407 8.733035 7.457229 6.460449 42 H 11.892830 12.903422 12.754390 11.557544 10.424643 43 H 10.976477 12.139621 12.262299 11.233672 9.970264 44 H 6.692573 7.867234 8.214302 7.467644 6.220854 45 H 5.283419 6.336363 6.570630 5.817283 4.652554 46 H 6.374893 7.348599 7.216828 6.058085 4.837710 47 H 6.758738 7.900331 8.039828 7.068809 5.767772 48 H 7.786839 8.873831 8.856155 7.736158 6.465979 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176871 5.176493 5.772259 6.334932 6.329231 33 H 3.348068 4.237496 4.660434 4.382044 3.515004 34 H 3.182844 3.590531 4.972469 5.854370 5.615845 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262800 9.533167 9.935396 9.105487 37 H 8.309210 9.146086 10.504735 11.118303 10.448004 38 H 10.029802 10.650155 12.032731 12.826647 12.324531 39 H 8.139340 8.219550 9.518590 10.628909 10.574015 40 H 5.883834 6.142786 7.490308 8.483742 8.304209 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997924 4.616557 5.528316 5.915555 5.449094 48 H 2.664475 3.042590 3.799991 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774545 0.000000 33 H 2.902216 4.150439 0.000000 34 H 4.417800 5.331271 5.207679 0.000000 35 H 2.797024 7.017851 4.409609 3.507371 0.000000 36 H 7.756324 9.310252 8.046194 5.279218 5.197184 37 H 9.072854 9.301145 9.026140 5.700313 6.817859 38 H 10.971862 10.242458 10.818329 7.063384 8.931859 39 H 9.411386 8.364251 9.786926 4.994585 8.045871 40 H 7.099433 7.196798 7.761670 2.742000 5.591227 41 H 3.357700 5.078585 4.931251 3.150422 4.414837 42 H 3.376613 7.024998 5.155075 6.903200 5.941828 43 H 2.128704 7.013696 3.758996 6.533451 4.522015 44 H 2.962227 5.150014 2.559374 3.528069 2.456505 45 H 4.131973 4.665050 3.718583 2.379853 3.252109 46 H 4.351667 7.432438 6.365625 2.576269 3.053654 47 H 4.501211 8.585665 6.689814 3.866917 2.513064 48 H 3.200022 7.616011 5.752991 3.671856 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279484 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293861 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187342 8.843051 10.147160 7.398578 5.472367 42 H 10.990456 12.196717 13.897860 11.612054 9.505226 43 H 9.597239 11.068610 13.046739 11.520557 9.212951 44 H 5.528229 6.684843 8.665973 8.017260 5.815008 45 H 4.820976 5.454463 7.177317 6.353764 4.313764 46 H 5.806226 6.818422 8.372626 6.278696 3.955047 47 H 5.431147 6.955517 8.830811 7.476215 5.102145 48 H 6.719085 8.079680 9.865087 7.988487 5.618459 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321498 47 H 4.729872 6.819838 6.074910 4.773852 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8244845894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846575118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000010 0.000020 -0.000023 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1358. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2731 375. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 0.000001153 -0.000000203 2 9 0.000001243 0.000001529 0.000000505 3 9 0.000000554 0.000000455 0.000000246 4 8 -0.000000124 -0.000000138 -0.000000061 5 7 0.000001538 -0.000000304 0.000000642 6 7 0.000001035 -0.000000819 0.000000800 7 7 0.000002111 -0.000000419 0.000001295 8 7 -0.000000560 0.000000199 -0.000000403 9 7 -0.000002340 -0.000003072 -0.000000969 10 6 0.000001641 -0.000001274 0.000000835 11 6 0.000001822 0.000000056 0.000001002 12 6 0.000000846 0.000000194 0.000000422 13 6 0.000000406 0.000000298 0.000000095 14 6 -0.000000182 0.000000971 -0.000000112 15 6 -0.000000561 0.000001239 -0.000000418 16 6 -0.000000158 0.000000648 -0.000000245 17 6 -0.000000786 0.000000484 -0.000000388 18 6 -0.000000792 0.000000019 -0.000000446 19 6 -0.000002078 -0.000002503 -0.000000909 20 6 -0.000001097 -0.000000698 -0.000000473 21 6 -0.000001238 -0.000000898 -0.000000510 22 6 -0.000001455 -0.000001563 -0.000000668 23 6 -0.000001738 -0.000001947 -0.000000768 24 6 -0.000001558 -0.000001761 -0.000000595 25 6 -0.000001329 -0.000001053 -0.000000665 26 6 0.000000606 0.000000745 0.000000310 27 6 0.000000465 0.000000467 0.000000140 28 6 0.000000762 0.000000642 0.000000416 29 6 0.000001108 0.000001304 0.000000473 30 6 0.000001307 0.000001578 0.000000498 31 6 0.000001019 0.000001239 0.000000533 32 1 0.000001703 -0.000001574 0.000001059 33 1 0.000001931 0.000000503 0.000001019 34 1 -0.000000287 -0.000000260 -0.000000093 35 1 0.000000285 0.000001428 0.000000008 36 1 -0.000000739 0.000000553 -0.000000450 37 1 -0.000001015 -0.000000605 -0.000000506 38 1 -0.000001590 -0.000001676 -0.000000714 39 1 -0.000001839 -0.000002006 -0.000000800 40 1 -0.000001261 -0.000000908 -0.000000619 41 1 0.000000107 0.000000012 0.000000031 42 1 0.000001330 0.000001475 0.000000568 43 1 0.000001658 0.000001962 0.000000705 44 1 0.000001012 0.000000646 0.000000508 45 1 0.000000591 -0.000000101 0.000000365 46 1 -0.000000862 0.000000745 -0.000000527 47 1 -0.000000841 0.000001589 -0.000000601 48 1 -0.000000417 0.000001448 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003072 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000047 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -1.77D-11 DEPred=-1.91D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.42643866D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40221 0.59779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 -0.00000 0.00000 3.27490 R2 3.23705 -0.00000 -0.00000 0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 -0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 -0.00000 0.00000 -0.00000 2.65076 R6 1.83447 0.00000 -0.00000 0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 -0.00000 0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 0.00000 2.72168 R10 2.49176 -0.00000 -0.00000 0.00000 -0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 0.00000 2.48763 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 0.00000 2.19006 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 -0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 -0.00000 0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 -0.00000 0.00000 -0.00000 2.94987 R22 2.86653 -0.00000 -0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 -0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 -0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 0.00000 2.05712 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 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0.00000 0.00058 D98 -3.13371 -0.00000 -0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 0.00000 0.00000 -0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 0.00000 0.00000 -0.00000 0.00000 3.13257 D105 0.03043 0.00000 -0.00000 -0.00000 -0.00000 0.03043 D106 -3.13423 0.00000 -0.00000 -0.00000 -0.00000 -3.13423 D107 -3.11572 -0.00000 -0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 -0.00000 0.00000 0.00280 D109 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 -0.00000 0.00000 -0.00000 -0.00073 D111 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D112 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 -0.00000 0.00000 -3.13829 D114 -0.00330 0.00000 0.00000 -0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 -0.00000 0.00000 0.00517 D116 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D118 3.13188 -0.00000 -0.00000 0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 -0.00000 0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.697059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900796 8.090850 6.694013 2 9 0 -1.723573 11.016843 3.033700 3 9 0 2.311090 9.211229 -0.086307 4 8 0 1.182470 8.320955 4.470133 5 7 0 1.081527 11.278825 4.989413 6 7 0 2.355149 11.067808 5.378250 7 7 0 2.183450 13.004710 4.225260 8 7 0 -0.474355 7.323289 6.509526 9 7 0 3.564418 4.011009 12.041779 10 6 0 2.971840 12.129530 4.897519 11 6 0 1.001220 12.430689 4.301014 12 6 0 0.044775 10.309821 5.235367 13 6 0 0.064245 9.133173 4.230340 14 6 0 -1.252291 8.309443 4.388234 15 6 0 -1.246127 7.079328 3.480130 16 6 0 -1.420543 7.885672 5.816485 17 6 0 -2.169505 7.369011 8.064576 18 6 0 -0.874056 7.026977 7.792590 19 6 0 2.813718 4.524063 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191054 6.311978 10.084735 22 6 0 0.701831 5.700201 10.942722 23 6 0 1.886969 5.155120 10.439303 24 6 0 2.162978 5.231872 9.071950 25 6 0 1.260668 5.843318 8.221573 26 6 0 0.183186 9.635530 2.803987 27 6 0 1.216696 9.193195 1.985003 28 6 0 1.305868 9.653689 0.684414 29 6 0 0.399081 10.549145 0.148835 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719156 10.539118 2.255741 32 1 0 4.028197 12.281058 5.043842 33 1 0 0.073634 12.798905 3.895184 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084131 8.959721 4.117377 36 1 0 -2.727614 7.220871 8.972584 37 1 0 -1.093641 6.747473 10.489827 38 1 0 0.493906 5.647086 12.001430 39 1 0 3.079458 4.810929 8.684746 40 1 0 1.467141 5.898096 7.163145 41 1 0 1.944561 8.498207 2.371687 42 1 0 0.505972 10.884641 -0.871750 43 1 0 -1.366774 11.708196 0.598867 44 1 0 -0.910056 10.827568 5.197703 45 1 0 0.190132 9.913121 6.237514 46 1 0 -0.388013 6.452608 3.714426 47 1 0 -2.155305 6.497319 3.620379 48 1 0 -1.183256 7.378026 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831685 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655282 4.216188 4.777814 0.000000 5 N 5.378452 3.429583 5.616913 3.004803 0.000000 6 N 6.182108 4.704837 5.771499 3.121707 1.348271 7 N 7.489346 4.542715 5.744249 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514175 9 N 9.329668 12.577362 13.255322 9.032116 10.426972 10 C 7.350250 5.172890 5.813054 4.229627 2.074951 11 C 6.307644 3.321075 5.597255 4.117204 1.344296 12 C 3.965837 2.911060 5.887554 2.415682 1.440250 13 C 3.993443 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753685 3.991401 5.469759 2.901694 5.033059 16 C 1.733004 4.199994 7.108103 2.962737 4.296265 17 C 1.712975 6.230189 9.481898 5.006192 5.942431 18 C 2.538971 6.267994 8.774573 4.116115 5.455302 19 C 8.173560 11.465563 12.345006 8.002624 9.420417 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614027 10.868140 6.119339 7.228509 22 C 6.061819 9.833712 11.685739 6.999555 8.167441 23 C 6.750437 10.111319 11.288062 6.793366 8.237099 24 C 6.282527 9.221260 9.986535 5.628548 7.375791 25 C 4.970173 7.911073 9.025911 4.496454 6.326428 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351667 3.615334 2.342722 2.633979 3.659864 28 C 7.500251 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820058 2.344409 3.600930 4.776706 4.389520 31 C 5.518318 1.357313 4.053500 3.666056 3.355979 32 H 8.263888 6.222682 6.220188 4.910165 3.112923 33 H 6.232693 2.673547 5.807745 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413008 35 H 2.839177 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119540 10.555262 6.063910 6.844136 37 H 4.413466 8.614997 11.380549 6.625198 7.451111 38 H 6.757563 10.685115 12.732582 8.021479 9.012777 39 H 7.105233 9.670409 9.842987 5.803603 7.712386 40 H 4.909901 7.309894 8.015214 3.633675 5.816017 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755118 4.498988 2.583733 5.963711 5.902531 43 H 7.251842 2.556107 4.497887 5.740971 5.045338 44 H 3.700218 2.319600 6.396021 3.345315 2.052662 45 H 3.617028 3.891644 6.706849 2.577473 2.053653 46 H 4.227984 4.804097 5.416707 2.555040 5.203606 47 H 3.541514 4.577847 6.407301 3.897240 5.934151 48 H 4.647021 3.727068 4.682897 3.259811 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827763 6.675353 0.000000 9 N 9.780764 11.995486 7.608463 0.000000 10 C 1.318584 1.356256 6.129827 10.830604 0.000000 11 C 2.202501 1.316399 5.756768 11.720940 2.080831 12 C 2.435732 3.585620 3.288213 9.919181 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228167 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135664 10.288720 6.730882 16 C 4.957206 6.459513 1.300712 8.866630 6.176395 17 C 6.431947 8.090097 2.300827 7.744171 7.689358 18 C 5.708337 7.603123 1.376160 6.844832 7.014870 19 C 8.852875 11.076979 6.466732 1.158931 9.957792 20 C 6.183377 8.269087 2.455417 5.378751 7.478786 21 C 7.159055 9.206757 3.726276 4.819548 8.411600 22 C 7.906200 10.033710 4.865291 3.500815 9.112282 23 C 7.797007 10.015902 5.071484 2.586650 8.973891 24 C 6.909305 9.160122 4.230315 3.503487 8.102952 25 C 6.047947 8.252731 2.851618 4.822716 7.313953 26 C 3.660010 4.168027 4.416993 11.331582 4.287133 27 C 4.040343 4.525595 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881406 5.162897 29 C 5.607317 5.082422 7.185223 13.935878 5.627318 30 C 5.335910 4.756029 6.661274 13.759927 5.457774 31 C 4.413720 4.287571 5.338181 12.519255 4.809558 32 H 2.093536 2.144024 6.855704 10.843427 1.077154 33 H 3.225135 2.145373 6.092409 12.481174 3.138843 34 H 3.450931 5.364176 1.995169 8.158930 4.689764 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317967 8.950331 3.339809 7.701483 8.554815 37 H 7.529121 9.441246 4.069137 5.620881 8.761768 38 H 8.758707 10.837804 5.823074 3.479428 9.931152 39 H 7.113794 9.371654 4.865504 3.484928 8.241153 40 H 5.540787 7.723226 2.495556 5.635666 6.799114 41 H 3.976286 4.878665 4.934906 10.782836 4.541106 42 H 6.520391 5.769586 8.253938 14.945237 6.396461 43 H 6.091412 5.237915 7.413481 14.645940 6.122050 44 H 3.279005 3.905812 3.767052 10.645551 4.105402 45 H 2.599795 4.192899 2.687520 8.939252 3.800784 46 H 5.620793 7.057152 2.928843 9.535613 6.701922 47 H 6.657603 7.844540 3.443108 10.479358 7.722727 48 H 5.898798 6.796931 4.135813 11.232180 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477734 17 C 7.059638 4.642825 4.775277 3.903996 4.685477 18 C 6.701333 4.261538 4.243359 3.657516 4.328798 19 C 10.728984 8.843294 8.894508 8.885684 9.193780 20 C 7.539327 5.241582 5.256565 4.914256 5.440704 21 C 8.503621 6.289255 6.503711 6.129128 6.732222 22 C 9.460517 7.365746 7.566233 7.320385 7.834973 23 C 9.560180 7.552852 7.595949 7.511334 7.870765 24 C 8.714039 6.707587 6.562471 6.562979 6.804671 25 C 7.670173 5.508672 5.308909 5.204923 5.503910 26 C 3.274627 2.526941 1.516902 2.515738 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573421 28 C 4.569938 4.767812 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083687 30 C 3.985965 4.385459 3.832047 4.404096 4.703224 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707063 5.884522 34 H 4.661541 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757701 2.158324 1.090038 2.155043 36 H 7.929059 5.585208 5.825826 4.937391 5.690509 37 H 8.659607 6.449470 6.798047 6.300346 7.019205 38 H 10.274777 8.229363 8.528027 8.252157 8.814283 39 H 9.033102 7.165566 6.900365 7.033041 7.137531 40 H 7.147282 5.020236 4.586413 4.572749 4.724588 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040622 43 H 4.453681 5.044309 4.676125 5.091554 5.453682 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841162 4.206708 46 H 6.165347 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712337 3.018713 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763918 2.447067 2.416752 23 C 6.306028 5.195730 4.258191 1.427720 2.792105 24 C 5.521081 4.934832 3.752698 2.447982 2.416780 25 C 4.140598 3.757455 2.478330 3.711137 1.397661 26 C 3.835243 6.192419 5.727867 10.277349 6.743691 27 C 4.831656 7.194110 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908976 8.511965 12.922798 9.527378 30 C 5.825089 8.127481 7.909771 12.699384 9.051039 31 C 4.495734 6.774634 6.558646 11.440325 7.717162 32 H 7.043093 8.465492 7.693703 10.053674 7.990196 33 H 5.483049 7.204114 7.028730 11.452363 8.019249 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595798 2.931684 37 H 4.821047 2.725002 2.720556 4.572256 2.154459 38 H 6.850542 5.055452 4.635703 2.665087 3.396883 39 H 6.158813 5.871968 4.619208 2.667281 3.396724 40 H 3.755352 4.025091 2.674280 4.583378 2.142896 41 H 4.854458 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672354 8.596873 13.568336 9.808872 44 H 3.049302 4.665490 4.602089 9.545809 5.747068 45 H 2.623374 3.921548 3.446823 7.860626 4.308936 46 H 2.745622 4.789292 4.146994 8.477259 5.020543 47 H 2.700052 4.528901 4.396531 9.376487 5.559691 48 H 3.427317 5.715038 5.377688 10.154606 6.478361 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012199 9.055098 9.015264 7.911962 6.700154 27 C 8.711420 9.628438 9.393110 8.173883 7.079437 28 C 10.088302 11.010350 10.757911 9.520392 8.445693 29 C 10.817761 11.836888 11.713371 10.535973 9.383829 30 C 10.270430 11.383241 11.420368 10.341299 9.107800 31 C 8.912954 10.044798 10.136568 9.106825 7.846107 32 H 8.879335 9.442943 9.191020 8.330409 7.694263 33 H 8.969996 10.022675 10.224536 9.403417 8.276889 34 H 5.160749 6.037926 5.861529 4.729840 3.552044 35 H 6.797326 8.060483 8.379222 7.515490 6.143620 36 H 2.914979 4.237330 5.264310 5.280518 4.285797 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296479 9.101420 8.733039 7.457223 6.460442 42 H 11.892840 12.903430 12.754390 11.557536 10.424635 43 H 10.976482 12.139623 12.262292 11.233657 9.970250 44 H 6.692578 7.867230 8.214279 7.467606 6.220818 45 H 5.283431 6.336364 6.570606 5.817237 4.652509 46 H 6.374904 7.348615 7.216854 6.058120 4.837743 47 H 6.758738 7.900338 8.039851 7.068844 5.767806 48 H 7.786845 8.873842 8.856175 7.736184 6.466002 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334911 6.329213 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590532 4.972470 5.854371 5.615846 35 H 2.706000 3.936621 4.874313 4.943879 4.031680 36 H 7.235670 8.262805 9.533171 9.935401 9.105493 37 H 8.309229 9.146106 10.504754 11.118321 10.448021 38 H 10.029814 10.650170 12.032747 12.826659 12.324540 39 H 8.139317 8.219532 9.518574 10.628892 10.573993 40 H 5.883809 6.142765 7.490290 8.483724 8.304187 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359487 3.616187 4.721983 5.487675 5.324555 47 H 3.997924 4.616557 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217542 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331266 5.207680 0.000000 35 H 2.797024 7.017847 4.409610 3.507372 0.000000 36 H 7.756330 9.310289 8.046207 5.279226 5.197183 37 H 9.072871 9.301211 9.026166 5.700335 6.817861 38 H 10.971871 10.242500 10.818334 7.063398 8.931859 39 H 9.411362 8.364157 9.786861 4.994560 8.045868 40 H 7.099408 7.196711 7.761611 2.741962 5.591223 41 H 3.357700 5.078574 4.931270 3.150424 4.414838 42 H 3.376614 7.024975 5.155093 6.903201 5.941829 43 H 2.128704 7.013678 3.759006 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252111 46 H 4.351664 7.432434 6.365633 2.576279 3.053653 47 H 4.501211 8.585661 6.689819 3.866923 2.513065 48 H 3.200020 7.616004 5.753000 3.671865 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279473 0.000000 38 H 4.693495 2.452774 0.000000 39 H 6.293866 4.941991 4.287730 0.000000 40 H 4.756024 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843073 10.147179 7.398562 5.472347 42 H 10.990459 12.196735 13.897873 11.612038 9.505210 43 H 9.597245 11.068625 13.046747 11.520534 9.212930 44 H 5.528247 6.684868 8.665979 8.017209 5.814956 45 H 4.821002 5.454500 7.177329 6.353701 4.313696 46 H 5.806220 6.818425 8.372638 6.278738 3.955091 47 H 5.431130 6.955504 8.830811 7.476261 5.102194 48 H 6.719076 8.079680 9.865094 7.988519 5.618490 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380580 6.440119 6.187558 4.648969 4.321501 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707068 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392849 0.0703509 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245938802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847668045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3406 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2890 927. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 0.000001174 -0.000000259 2 9 0.000001239 0.000001525 0.000000521 3 9 0.000000560 0.000000446 0.000000237 4 8 -0.000000055 -0.000000152 -0.000000018 5 7 0.000001179 -0.000000163 0.000000649 6 7 0.000001213 -0.000000933 0.000000761 7 7 0.000002011 -0.000000562 0.000001149 8 7 -0.000000582 0.000000090 -0.000000314 9 7 -0.000002303 -0.000003101 -0.000000947 10 6 0.000001704 -0.000001039 0.000000986 11 6 0.000001846 -0.000000013 0.000000975 12 6 0.000000790 0.000000157 0.000000426 13 6 0.000000331 0.000000479 0.000000135 14 6 -0.000000045 0.000000977 -0.000000103 15 6 -0.000000573 0.000001193 -0.000000430 16 6 -0.000000370 0.000000756 -0.000000266 17 6 -0.000000574 0.000000503 -0.000000394 18 6 -0.000000798 -0.000000042 -0.000000333 19 6 -0.000002070 -0.000002548 -0.000000882 20 6 -0.000001106 -0.000000660 -0.000000586 21 6 -0.000001184 -0.000000885 -0.000000571 22 6 -0.000001514 -0.000001496 -0.000000656 23 6 -0.000001754 -0.000001914 -0.000000762 24 6 -0.000001665 -0.000001710 -0.000000768 25 6 -0.000001342 -0.000001105 -0.000000586 26 6 0.000000584 0.000000738 0.000000253 27 6 0.000000422 0.000000458 0.000000224 28 6 0.000000680 0.000000756 0.000000298 29 6 0.000001133 0.000001264 0.000000509 30 6 0.000001317 0.000001521 0.000000596 31 6 0.000001103 0.000001229 0.000000428 32 1 0.000001736 -0.000001582 0.000001075 33 1 0.000002057 0.000000480 0.000001051 34 1 -0.000000281 -0.000000285 -0.000000126 35 1 0.000000261 0.000001418 0.000000013 36 1 -0.000000738 0.000000536 -0.000000444 37 1 -0.000001018 -0.000000564 -0.000000487 38 1 -0.000001574 -0.000001662 -0.000000701 39 1 -0.000001827 -0.000002047 -0.000000791 40 1 -0.000001267 -0.000000940 -0.000000595 41 1 0.000000128 0.000000014 0.000000064 42 1 0.000001336 0.000001463 0.000000590 43 1 0.000001651 0.000001958 0.000000704 44 1 0.000001095 0.000000620 0.000000517 45 1 0.000000603 -0.000000116 0.000000324 46 1 -0.000000875 0.000000756 -0.000000537 47 1 -0.000000847 0.000001582 -0.000000597 48 1 -0.000000396 0.000001425 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000020 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.82D-11 DEPred=-2.70D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-9.00717646D-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= 1.67554882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 -0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 0.00000 0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 0.00000 0.00000 -0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 -0.00000 0.00000 -0.00000 -0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R37 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 -0.00000 0.00000 -0.00000 -0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 -0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 0.00000 0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 -0.00000 0.00000 -0.00000 -0.00000 2.61230 R48 2.62251 -0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R51 2.04072 -0.00000 0.00000 0.00000 0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 0.00000 0.00000 1.86006 A3 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A4 2.12402 0.00000 0.00000 0.00000 0.00000 2.12402 A5 2.24074 -0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 -0.00000 0.00000 0.00000 0.00000 1.78302 A7 1.78457 0.00000 0.00000 0.00000 0.00000 1.78457 A8 1.95906 0.00000 0.00000 -0.00000 -0.00000 1.95906 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A12 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 -0.00000 -0.00000 2.21745 A15 1.97315 0.00000 0.00000 0.00000 0.00000 1.97315 A16 1.88177 -0.00000 0.00000 0.00000 0.00000 1.88177 A17 1.88237 -0.00000 0.00000 -0.00000 -0.00000 1.88237 A18 1.92917 -0.00000 0.00000 0.00000 0.00000 1.92917 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A21 1.91693 0.00000 0.00000 -0.00000 -0.00000 1.91693 A22 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A23 1.86502 -0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 -0.00000 0.00000 -0.00000 -0.00000 1.90172 A25 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A26 1.91346 0.00000 0.00000 -0.00000 -0.00000 1.91346 A27 1.94020 0.00000 0.00000 0.00000 0.00000 1.94020 A28 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91648 -0.00000 0.00000 0.00000 0.00000 1.91648 A31 1.91287 -0.00000 0.00000 0.00000 0.00000 1.91287 A32 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A33 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A34 1.92863 0.00000 0.00000 -0.00000 -0.00000 1.92863 A35 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A36 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A37 1.89566 -0.00000 0.00000 -0.00000 -0.00000 1.89566 A38 1.89507 -0.00000 0.00000 0.00000 0.00000 1.89507 A39 1.98530 -0.00000 0.00000 0.00000 0.00000 1.98530 A40 2.14691 0.00000 0.00000 0.00000 0.00000 2.14691 A41 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A42 1.92919 0.00000 0.00000 -0.00000 -0.00000 1.92919 A43 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A44 2.24577 -0.00000 0.00000 -0.00000 -0.00000 2.24577 A45 1.98977 -0.00000 0.00000 0.00000 0.00000 1.98977 A46 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A47 2.20812 0.00000 0.00000 -0.00000 -0.00000 2.20812 A48 2.11617 -0.00000 0.00000 -0.00000 -0.00000 2.11617 A49 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A53 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A54 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A55 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A56 2.09075 0.00000 0.00000 -0.00000 -0.00000 2.09075 A57 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A58 2.09669 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12196 A78 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A82 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 A85 3.14297 0.00000 0.00000 -0.00000 -0.00000 3.14297 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.13457 0.00000 0.00000 0.00001 0.00001 3.13457 D3 0.00570 -0.00000 0.00000 -0.00000 -0.00000 0.00570 D4 -3.11531 0.00000 0.00000 0.00000 0.00000 -3.11531 D5 1.20135 -0.00000 0.00000 0.00001 0.00001 1.20136 D6 -0.89672 0.00000 0.00000 0.00001 0.00001 -0.89671 D7 -2.97703 -0.00000 0.00000 0.00001 0.00001 -2.97702 D8 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07664 0.00000 0.00000 -0.00000 -0.00000 3.07664 D10 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D11 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0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 0.00000 0.00000 -0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 -0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.816596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900782 8.090877 6.694022 2 9 0 -1.723583 11.016831 3.033688 3 9 0 2.311106 9.211236 -0.086297 4 8 0 1.182477 8.320971 4.470142 5 7 0 1.081511 11.278840 4.989415 6 7 0 2.355129 11.067835 5.378268 7 7 0 2.183429 13.004724 4.225257 8 7 0 -0.474353 7.323284 6.509524 9 7 0 3.564405 4.010966 12.041765 10 6 0 2.971818 12.129558 4.897535 11 6 0 1.001202 12.430696 4.301003 12 6 0 0.044763 10.309829 5.235365 13 6 0 0.064245 9.133179 4.230342 14 6 0 -1.252284 8.309440 4.388234 15 6 0 -1.246107 7.079320 3.480136 16 6 0 -1.420538 7.885674 5.816486 17 6 0 -2.169492 7.369037 8.064586 18 6 0 -0.874049 7.026985 7.792593 19 6 0 2.813708 4.524029 11.323197 20 6 0 0.071484 6.388577 8.713487 21 6 0 -0.191029 6.312012 10.084740 22 6 0 0.701851 5.700225 10.942724 23 6 0 1.886964 5.155098 10.439295 24 6 0 2.162952 5.231815 9.071937 25 6 0 1.260647 5.843272 8.221563 26 6 0 0.183188 9.635531 2.803988 27 6 0 1.216705 9.193202 1.985008 28 6 0 1.305878 9.653691 0.684418 29 6 0 0.399085 10.549138 0.148832 30 6 0 -0.633366 11.001686 0.958247 31 6 0 -0.719158 10.539110 2.255734 32 1 0 4.028172 12.281095 5.043869 33 1 0 0.073619 12.798902 3.895159 34 1 0 1.028597 7.882530 5.322473 35 1 0 -2.084129 8.959709 4.117370 36 1 0 -2.727597 7.220907 8.972597 37 1 0 -1.093596 6.747545 10.489839 38 1 0 0.493943 5.647137 12.001436 39 1 0 3.079413 4.810836 8.684726 40 1 0 1.467103 5.898024 7.163131 41 1 0 1.944574 8.498221 2.371698 42 1 0 0.505978 10.884630 -0.871753 43 1 0 -1.366780 11.708176 0.598854 44 1 0 -0.910071 10.827570 5.197695 45 1 0 0.190117 9.913133 6.237514 46 1 0 -0.387990 6.452607 3.714440 47 1 0 -2.155283 6.497306 3.620382 48 1 0 -1.183231 7.378013 2.435292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831671 0.000000 3 F 8.625063 5.410471 0.000000 4 O 4.655275 4.216188 4.777815 0.000000 5 N 5.378424 3.429587 5.616916 3.004801 0.000000 6 N 6.182079 4.704844 5.771514 3.121710 1.348271 7 N 7.489319 4.542720 5.744245 4.795771 2.185598 8 N 2.551627 5.223438 7.404593 2.810612 4.514185 9 N 9.329667 12.577377 13.255318 9.032120 10.427003 10 C 7.350221 5.172898 5.813065 4.229627 2.074952 11 C 6.307618 3.321078 5.597247 4.117197 1.344296 12 C 3.965812 2.911061 5.887555 2.415682 1.440250 13 C 3.993432 2.859450 4.867016 1.402722 2.492966 14 C 2.842881 3.063802 5.790718 2.436166 3.824311 15 C 3.753700 3.991402 5.469759 2.901694 5.033060 16 C 1.733004 4.199993 7.108103 2.962737 4.296262 17 C 1.712975 6.230182 9.481895 5.006185 5.942411 18 C 2.538971 6.267994 8.774570 4.116112 5.455299 19 C 8.173559 11.465576 12.345002 8.002627 9.420444 20 C 3.976234 7.543416 9.508918 4.793165 6.229249 21 C 4.690852 8.614022 10.868127 6.119325 7.228490 22 C 6.061820 9.833711 11.685727 6.999545 8.167434 23 C 6.750436 10.111329 11.288058 6.793368 8.237121 24 C 6.282525 9.221280 9.986540 5.628564 7.375839 25 C 4.970171 7.911092 9.025917 4.496472 6.326473 26 C 5.198961 2.365698 3.614112 2.345787 2.878114 27 C 6.351663 3.615334 2.342722 2.633980 3.659866 28 C 7.500248 4.068766 1.341734 4.015355 4.607000 29 C 7.731215 3.612043 2.345440 4.924648 4.942612 30 C 6.820051 2.344409 3.600930 4.776706 4.389525 31 C 5.518308 1.357313 4.053500 3.666056 3.355983 32 H 8.263857 6.222690 6.220205 4.910166 3.112924 33 H 6.232671 2.673545 5.807726 4.648875 2.126930 34 H 4.167083 4.757822 5.715337 0.970761 3.413012 35 H 2.839177 2.352894 6.087049 3.347110 4.019963 36 H 2.445148 7.119531 10.555259 6.063903 6.844111 37 H 4.413467 8.614979 11.380528 6.625174 7.451066 38 H 6.757564 10.685108 12.732564 8.021462 9.012755 39 H 7.105231 9.670438 9.843000 5.803630 7.712458 40 H 4.909897 7.309922 8.015230 3.633713 5.816090 41 H 6.505835 4.498556 2.585435 2.239571 3.915247 42 H 8.755114 4.498987 2.583733 5.963711 5.902536 43 H 7.251833 2.556107 4.497887 5.740971 5.045343 44 H 3.700191 2.319600 6.396021 3.345315 2.052662 45 H 3.616998 3.891644 6.706850 2.577472 2.053652 46 H 4.227997 4.804099 5.416711 2.555041 5.203606 47 H 3.541540 4.577846 6.407301 3.897240 5.934151 48 H 4.647035 3.727070 4.682895 3.259809 5.183536 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827771 6.675361 0.000000 9 N 9.780794 11.995523 7.608462 0.000000 10 C 1.318584 1.356256 6.129835 10.830638 0.000000 11 C 2.202501 1.316399 5.756777 11.720975 2.080831 12 C 2.435732 3.585620 3.288224 9.919206 3.463119 13 C 3.210729 4.413596 2.959811 9.975295 4.228169 14 C 4.647833 5.820343 2.465270 10.012687 5.718018 15 C 5.699128 6.886751 3.135653 10.288699 6.730885 16 C 4.957202 6.459510 1.300712 8.866630 6.176391 17 C 6.431921 8.090076 2.300827 7.744170 7.689333 18 C 5.708330 7.603120 1.376160 6.844831 7.014863 19 C 8.852902 11.077012 6.466731 1.158931 9.957821 20 C 6.183380 8.269095 2.455416 5.378751 7.478790 21 C 7.159026 9.206736 3.726273 4.819549 8.411572 22 C 7.906183 10.033700 4.865289 3.500815 9.112266 23 C 7.797027 10.015927 5.071484 2.586650 8.973913 24 C 6.909359 9.160177 4.230316 3.503487 8.103009 25 C 6.047997 8.252780 2.851619 4.822716 7.314004 26 C 3.660020 4.168025 4.416995 11.331588 4.287139 27 C 4.040356 4.525591 5.179528 11.554463 4.492819 28 C 5.013279 4.953490 6.521647 12.881406 5.162908 29 C 5.607331 5.082424 7.185223 13.935882 5.627331 30 C 5.335923 4.756033 6.661276 13.759935 5.457787 31 C 4.413730 4.287574 5.338183 12.519264 4.809567 32 H 2.093536 2.144024 6.855710 10.843462 1.077154 33 H 3.225135 2.145373 6.092419 12.481209 3.138842 34 H 3.450938 5.364177 1.995170 8.158934 4.689768 35 H 5.073566 5.880972 3.315369 10.917510 6.018238 36 H 7.317934 8.950305 3.339809 7.701480 8.554783 37 H 7.529061 9.441196 4.069133 5.620882 8.761708 38 H 8.758672 10.837777 5.823072 3.479429 9.931116 39 H 7.113879 9.371737 4.865506 3.484928 8.241243 40 H 5.540873 7.723303 2.495559 5.635666 6.799199 41 H 3.976297 4.878658 4.934905 10.782833 4.541111 42 H 6.520406 5.769589 8.253938 14.945239 6.396475 43 H 6.091425 5.237922 7.413483 14.645950 6.122063 44 H 3.279004 3.905813 3.767064 10.645578 4.105402 45 H 2.599792 4.192900 2.687532 8.939280 3.800782 46 H 5.620797 7.057150 2.928828 9.535585 6.701925 47 H 6.657606 7.844539 3.443096 10.479332 7.722729 48 H 5.898804 6.796930 4.135803 11.232158 6.775267 11 12 13 14 15 11 C 0.000000 12 C 2.507166 0.000000 13 C 3.428775 1.547565 0.000000 14 C 4.697932 2.530123 1.561002 0.000000 15 C 5.861864 3.896583 2.549151 1.529011 0.000000 16 C 5.368309 2.891598 2.505335 1.499263 2.477734 17 C 7.059621 4.642809 4.775270 3.903996 4.685484 18 C 6.701333 4.261537 4.243358 3.657515 4.328794 19 C 10.729015 8.843316 8.894515 8.885682 9.193760 20 C 7.539337 5.241591 5.256566 4.914254 5.440693 21 C 8.503606 6.289243 6.503701 6.129124 6.732217 22 C 9.460513 7.365743 7.566227 7.320382 7.834965 23 C 9.560206 7.552871 7.595955 7.511331 7.870748 24 C 8.714089 6.707626 6.562488 6.562979 6.804646 25 C 7.670218 5.508710 5.308927 5.204922 5.503886 26 C 3.274622 2.526942 1.516902 2.515738 3.005707 27 C 3.986432 3.631132 2.524537 3.557026 3.573422 28 C 4.569931 4.767813 3.792909 4.697814 4.577778 29 C 4.598188 5.104471 4.333103 5.071075 5.083687 30 C 3.985963 4.385460 3.832047 4.404095 4.703224 31 C 3.274273 3.084533 2.547438 3.131008 3.707692 32 H 3.120380 4.448607 5.126784 6.639813 7.571112 33 H 1.077356 2.827095 3.681027 4.707060 5.884516 34 H 4.661541 2.620554 1.920117 2.501495 3.035397 35 H 4.647659 2.757701 2.158325 1.090038 2.155043 36 H 7.929038 5.585188 5.825818 4.937392 5.690518 37 H 8.659565 6.449436 6.798025 6.300340 7.019208 38 H 10.274758 8.229349 8.528015 8.252152 8.814278 39 H 9.033175 7.165621 6.900393 7.033042 7.137500 40 H 7.147352 5.020295 4.586446 4.572750 4.724555 41 H 4.480684 3.884816 2.719074 3.784437 3.663654 42 H 5.421529 6.151423 5.412401 6.114782 6.040622 43 H 4.453683 5.044310 4.676125 5.091554 5.453682 44 H 2.650855 1.086822 2.180831 2.667080 4.136702 45 H 3.278118 1.087565 2.157061 2.841160 4.206705 46 H 6.165343 4.168771 2.766973 2.156115 1.088133 47 H 6.755128 4.688678 3.499455 2.165371 1.088581 48 H 5.812248 4.236026 2.803392 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222835 1.367169 0.000000 19 C 7.717083 6.598856 5.685904 0.000000 20 C 3.586091 2.530681 1.466167 4.219824 0.000000 21 C 4.712335 3.018715 2.496325 3.709327 1.398252 22 C 5.963140 4.394681 3.763918 2.447067 2.416751 23 C 6.306028 5.195729 4.258191 1.427720 2.792105 24 C 5.521081 4.934830 3.752697 2.447982 2.416780 25 C 4.140598 3.757452 2.478330 3.711137 1.397661 26 C 3.835242 6.192414 5.727866 10.277354 6.743692 27 C 4.831656 7.194106 6.541543 10.561882 7.379016 28 C 6.074319 8.471406 7.885291 11.906746 8.755036 29 C 6.521301 8.908972 8.511963 12.922800 9.527377 30 C 5.825088 8.127476 7.909769 12.699391 9.051041 31 C 4.495732 6.774628 6.558645 11.440333 7.717164 32 H 7.043089 8.465464 7.693694 10.053704 7.990197 33 H 5.483047 7.204103 7.028733 11.452395 8.019262 34 H 2.498464 4.243893 3.233189 7.104564 3.827132 35 H 2.116813 4.256529 4.325156 9.776912 5.690491 36 H 3.480138 1.076062 2.205823 6.595796 2.931683 37 H 4.821043 2.725006 2.720556 4.572257 2.154459 38 H 6.850540 5.055454 4.635703 2.665088 3.396883 39 H 6.158814 5.871965 4.619208 2.667281 3.396724 40 H 3.755353 4.025086 2.674279 4.583379 2.142896 41 H 4.854457 7.114040 6.284527 9.832544 6.940991 42 H 7.578769 9.968735 9.584195 13.946314 10.596231 43 H 6.468237 8.672348 8.596873 13.568345 9.808875 44 H 3.049300 4.665475 4.602091 9.545834 5.747079 45 H 2.623369 3.921527 3.446821 7.860652 4.308946 46 H 2.745620 4.789296 4.146986 8.477232 5.020527 47 H 2.700053 4.528914 4.396529 9.376463 5.559680 48 H 3.427317 5.715044 5.377684 10.154585 6.478351 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419519 1.397041 0.000000 25 C 2.408010 2.781624 2.405035 1.382451 0.000000 26 C 8.012189 9.055091 9.015268 7.911976 6.700169 27 C 8.711408 9.628428 9.393109 8.173893 7.079447 28 C 10.088290 11.010340 10.757910 9.520401 8.445702 29 C 10.817751 11.836880 11.713372 10.535984 9.383840 30 C 10.270422 11.383236 11.420373 10.341313 9.107813 31 C 8.912947 10.044793 10.136574 9.106842 7.846123 32 H 8.879301 9.442921 9.191041 8.330469 7.694316 33 H 8.969988 10.022677 10.224562 9.403464 8.276931 34 H 5.160737 6.037917 5.861531 4.729855 3.552061 35 H 6.797325 8.060482 8.379223 7.515492 6.143623 36 H 2.914983 4.237332 5.264308 5.280514 4.285793 37 H 1.080935 2.127349 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138126 1.079769 41 H 8.296465 9.101408 8.733036 7.457231 6.460451 42 H 11.892830 12.903422 12.754391 11.557545 10.424644 43 H 10.976475 12.139619 12.262299 11.233672 9.970264 44 H 6.692570 7.867231 8.214300 7.467644 6.220854 45 H 5.283417 6.336361 6.570629 5.817282 4.652554 46 H 6.374895 7.348600 7.216829 6.058087 4.837711 47 H 6.758739 7.900332 8.039829 7.068810 5.767773 48 H 7.786840 8.873832 8.856157 7.736159 6.465980 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176869 5.176491 5.772256 6.334929 6.329228 33 H 3.348070 4.237498 4.660437 4.382047 3.515006 34 H 3.182844 3.590532 4.972469 5.854370 5.615846 35 H 2.706000 3.936621 4.874312 4.943878 4.031679 36 H 7.235663 8.262800 9.533167 9.935396 9.105487 37 H 8.309209 9.146085 10.504734 11.118302 10.448003 38 H 10.029801 10.650154 12.032731 12.826646 12.324530 39 H 8.139341 8.219551 9.518592 10.628911 10.574016 40 H 5.883836 6.142788 7.490310 8.483744 8.304210 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223259 4.252034 45 H 3.444737 4.433507 5.670018 6.125375 5.452864 46 H 3.359490 3.616191 4.721987 5.487678 5.324558 47 H 3.997925 4.616557 5.528316 5.915555 5.449094 48 H 2.664475 3.042591 3.799992 4.217542 3.951584 31 32 33 34 35 31 C 0.000000 32 H 5.774543 0.000000 33 H 2.902218 4.150439 0.000000 34 H 4.417800 5.331270 5.207679 0.000000 35 H 2.797024 7.017850 4.409609 3.507371 0.000000 36 H 7.756323 9.310254 8.046193 5.279218 5.197184 37 H 9.072853 9.301144 9.026135 5.700313 6.817858 38 H 10.971861 10.242456 10.818324 7.063383 8.931858 39 H 9.411387 8.364254 9.786927 4.994586 8.045872 40 H 7.099434 7.196801 7.761672 2.742001 5.591227 41 H 3.357700 5.078584 4.931254 3.150423 4.414838 42 H 3.376613 7.024995 5.155077 6.903200 5.941828 43 H 2.128704 7.013694 3.758998 6.533451 4.522014 44 H 2.962227 5.150014 2.559374 3.528068 2.456505 45 H 4.131973 4.665051 3.718583 2.379853 3.252110 46 H 4.351667 7.432438 6.365626 2.576270 3.053653 47 H 4.501211 8.585665 6.689814 3.866917 2.513064 48 H 3.200022 7.616010 5.752992 3.671857 2.478460 36 37 38 39 40 36 H 0.000000 37 H 2.279485 0.000000 38 H 4.693499 2.452775 0.000000 39 H 6.293860 4.941992 4.287730 0.000000 40 H 4.756017 4.283206 4.941578 2.469165 0.000000 41 H 8.187343 8.843051 10.147160 7.398579 5.472369 42 H 10.990455 12.196716 13.897859 11.612055 9.505228 43 H 9.597239 11.068608 13.046738 11.520558 9.212952 44 H 5.528229 6.684839 8.665970 8.017260 5.815008 45 H 4.820977 5.454460 7.177314 6.353764 4.313765 46 H 5.806226 6.818423 8.372628 6.278697 3.955047 47 H 5.431147 6.955519 8.830813 7.476216 5.102145 48 H 6.719085 8.079681 9.865088 7.988489 5.618460 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182287 6.118872 1.768568 0.000000 46 H 3.380584 6.440122 6.187561 4.648969 4.321499 47 H 4.729873 6.819838 6.074910 4.773851 4.900832 48 H 3.322962 5.107479 4.707070 4.427745 4.771772 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392851 0.0703507 0.0656580 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245010880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7846740106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000003 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3406 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2967 2940. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 0.000001165 -0.000000201 2 9 0.000001235 0.000001531 0.000000518 3 9 0.000000539 0.000000459 0.000000255 4 8 -0.000000089 -0.000000139 -0.000000046 5 7 0.000001502 -0.000000304 0.000000713 6 7 0.000001052 -0.000000829 0.000000714 7 7 0.000002159 -0.000000430 0.000001284 8 7 -0.000000573 0.000000181 -0.000000379 9 7 -0.000002357 -0.000003057 -0.000000990 10 6 0.000001615 -0.000001225 0.000000891 11 6 0.000001824 0.000000002 0.000000971 12 6 0.000000844 0.000000212 0.000000434 13 6 0.000000381 0.000000310 0.000000119 14 6 -0.000000141 0.000000972 -0.000000124 15 6 -0.000000556 0.000001230 -0.000000412 16 6 -0.000000158 0.000000634 -0.000000196 17 6 -0.000000758 0.000000490 -0.000000387 18 6 -0.000000776 0.000000020 -0.000000493 19 6 -0.000002051 -0.000002538 -0.000000876 20 6 -0.000001098 -0.000000699 -0.000000459 21 6 -0.000001229 -0.000000895 -0.000000530 22 6 -0.000001478 -0.000001541 -0.000000684 23 6 -0.000001732 -0.000001939 -0.000000769 24 6 -0.000001581 -0.000001749 -0.000000621 25 6 -0.000001332 -0.000001062 -0.000000666 26 6 0.000000635 0.000000718 0.000000305 27 6 0.000000483 0.000000450 0.000000140 28 6 0.000000764 0.000000645 0.000000401 29 6 0.000001127 0.000001292 0.000000468 30 6 0.000001304 0.000001579 0.000000495 31 6 0.000000986 0.000001274 0.000000523 32 1 0.000001705 -0.000001573 0.000001059 33 1 0.000001925 0.000000515 0.000001006 34 1 -0.000000293 -0.000000263 -0.000000106 35 1 0.000000263 0.000001444 -0.000000001 36 1 -0.000000741 0.000000551 -0.000000447 37 1 -0.000001011 -0.000000604 -0.000000506 38 1 -0.000001589 -0.000001677 -0.000000701 39 1 -0.000001831 -0.000002013 -0.000000799 40 1 -0.000001262 -0.000000912 -0.000000605 41 1 0.000000101 0.000000022 0.000000035 42 1 0.000001331 0.000001476 0.000000568 43 1 0.000001654 0.000001963 0.000000708 44 1 0.000001008 0.000000645 0.000000504 45 1 0.000000591 -0.000000116 0.000000357 46 1 -0.000000867 0.000000752 -0.000000529 47 1 -0.000000849 0.000001583 -0.000000598 48 1 -0.000000413 0.000001446 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003057 RMS 0.000001037 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 0.000000039 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.59D-11 DEPred=-6.82D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.59906228D-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= 1.67554889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 -0.00000 0.00000 -0.00000 -0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 -0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94987 R22 2.86653 0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 -0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -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 0.000347 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.782087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900810 8.090820 6.694002 2 9 0 -1.723564 11.016856 3.033714 3 9 0 2.311073 9.211224 -0.086317 4 8 0 1.182464 8.320937 4.470122 5 7 0 1.081545 11.278809 4.989412 6 7 0 2.355170 11.067777 5.378230 7 7 0 2.183470 13.004694 4.225265 8 7 0 -0.474357 7.323295 6.509527 9 7 0 3.564432 4.011056 12.041795 10 6 0 2.971863 12.129500 4.897502 11 6 0 1.001237 12.430682 4.301027 12 6 0 0.044788 10.309810 5.235369 13 6 0 0.064244 9.133166 4.230338 14 6 0 -1.252297 8.309446 4.388234 15 6 0 -1.246148 7.079336 3.480123 16 6 0 -1.420548 7.885668 5.816483 17 6 0 -2.169519 7.368982 8.064566 18 6 0 -0.874063 7.026969 7.792587 19 6 0 2.813727 4.524100 11.323220 20 6 0 0.071477 6.388579 8.713489 21 6 0 -0.191077 6.311946 10.084730 22 6 0 0.701812 5.700181 10.942720 23 6 0 1.886974 5.155144 10.439311 24 6 0 2.163003 5.231929 9.071965 25 6 0 1.260688 5.843363 8.221584 26 6 0 0.183183 9.635528 2.803987 27 6 0 1.216687 9.193189 1.984996 28 6 0 1.305858 9.653688 0.684410 29 6 0 0.399076 10.549155 0.148838 30 6 0 -0.633363 11.001712 0.958265 31 6 0 -0.719152 10.539127 2.255748 32 1 0 4.028223 12.281018 5.043813 33 1 0 0.073649 12.798910 3.895214 34 1 0 1.028590 7.882508 5.322460 35 1 0 -2.084133 8.959732 4.117384 36 1 0 -2.727632 7.220831 8.972570 37 1 0 -1.093685 6.747405 10.489816 38 1 0 0.493871 5.647040 12.001424 39 1 0 3.079502 4.811020 8.684768 40 1 0 1.467177 5.898166 7.163160 41 1 0 1.944548 8.498193 2.371674 42 1 0 0.505966 10.884654 -0.871745 43 1 0 -1.366767 11.708217 0.598883 44 1 0 -0.910039 10.827564 5.197712 45 1 0 0.190148 9.913107 6.237514 46 1 0 -0.388037 6.452609 3.714410 47 1 0 -2.155330 6.497333 3.620374 48 1 0 -1.183282 7.378040 2.435282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831698 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655289 4.216188 4.777814 0.000000 5 N 5.378481 3.429579 5.616909 3.004805 0.000000 6 N 6.182140 4.704829 5.771482 3.121703 1.348271 7 N 7.489374 4.542709 5.744252 4.795785 2.185598 8 N 2.551627 5.223427 7.404597 2.810608 4.514164 9 N 9.329668 12.577347 13.255329 9.032113 10.426939 10 C 7.350281 5.172882 5.813040 4.229628 2.074951 11 C 6.307670 3.321073 5.597264 4.117213 1.344296 12 C 3.965864 2.911059 5.887553 2.415683 1.440250 13 C 3.993453 2.859450 4.867016 1.402722 2.492966 14 C 2.842878 3.063802 5.790718 2.436164 3.824310 15 C 3.753668 3.991399 5.469759 2.901694 5.033059 16 C 1.733004 4.199995 7.108104 2.962738 4.296269 17 C 1.712975 6.230196 9.481901 5.006199 5.942452 18 C 2.538971 6.267993 8.774577 4.116118 5.455304 19 C 8.173561 11.465549 12.345012 8.002621 9.420386 20 C 3.976234 7.543405 9.508927 4.793168 6.229232 21 C 4.690851 8.614030 10.868153 6.119353 7.228524 22 C 6.061819 9.833711 11.685752 6.999565 8.167446 23 C 6.750438 10.111306 11.288068 6.793364 8.237074 24 C 6.282529 9.221239 9.986533 5.628533 7.375741 25 C 4.970175 7.911054 9.025907 4.496438 6.326381 26 C 5.198976 2.365698 3.614112 2.345787 2.878109 27 C 6.351672 3.615334 2.342722 2.633979 3.659862 28 C 7.500255 4.068766 1.341734 4.015355 4.606992 29 C 7.731225 3.612043 2.345440 4.924647 4.942602 30 C 6.820065 2.344410 3.600930 4.776706 4.389515 31 C 5.518327 1.357313 4.053500 3.666055 3.355974 32 H 8.263920 6.222672 6.220166 4.910164 3.112923 33 H 6.232714 2.673550 5.807766 4.648896 2.126930 34 H 4.167098 4.757820 5.715341 0.970761 3.413003 35 H 2.839177 2.352894 6.087051 3.347109 4.019960 36 H 2.445146 7.119548 10.555266 6.063919 6.844162 37 H 4.413464 8.615011 11.380569 6.625222 7.451154 38 H 6.757562 10.685119 12.732600 8.021495 9.012796 39 H 7.105235 9.670380 9.842977 5.803577 7.712314 40 H 4.909904 7.309866 8.015200 3.633639 5.815945 41 H 6.505841 4.498556 2.585435 2.239571 3.915247 42 H 8.755122 4.498988 2.583734 5.963711 5.902526 43 H 7.251850 2.556108 4.497887 5.740971 5.045332 44 H 3.700246 2.319600 6.396021 3.345315 2.052662 45 H 3.617061 3.891644 6.706848 2.577474 2.053653 46 H 4.227971 4.804095 5.416703 2.555038 5.203605 47 H 3.541487 4.577847 6.407302 3.897239 5.934150 48 H 4.647005 3.727064 4.682899 3.259813 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827754 6.675343 0.000000 9 N 9.780732 11.995446 7.608464 0.000000 10 C 1.318584 1.356256 6.129818 10.830567 0.000000 11 C 2.202501 1.316399 5.756757 11.720902 2.080831 12 C 2.435731 3.585620 3.288201 9.919154 3.463119 13 C 3.210719 4.413601 2.959802 9.975278 4.228164 14 C 4.647827 5.820344 2.465273 10.012693 5.718015 15 C 5.699119 6.886754 3.135677 10.288744 6.730879 16 C 4.957210 6.459517 1.300712 8.866631 6.176399 17 C 6.431975 8.090118 2.300827 7.744172 7.689384 18 C 5.708345 7.603125 1.376160 6.844832 7.014877 19 C 8.852847 11.076943 6.466733 1.158931 9.957759 20 C 6.183373 8.269078 2.455417 5.378752 7.478781 21 C 7.159082 9.206774 3.726278 4.819548 8.411626 22 C 7.906215 10.033715 4.865293 3.500814 9.112296 23 C 7.796985 10.015873 5.071485 2.586650 8.973866 24 C 6.909250 9.160066 4.230315 3.503487 8.102893 25 C 6.047896 8.252681 2.851616 4.822717 7.313901 26 C 3.659998 4.168028 4.416991 11.331576 4.287124 27 C 4.040329 4.525599 5.179529 11.554462 4.492801 28 C 5.013247 4.953494 6.521648 12.881407 5.162883 29 C 5.607300 5.082420 7.185223 13.935876 5.627303 30 C 5.335895 4.756025 6.661272 13.759919 5.457760 31 C 4.413708 4.287568 5.338177 12.519245 4.809547 32 H 2.093536 2.144024 6.855696 10.843391 1.077154 33 H 3.225135 2.145374 6.092397 12.481134 3.138843 34 H 3.450922 5.364175 1.995169 8.158927 4.689759 35 H 5.073559 5.880970 3.315367 10.917507 6.018232 36 H 7.318001 8.950357 3.339809 7.701485 8.554849 37 H 7.529178 9.441293 4.069141 5.620880 8.761826 38 H 8.758740 10.837826 5.823076 3.479428 9.931185 39 H 7.113709 9.371570 4.865502 3.484929 8.241063 40 H 5.540703 7.723150 2.495553 5.635666 6.799030 41 H 3.976274 4.878672 4.934908 10.782840 4.541099 42 H 6.520374 5.769584 8.253938 14.945236 6.396444 43 H 6.091399 5.237909 7.413478 14.645929 6.122035 44 H 3.279006 3.905810 3.767039 10.645522 4.105402 45 H 2.599799 4.192898 2.687506 8.939221 3.800785 46 H 5.620788 7.057155 2.928861 9.535645 6.701919 47 H 6.657599 7.844542 3.443122 10.479388 7.722724 48 H 5.898792 6.796933 4.135825 11.232206 6.775259 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428784 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861870 3.896584 2.549150 1.529011 0.000000 16 C 5.368314 2.891603 2.505337 1.499263 2.477734 17 C 7.059654 4.642842 4.775285 3.903996 4.685470 18 C 6.701333 4.261538 4.243360 3.657517 4.328804 19 C 10.728949 8.843269 8.894500 8.885687 9.193802 20 C 7.539315 5.241572 5.256562 4.914258 5.440717 21 C 8.503632 6.289265 6.503720 6.129132 6.732228 22 C 9.460517 7.365747 7.566238 7.320389 7.834984 23 C 9.560152 7.552830 7.595943 7.511336 7.870786 24 C 8.713988 6.707546 6.562453 6.562981 6.804698 25 C 7.670127 5.508633 5.308891 5.204923 5.503936 26 C 3.274634 2.526940 1.516902 2.515738 3.005705 27 C 3.986449 3.631131 2.524537 3.557026 3.573420 28 C 4.569946 4.767811 3.792909 4.697815 4.577776 29 C 4.598197 5.104469 4.333103 5.071076 5.083686 30 C 3.985967 4.385457 3.832047 4.404096 4.703223 31 C 3.274277 3.084531 2.547438 3.131008 3.707690 32 H 3.120380 4.448607 5.126777 6.639808 7.571103 33 H 1.077356 2.827095 3.681043 4.707067 5.884529 34 H 4.661540 2.620543 1.920115 2.501500 3.035412 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929080 5.585228 5.825835 4.937391 5.690500 37 H 8.659644 6.449501 6.798067 6.300351 7.019203 38 H 10.274790 8.229374 8.528038 8.252161 8.814290 39 H 9.033029 7.165510 6.900338 7.033041 7.137565 40 H 7.147214 5.020177 4.586381 4.572748 4.724623 41 H 4.480704 3.884816 2.719075 3.784436 3.663653 42 H 5.421538 6.151421 5.412401 6.114783 6.040621 43 H 4.453681 5.044307 4.676126 5.091555 5.453681 44 H 2.650850 1.086822 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157062 2.841164 4.206710 46 H 6.165351 4.168771 2.766970 2.156115 1.088133 47 H 6.755134 4.688679 3.499454 2.165371 1.088582 48 H 5.812256 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709327 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757458 2.478331 3.711137 1.397661 26 C 3.835244 6.192425 5.727869 10.277344 6.743691 27 C 4.831657 7.194115 6.541549 10.561882 7.379021 28 C 6.074320 8.471413 7.885297 11.906747 8.755041 29 C 6.521303 8.908980 8.511967 12.922796 9.527379 30 C 5.825090 8.127485 7.909772 12.699377 9.051038 31 C 4.495735 6.774640 6.558646 11.440316 7.717159 32 H 7.043098 8.465521 7.693712 10.053643 7.990194 33 H 5.483051 7.204125 7.028725 11.452327 8.019234 34 H 2.498469 4.243908 3.233197 7.104557 3.827135 35 H 2.116813 4.256527 4.325155 9.776909 5.690488 36 H 3.480138 1.076062 2.205824 6.595800 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114048 6.284534 9.832551 6.941000 42 H 7.578771 9.968743 9.584199 13.946311 10.596234 43 H 6.468240 8.672358 8.596873 13.568327 9.808870 44 H 3.049303 4.665504 4.602086 9.545781 5.747055 45 H 2.623379 3.921571 3.446823 7.860596 4.308924 46 H 2.745624 4.789288 4.147004 8.477290 5.020562 47 H 2.700050 4.528887 4.396535 9.376514 5.559704 48 H 3.427317 5.715031 5.377693 10.154629 6.478374 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055104 9.015260 7.911947 6.700140 27 C 8.711432 9.628449 9.393111 8.173874 7.079427 28 C 10.088314 11.010360 10.757913 9.520385 8.445686 29 C 10.817771 11.836896 11.713370 10.535963 9.383820 30 C 10.270437 11.383245 11.420363 10.341285 9.107787 31 C 8.912961 10.044801 10.136561 9.106809 7.846092 32 H 8.879367 9.442962 9.190997 8.330349 7.694210 33 H 8.969999 10.022669 10.224505 9.403369 8.276845 34 H 5.160762 6.037935 5.861527 4.729825 3.552027 35 H 6.797326 8.060483 8.379221 7.515487 6.143618 36 H 2.914975 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296493 9.101434 8.733044 7.457218 6.460435 42 H 11.892850 12.903438 12.754390 11.557527 10.424627 43 H 10.976488 12.139625 12.262285 11.233642 9.970236 44 H 6.692582 7.867226 8.214255 7.467567 6.220781 45 H 5.283442 6.336364 6.570580 5.817190 4.652462 46 H 6.374916 7.348632 7.216882 6.058156 4.837778 47 H 6.758739 7.900346 8.039875 7.068881 5.767840 48 H 7.786853 8.873854 8.856196 7.736211 6.466027 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176849 5.176464 5.772220 6.334891 6.329195 33 H 3.348098 4.237534 4.660475 4.382081 3.515033 34 H 3.182845 3.590534 4.972471 5.854371 5.615846 35 H 2.706000 3.936622 4.874314 4.943880 4.031681 36 H 7.235676 8.262810 9.533175 9.935405 9.105498 37 H 8.309248 9.146127 10.504774 11.118339 10.448037 38 H 10.029826 10.650186 12.032762 12.826672 12.324550 39 H 8.139294 8.219515 9.518559 10.628874 10.573971 40 H 5.883783 6.142744 7.490272 8.483705 8.304166 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185175 5.163147 5.223258 4.252034 45 H 3.444736 4.433506 5.670016 6.125373 5.452862 46 H 3.359484 3.616184 4.721979 5.487671 5.324552 47 H 3.997924 4.616557 5.528317 5.915557 5.449095 48 H 2.664474 3.042593 3.799994 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774518 0.000000 33 H 2.902241 4.150439 0.000000 34 H 4.417799 5.331260 5.207682 0.000000 35 H 2.797025 7.017843 4.409611 3.507374 0.000000 36 H 7.756337 9.310327 8.046221 5.279235 5.197181 37 H 9.072888 9.301277 9.026192 5.700357 6.817863 38 H 10.971879 10.242542 10.818339 7.063412 8.931859 39 H 9.411337 8.364059 9.786795 4.994536 8.045864 40 H 7.099383 7.196623 7.761550 2.741924 5.591220 41 H 3.357700 5.078562 4.931289 3.150426 4.414838 42 H 3.376614 7.024952 5.155111 6.903202 5.941831 43 H 2.128704 7.013660 3.759017 6.533451 4.522017 44 H 2.962227 5.150014 2.559365 3.528059 2.456502 45 H 4.131972 4.665056 3.718575 2.379841 3.252112 46 H 4.351661 7.432430 6.365640 2.576290 3.053653 47 H 4.501212 8.585658 6.689825 3.866931 2.513065 48 H 3.200019 7.615997 5.753009 3.671875 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187352 8.843096 10.147197 7.398548 5.472327 42 H 10.990463 12.196753 13.897886 11.612022 9.505193 43 H 9.597250 11.068640 13.046754 11.520511 9.212908 44 H 5.528265 6.684892 8.665984 8.017156 5.814904 45 H 4.821028 5.454536 7.177341 6.353637 4.313627 46 H 5.806214 6.818429 8.372652 6.278781 3.955137 47 H 5.431112 6.955491 8.830813 7.476309 5.102244 48 H 6.719067 8.079681 9.865103 7.988553 5.618522 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232708 4.704613 0.000000 45 H 4.474888 7.182285 6.118870 1.768567 0.000000 46 H 3.380577 6.440115 6.187555 4.648968 4.321504 47 H 4.729872 6.819840 6.074912 4.773850 4.900837 48 H 3.322967 5.107478 4.707066 4.427742 4.771776 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392846 0.0703511 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247122437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848851701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000011 -0.000025 0.000028 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3333 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3535 3344. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 0.000001169 -0.000000248 2 9 0.000001222 0.000001534 0.000000542 3 9 0.000000484 0.000000469 0.000000277 4 8 0.000000037 -0.000000144 0.000000046 5 7 0.000001051 -0.000000249 0.000000826 6 7 0.000001253 -0.000000952 0.000000556 7 7 0.000002190 -0.000000711 0.000001003 8 7 -0.000000581 0.000000032 -0.000000309 9 7 -0.000002361 -0.000003030 -0.000001021 10 6 0.000001642 -0.000000791 0.000001168 11 6 0.000001791 -0.000000078 0.000001010 12 6 0.000000869 0.000000224 0.000000402 13 6 0.000000211 0.000000496 0.000000200 14 6 0.000000101 0.000001006 -0.000000131 15 6 -0.000000618 0.000001174 -0.000000400 16 6 -0.000000468 0.000000779 -0.000000158 17 6 -0.000000575 0.000000568 -0.000000379 18 6 -0.000000768 -0.000000040 -0.000000452 19 6 -0.000001921 -0.000002724 -0.000000717 20 6 -0.000001118 -0.000000664 -0.000000522 21 6 -0.000001185 -0.000000882 -0.000000579 22 6 -0.000001639 -0.000001419 -0.000000688 23 6 -0.000001744 -0.000001886 -0.000000747 24 6 -0.000001714 -0.000001653 -0.000000904 25 6 -0.000001304 -0.000001139 -0.000000631 26 6 0.000000681 0.000000641 0.000000216 27 6 0.000000449 0.000000409 0.000000250 28 6 0.000000708 0.000000785 0.000000188 29 6 0.000001187 0.000001222 0.000000517 30 6 0.000001313 0.000001516 0.000000613 31 6 0.000001012 0.000001340 0.000000368 32 1 0.000001748 -0.000001593 0.000001075 33 1 0.000002043 0.000000533 0.000001028 34 1 -0.000000296 -0.000000305 -0.000000176 35 1 0.000000222 0.000001428 0.000000005 36 1 -0.000000725 0.000000507 -0.000000442 37 1 -0.000001014 -0.000000561 -0.000000486 38 1 -0.000001569 -0.000001677 -0.000000656 39 1 -0.000001779 -0.000002068 -0.000000791 40 1 -0.000001268 -0.000000945 -0.000000577 41 1 0.000000111 0.000000038 0.000000098 42 1 0.000001343 0.000001461 0.000000595 43 1 0.000001639 0.000001965 0.000000711 44 1 0.000001070 0.000000632 0.000000513 45 1 0.000000609 -0.000000165 0.000000312 46 1 -0.000000868 0.000000758 -0.000000544 47 1 -0.000000842 0.000001582 -0.000000595 48 1 -0.000000368 0.000001405 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003030 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000041 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.96D-11 DEPred=-2.78D-11 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.07196169D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54925 0.45075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 -0.00000 0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 -0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 0.00000 -0.00000 0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 0.00000 0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 0.00000 -0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 0.00000 2.03346 R31 2.77065 -0.00000 -0.00000 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3.14074 D97 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D98 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D99 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D100 0.00538 0.00000 -0.00000 0.00000 -0.00000 0.00538 D101 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13392 D102 -0.01349 -0.00000 -0.00000 -0.00000 -0.00000 -0.01349 D103 -0.00321 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D104 3.13257 -0.00000 -0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 0.00000 0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 0.00000 0.00000 -3.13423 D107 -3.11572 0.00000 0.00000 -0.00000 0.00000 -3.11572 D108 0.00280 0.00000 0.00000 -0.00000 -0.00000 0.00280 D109 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D111 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 -0.00000 -0.00000 -0.00000 -3.13829 D114 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D115 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00517 D116 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D118 3.13188 -0.00000 0.00000 0.00000 0.00000 3.13188 D119 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D120 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D121 3.12036 -0.00000 -0.00000 0.00000 -0.00000 3.12036 D122 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 -0.00000 0.00000 -0.00000 -0.01710 D124 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.495521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900797 8.090849 6.694013 2 9 0 -1.723573 11.016845 3.033701 3 9 0 2.311088 9.211227 -0.086307 4 8 0 1.182469 8.320954 4.470133 5 7 0 1.081529 11.278824 4.989413 6 7 0 2.355151 11.067805 5.378250 7 7 0 2.183454 13.004707 4.225259 8 7 0 -0.474355 7.323291 6.509527 9 7 0 3.564420 4.011012 12.041779 10 6 0 2.971843 12.129527 4.897518 11 6 0 1.001223 12.430688 4.301013 12 6 0 0.044776 10.309821 5.235367 13 6 0 0.064244 9.133173 4.230340 14 6 0 -1.252292 8.309445 4.388235 15 6 0 -1.246129 7.079330 3.480130 16 6 0 -1.420544 7.885672 5.816485 17 6 0 -2.169506 7.369008 8.064576 18 6 0 -0.874057 7.026977 7.792591 19 6 0 2.813719 4.524065 11.323208 20 6 0 0.071480 6.388578 8.713488 21 6 0 -0.191057 6.311971 10.084734 22 6 0 0.701828 5.700195 10.942721 23 6 0 1.886969 5.155121 10.439303 24 6 0 2.162982 5.231881 9.071952 25 6 0 1.260671 5.843326 8.221575 26 6 0 0.183185 9.635529 2.803987 27 6 0 1.216694 9.193194 1.985002 28 6 0 1.305867 9.653688 0.684414 29 6 0 0.399080 10.549145 0.148834 30 6 0 -0.633365 11.001698 0.958256 31 6 0 -0.719156 10.539119 2.255741 32 1 0 4.028200 12.281054 5.043841 33 1 0 0.073638 12.798906 3.895184 34 1 0 1.028593 7.882519 5.322467 35 1 0 -2.084132 8.959722 4.117378 36 1 0 -2.727615 7.220868 8.972584 37 1 0 -1.093648 6.747460 10.489826 38 1 0 0.493900 5.647075 12.001428 39 1 0 3.079465 4.810943 8.684748 40 1 0 1.467147 5.898109 7.163148 41 1 0 1.944560 8.498205 2.371686 42 1 0 0.505971 10.884640 -0.871750 43 1 0 -1.366774 11.708197 0.598868 44 1 0 -0.910054 10.827569 5.197703 45 1 0 0.190132 9.913122 6.237514 46 1 0 -0.388015 6.452609 3.714425 47 1 0 -2.155308 6.497321 3.620380 48 1 0 -1.183259 7.378027 2.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831687 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655283 4.216188 4.777814 0.000000 5 N 5.378455 3.429583 5.616913 3.004803 0.000000 6 N 6.182111 4.704837 5.771500 3.121706 1.348271 7 N 7.489350 4.542715 5.744248 4.795777 2.185598 8 N 2.551627 5.223433 7.404595 2.810610 4.514174 9 N 9.329668 12.577362 13.255322 9.032116 10.426970 10 C 7.350253 5.172891 5.813054 4.229627 2.074951 11 C 6.307647 3.321076 5.597255 4.117204 1.344296 12 C 3.965840 2.911060 5.887554 2.415682 1.440250 13 C 3.993444 2.859450 4.867016 1.402722 2.492966 14 C 2.842880 3.063802 5.790718 2.436165 3.824311 15 C 3.753683 3.991400 5.469758 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962737 4.296266 17 C 1.712975 6.230190 9.481898 5.006193 5.942434 18 C 2.538971 6.267995 8.774573 4.116115 5.455303 19 C 8.173560 11.465563 12.345006 8.002624 9.420415 20 C 3.976234 7.543411 9.508922 4.793166 6.229241 21 C 4.690851 8.614030 10.868141 6.119341 7.228513 22 C 6.061819 9.833714 11.685741 6.999557 8.167445 23 C 6.750437 10.111318 11.288062 6.793365 8.237097 24 C 6.282528 9.221258 9.986533 5.628545 7.375784 25 C 4.970174 7.911071 9.025909 4.496451 6.326421 26 C 5.198969 2.365698 3.614112 2.345787 2.878112 27 C 6.351668 3.615334 2.342722 2.633979 3.659864 28 C 7.500252 4.068766 1.341734 4.015355 4.606997 29 C 7.731220 3.612043 2.345440 4.924647 4.942608 30 C 6.820059 2.344409 3.600930 4.776706 4.389521 31 C 5.518319 1.357313 4.053500 3.666056 3.355979 32 H 8.263890 6.222682 6.220188 4.910164 3.112923 33 H 6.232697 2.673548 5.807744 4.648884 2.126930 34 H 4.167090 4.757821 5.715339 0.970761 3.413007 35 H 2.839178 2.352894 6.087050 3.347110 4.019961 36 H 2.445147 7.119542 10.555262 6.063911 6.844139 37 H 4.413466 8.615002 11.380552 6.625202 7.451121 38 H 6.757563 10.685118 12.732584 8.021482 9.012784 39 H 7.105234 9.670405 9.842983 5.803598 7.712376 40 H 4.909901 7.309889 8.015209 3.633669 5.816005 41 H 6.505838 4.498556 2.585435 2.239571 3.915247 42 H 8.755119 4.498988 2.583733 5.963711 5.902532 43 H 7.251843 2.556107 4.497887 5.740971 5.045338 44 H 3.700222 2.319600 6.396021 3.345315 2.052662 45 H 3.617031 3.891644 6.706849 2.577473 2.053653 46 H 4.227983 4.804097 5.416705 2.555040 5.203605 47 H 3.541512 4.577847 6.407301 3.897240 5.934151 48 H 4.647019 3.727067 4.682897 3.259812 5.183535 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827761 6.675352 0.000000 9 N 9.780761 11.995483 7.608463 0.000000 10 C 1.318584 1.356256 6.129825 10.830600 0.000000 11 C 2.202501 1.316399 5.756767 11.720937 2.080831 12 C 2.435731 3.585620 3.288213 9.919180 3.463119 13 C 3.210724 4.413598 2.959807 9.975287 4.228166 14 C 4.647830 5.820343 2.465271 10.012690 5.718016 15 C 5.699124 6.886752 3.135665 10.288721 6.730882 16 C 4.957206 6.459513 1.300712 8.866631 6.176395 17 C 6.431949 8.090100 2.300827 7.744171 7.689360 18 C 5.708338 7.603123 1.376160 6.844832 7.014870 19 C 8.852872 11.076976 6.466732 1.158931 9.957788 20 C 6.183376 8.269087 2.455417 5.378752 7.478785 21 C 7.159059 9.206762 3.726276 4.819549 8.411605 22 C 7.906204 10.033713 4.865291 3.500815 9.112286 23 C 7.797005 10.015899 5.071484 2.586650 8.973888 24 C 6.909297 9.160114 4.230315 3.503487 8.102943 25 C 6.047939 8.252724 2.851617 4.822717 7.313944 26 C 3.660010 4.168027 4.416993 11.331582 4.287133 27 C 4.040344 4.525594 5.179528 11.554462 4.492810 28 C 5.013264 4.953491 6.521647 12.881405 5.162897 29 C 5.607317 5.082422 7.185223 13.935878 5.627319 30 C 5.335910 4.756030 6.661274 13.759927 5.457775 31 C 4.413721 4.287571 5.338180 12.519255 4.809558 32 H 2.093536 2.144024 6.855702 10.843422 1.077154 33 H 3.225135 2.145373 6.092409 12.481172 3.138843 34 H 3.450929 5.364175 1.995169 8.158930 4.689763 35 H 5.073563 5.880971 3.315368 10.917509 6.018235 36 H 7.317969 8.950334 3.339809 7.701483 8.554818 37 H 7.529131 9.441257 4.069138 5.620881 8.761779 38 H 8.758714 10.837811 5.823075 3.479429 9.931159 39 H 7.113781 9.371641 4.865503 3.484928 8.241138 40 H 5.540773 7.723213 2.495555 5.635666 6.799099 41 H 3.976286 4.878664 4.934906 10.782836 4.541105 42 H 6.520392 5.769587 8.253938 14.945237 6.396462 43 H 6.091413 5.237916 7.413481 14.645939 6.122051 44 H 3.279005 3.905812 3.767052 10.645550 4.105402 45 H 2.599795 4.192899 2.687519 8.939251 3.800784 46 H 5.620792 7.057152 2.928845 9.535615 6.701921 47 H 6.657603 7.844540 3.443109 10.479360 7.722726 48 H 5.898798 6.796931 4.135814 11.232182 6.775263 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428779 1.547565 0.000000 14 C 4.697934 2.530123 1.561002 0.000000 15 C 5.861866 3.896584 2.549150 1.529011 0.000000 16 C 5.368312 2.891601 2.505336 1.499263 2.477733 17 C 7.059641 4.642828 4.775278 3.903996 4.685476 18 C 6.701334 4.261539 4.243360 3.657516 4.328798 19 C 10.728982 8.843293 8.894507 8.885684 9.193781 20 C 7.539327 5.241583 5.256565 4.914256 5.440705 21 C 8.503626 6.289259 6.503713 6.129129 6.732222 22 C 9.460521 7.365749 7.566235 7.320386 7.834974 23 C 9.560179 7.552851 7.595949 7.511334 7.870767 24 C 8.714033 6.707582 6.562468 6.562979 6.804673 25 C 7.670166 5.508667 5.308906 5.204922 5.503912 26 C 3.274627 2.526941 1.516902 2.515737 3.005706 27 C 3.986440 3.631132 2.524537 3.557026 3.573420 28 C 4.569938 4.767812 3.792909 4.697814 4.577777 29 C 4.598192 5.104470 4.333103 5.071075 5.083686 30 C 3.985965 4.385459 3.832047 4.404096 4.703223 31 C 3.274275 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126781 6.639811 7.571108 33 H 1.077356 2.827095 3.681034 4.707064 5.884522 34 H 4.661540 2.620549 1.920116 2.501497 3.035404 35 H 4.647659 2.757700 2.158324 1.090038 2.155043 36 H 7.929062 5.585210 5.825827 4.937391 5.690508 37 H 8.659617 6.449478 6.798051 6.300347 7.019204 38 H 10.274783 8.229368 8.528030 8.252158 8.814282 39 H 9.033091 7.165559 6.900361 7.033040 7.137534 40 H 7.147271 5.020227 4.586408 4.572748 4.724592 41 H 4.480693 3.884816 2.719074 3.784436 3.663653 42 H 5.421533 6.151422 5.412401 6.114782 6.040621 43 H 4.453682 5.044309 4.676126 5.091555 5.453681 44 H 2.650853 1.086822 2.180831 2.667080 4.136702 45 H 3.278116 1.087565 2.157061 2.841161 4.206708 46 H 6.165346 4.168771 2.766971 2.156115 1.088133 47 H 6.755131 4.688679 3.499454 2.165371 1.088582 48 H 5.812252 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717083 6.598857 5.685905 0.000000 20 C 3.586091 2.530682 1.466167 4.219825 0.000000 21 C 4.712337 3.018712 2.496326 3.709327 1.398252 22 C 5.963142 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427720 2.792106 24 C 5.521080 4.934833 3.752698 2.447982 2.416780 25 C 4.140597 3.757456 2.478330 3.711137 1.397661 26 C 3.835243 6.192420 5.727868 10.277349 6.743691 27 C 4.831656 7.194111 6.541546 10.561882 7.379019 28 C 6.074319 8.471409 7.885294 11.906746 8.755038 29 C 6.521302 8.908977 8.511965 12.922798 9.527378 30 C 5.825089 8.127482 7.909771 12.699384 9.051040 31 C 4.495734 6.774635 6.558646 11.440325 7.717162 32 H 7.043093 8.465494 7.693703 10.053670 7.990195 33 H 5.483050 7.204118 7.028731 11.452361 8.019250 34 H 2.498466 4.243900 3.233193 7.104561 3.827133 35 H 2.116813 4.256528 4.325156 9.776910 5.690490 36 H 3.480138 1.076062 2.205823 6.595799 2.931684 37 H 4.821048 2.725001 2.720557 4.572256 2.154459 38 H 6.850542 5.055452 4.635704 2.665088 3.396883 39 H 6.158813 5.871968 4.619209 2.667282 3.396724 40 H 3.755351 4.025092 2.674281 4.583378 2.142896 41 H 4.854457 7.114044 6.284530 9.832547 6.940995 42 H 7.578770 9.968739 9.584197 13.946312 10.596233 43 H 6.468239 8.672355 8.596874 13.568336 9.808873 44 H 3.049303 4.665493 4.602091 9.545808 5.747069 45 H 2.623374 3.921551 3.446824 7.860625 4.308937 46 H 2.745622 4.789291 4.146995 8.477261 5.020544 47 H 2.700051 4.528899 4.396531 9.376488 5.559691 48 H 3.427317 5.715037 5.377688 10.154607 6.478362 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780976 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012201 9.055100 9.015264 7.911959 6.700152 27 C 8.711422 9.628440 9.393109 8.173880 7.079434 28 C 10.088304 11.010352 10.757911 9.520390 8.445691 29 C 10.817764 11.836890 11.713371 10.535971 9.383827 30 C 10.270433 11.383243 11.420368 10.341297 9.107798 31 C 8.912957 10.044800 10.136568 9.106823 7.846105 32 H 8.879340 9.442946 9.191017 8.330399 7.694254 33 H 8.970001 10.022679 10.224534 9.403412 8.276883 34 H 5.160751 6.037928 5.861529 4.729837 3.552041 35 H 6.797327 8.060483 8.379222 7.515489 6.143620 36 H 2.914978 4.237330 5.264311 5.280520 4.285798 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861265 3.397407 2.149178 1.080304 2.142045 40 H 3.384759 3.861355 3.385480 2.138125 1.079769 41 H 8.296480 9.101422 8.733039 7.457221 6.460440 42 H 11.892842 12.903432 12.754390 11.557533 10.424633 43 H 10.976485 12.139625 12.262292 11.233655 9.970248 44 H 6.692582 7.867233 8.214279 7.467602 6.220814 45 H 5.283436 6.336367 6.570605 5.817232 4.652503 46 H 6.374904 7.348615 7.216856 6.058123 4.837746 47 H 6.758736 7.900337 8.039852 7.068848 5.767809 48 H 7.786845 8.873843 8.856177 7.736186 6.466004 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377550 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176860 5.176479 5.772240 6.334912 6.329213 33 H 3.348083 4.237514 4.660454 4.382062 3.515018 34 H 3.182844 3.590533 4.972470 5.854371 5.615846 35 H 2.706000 3.936622 4.874313 4.943880 4.031680 36 H 7.235671 8.262805 9.533171 9.935402 9.105494 37 H 8.309233 9.146110 10.504758 11.118325 10.448025 38 H 10.029817 10.650173 12.032749 12.826662 12.324544 39 H 8.139313 8.219528 9.518570 10.628888 10.573989 40 H 5.883804 6.142760 7.490285 8.483719 8.304183 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400129 3.862760 3.372141 2.159669 1.079902 44 H 2.888945 4.185175 5.163147 5.223258 4.252034 45 H 3.444737 4.433507 5.670017 6.125374 5.452863 46 H 3.359486 3.616187 4.721982 5.487674 5.324554 47 H 3.997924 4.616556 5.528316 5.915556 5.449095 48 H 2.664474 3.042592 3.799992 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774532 0.000000 33 H 2.902228 4.150439 0.000000 34 H 4.417800 5.331264 5.207680 0.000000 35 H 2.797025 7.017847 4.409611 3.507372 0.000000 36 H 7.756331 9.310292 8.046211 5.279226 5.197182 37 H 9.072876 9.301222 9.026176 5.700339 6.817863 38 H 10.971874 10.242508 10.818341 7.063401 8.931860 39 H 9.411358 8.364141 9.786852 4.994556 8.045867 40 H 7.099403 7.196696 7.761601 2.741955 5.591222 41 H 3.357700 5.078574 4.931269 3.150424 4.414838 42 H 3.376614 7.024976 5.155093 6.903201 5.941830 43 H 2.128704 7.013679 3.759007 6.533451 4.522016 44 H 2.962227 5.150014 2.559370 3.528064 2.456504 45 H 4.131972 4.665053 3.718579 2.379847 3.252110 46 H 4.351664 7.432433 6.365632 2.576280 3.053653 47 H 4.501211 8.585661 6.689820 3.866924 2.513065 48 H 3.200020 7.616004 5.752999 3.671866 2.478459 36 37 38 39 40 36 H 0.000000 37 H 2.279471 0.000000 38 H 4.693494 2.452774 0.000000 39 H 6.293868 4.941991 4.287730 0.000000 40 H 4.756026 4.283206 4.941577 2.469164 0.000000 41 H 8.187347 8.843077 10.147181 7.398558 5.472342 42 H 10.990460 12.196739 13.897876 11.612034 9.505205 43 H 9.597246 11.068629 13.046750 11.520530 9.212925 44 H 5.528250 6.684876 8.665984 8.017203 5.814949 45 H 4.821005 5.454508 7.177335 6.353694 4.313686 46 H 5.806219 6.818424 8.372638 6.278742 3.955096 47 H 5.431127 6.955500 8.830809 7.476266 5.102200 48 H 6.719075 8.079680 9.865094 7.988522 5.618493 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643396 6.232708 4.704613 0.000000 45 H 4.474889 7.182286 6.118871 1.768568 0.000000 46 H 3.380579 6.440118 6.187557 4.648969 4.321502 47 H 4.729872 6.819839 6.074911 4.773851 4.900834 48 H 3.322964 5.107478 4.707067 4.427744 4.771774 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703509 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8245609647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7847338896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000011 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1272 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1369 31. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000001154 -0.000000256 2 9 0.000001263 0.000001522 0.000000510 3 9 0.000000555 0.000000444 0.000000231 4 8 -0.000000046 -0.000000144 -0.000000011 5 7 0.000001226 -0.000000173 0.000000692 6 7 0.000001186 -0.000000949 0.000000676 7 7 0.000002045 -0.000000580 0.000001183 8 7 -0.000000572 0.000000117 -0.000000309 9 7 -0.000002260 -0.000003105 -0.000000907 10 6 0.000001688 -0.000001009 0.000000981 11 6 0.000001837 -0.000000015 0.000000995 12 6 0.000000825 0.000000191 0.000000413 13 6 0.000000312 0.000000425 0.000000109 14 6 -0.000000038 0.000001008 -0.000000113 15 6 -0.000000586 0.000001206 -0.000000406 16 6 -0.000000371 0.000000733 -0.000000272 17 6 -0.000000632 0.000000495 -0.000000397 18 6 -0.000000766 -0.000000037 -0.000000362 19 6 -0.000002340 -0.000002384 -0.000001138 20 6 -0.000001095 -0.000000676 -0.000000542 21 6 -0.000001185 -0.000000915 -0.000000551 22 6 -0.000001364 -0.000001591 -0.000000722 23 6 -0.000001645 -0.000001974 -0.000000695 24 6 -0.000001674 -0.000001709 -0.000000558 25 6 -0.000001301 -0.000001110 -0.000000575 26 6 0.000000595 0.000000747 0.000000236 27 6 0.000000421 0.000000444 0.000000234 28 6 0.000000706 0.000000727 0.000000312 29 6 0.000001124 0.000001282 0.000000500 30 6 0.000001309 0.000001531 0.000000612 31 6 0.000001062 0.000001253 0.000000439 32 1 0.000001730 -0.000001588 0.000001066 33 1 0.000002039 0.000000495 0.000001059 34 1 -0.000000279 -0.000000291 -0.000000122 35 1 0.000000260 0.000001418 0.000000012 36 1 -0.000000736 0.000000527 -0.000000442 37 1 -0.000001034 -0.000000586 -0.000000493 38 1 -0.000001597 -0.000001673 -0.000000731 39 1 -0.000001852 -0.000001997 -0.000000792 40 1 -0.000001261 -0.000000915 -0.000000600 41 1 0.000000117 0.000000013 0.000000061 42 1 0.000001341 0.000001468 0.000000579 43 1 0.000001660 0.000001961 0.000000708 44 1 0.000001065 0.000000625 0.000000512 45 1 0.000000604 -0.000000128 0.000000343 46 1 -0.000000870 0.000000752 -0.000000537 47 1 -0.000000844 0.000001583 -0.000000598 48 1 -0.000000394 0.000001427 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000040 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 4.14D-11 DEPred=-1.50D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.98880555D-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= 1.67554881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 0.00000 0.00000 3.27490 R2 3.23705 0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 0.00000 0.00000 0.00000 0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 2.72168 0.00000 0.00000 0.00000 0.00000 2.72168 R10 2.49176 0.00000 0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 0.00000 0.00000 0.00000 2.56295 R12 2.48763 -0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 -0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 -0.00000 -0.00000 2.05520 R21 2.94987 0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 -0.00000 0.00000 -0.00000 -0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05987 R26 2.05627 0.00000 0.00000 -0.00000 -0.00000 2.05627 R27 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 -0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 -0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 -0.00000 0.00000 -0.00000 -0.00000 2.69800 R33 2.64231 -0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 -0.00000 0.00000 -0.00000 -0.00000 2.64120 R35 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R36 2.04267 0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64231 -0.00000 0.00000 -0.00000 -0.00000 2.64230 R38 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R39 2.64003 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R40 2.61245 -0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 -0.00000 0.00000 -0.00000 -0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 0.00000 0.00000 2.62838 R44 2.62615 -0.00000 0.00000 -0.00000 -0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 0.00000 0.00000 0.00000 0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 -0.00000 0.00000 -0.00000 -0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 -0.00000 -0.00000 2.24074 A6 1.78302 -0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 -0.00000 0.00000 -0.00000 -0.00000 2.01355 A10 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 -0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88238 A18 1.92917 0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 0.00000 1.91693 A22 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A23 1.86502 0.00000 0.00000 0.00000 0.00000 1.86502 A24 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A25 1.93890 0.00000 0.00000 -0.00000 -0.00000 1.93890 A26 1.91346 -0.00000 0.00000 0.00000 0.00000 1.91346 A27 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A28 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A31 1.91287 0.00000 0.00000 -0.00000 -0.00000 1.91287 A32 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A33 1.91630 0.00000 0.00000 -0.00000 -0.00000 1.91630 A34 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A35 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92789 A36 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A37 1.89566 -0.00000 0.00000 0.00000 0.00000 1.89566 A38 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89507 A39 1.98530 -0.00000 0.00000 -0.00000 -0.00000 1.98530 A40 2.14691 -0.00000 0.00000 -0.00000 -0.00000 2.14691 A41 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A42 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A43 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10800 A44 2.24578 -0.00000 0.00000 0.00000 0.00000 2.24578 A45 1.98977 -0.00000 0.00000 -0.00000 -0.00000 1.98977 A46 2.08524 0.00000 0.00000 0.00000 0.00000 2.08524 A47 2.20812 -0.00000 0.00000 0.00000 0.00000 2.20812 A48 2.11617 -0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A53 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A54 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A55 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A56 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A57 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A58 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A59 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09257 A60 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A61 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A64 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 A65 2.09508 0.00000 0.00000 -0.00000 -0.00000 2.09508 A66 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A67 2.13575 0.00000 0.00000 -0.00000 -0.00000 2.13575 A68 2.04537 0.00000 0.00000 0.00000 0.00000 2.04537 A69 2.08968 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A70 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A71 2.10431 0.00000 0.00000 -0.00000 -0.00000 2.10431 A72 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A73 2.07431 0.00000 0.00000 -0.00000 -0.00000 2.07431 A74 2.13874 -0.00000 0.00000 0.00000 0.00000 2.13874 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A77 2.12196 0.00000 0.00000 -0.00000 -0.00000 2.12196 A78 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A79 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A80 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A81 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A82 2.05654 -0.00000 0.00000 0.00000 0.00000 2.05654 A83 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A84 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 A85 3.14297 -0.00000 0.00000 0.00000 0.00000 3.14297 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.13457 -0.00000 0.00000 -0.00001 -0.00001 3.13456 D3 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D4 -3.11531 0.00000 0.00000 -0.00001 -0.00001 -3.11532 D5 1.20135 0.00000 0.00000 -0.00002 -0.00002 1.20133 D6 -0.89672 -0.00000 0.00000 -0.00002 -0.00002 -0.89674 D7 -2.97703 0.00000 0.00000 -0.00002 -0.00002 -2.97704 D8 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D9 3.07664 -0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00843 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00301 D121 3.12036 -0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01710 -0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.063177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900820 8.090802 6.693996 2 9 0 -1.723554 11.016867 3.033725 3 9 0 2.311058 9.211215 -0.086326 4 8 0 1.182460 8.320925 4.470116 5 7 0 1.081559 11.278800 4.989409 6 7 0 2.355187 11.067758 5.378211 7 7 0 2.183484 13.004685 4.225262 8 7 0 -0.474359 7.323300 6.509530 9 7 0 3.564439 4.011086 12.041805 10 6 0 2.971880 12.129482 4.897484 11 6 0 1.001248 12.430678 4.301034 12 6 0 0.044800 10.309804 5.235371 13 6 0 0.064245 9.133162 4.230337 14 6 0 -1.252300 8.309450 4.388236 15 6 0 -1.246162 7.079342 3.480121 16 6 0 -1.420551 7.885668 5.816483 17 6 0 -2.169528 7.368963 8.064560 18 6 0 -0.874068 7.026963 7.792587 19 6 0 2.813733 4.524123 11.323229 20 6 0 0.071473 6.388579 8.713490 21 6 0 -0.191100 6.311913 10.084725 22 6 0 0.701792 5.700155 10.942718 23 6 0 1.886976 5.155159 10.439317 24 6 0 2.163024 5.231976 9.071977 25 6 0 1.260707 5.843403 8.221593 26 6 0 0.183182 9.635527 2.803987 27 6 0 1.216679 9.193183 1.984991 28 6 0 1.305849 9.653685 0.684406 29 6 0 0.399071 10.549159 0.148840 30 6 0 -0.633361 11.001721 0.958272 31 6 0 -0.719149 10.539133 2.255754 32 1 0 4.028242 12.280994 5.043784 33 1 0 0.073658 12.798914 3.895235 34 1 0 1.028588 7.882499 5.322456 35 1 0 -2.084134 8.959741 4.117390 36 1 0 -2.727645 7.220806 8.972560 37 1 0 -1.093725 6.747340 10.489806 38 1 0 0.493836 5.646989 12.001417 39 1 0 3.079540 4.811099 8.684785 40 1 0 1.467211 5.898231 7.163174 41 1 0 1.944537 8.498180 2.371665 42 1 0 0.505960 10.884661 -0.871743 43 1 0 -1.366762 11.708233 0.598894 44 1 0 -0.910026 10.827562 5.197721 45 1 0 0.190164 9.913098 6.237515 46 1 0 -0.388053 6.452610 3.714403 47 1 0 -2.155346 6.497343 3.620374 48 1 0 -1.183298 7.378048 2.435281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831708 0.000000 3 F 8.625066 5.410471 0.000000 4 O 4.655295 4.216188 4.777814 0.000000 5 N 5.378502 3.429573 5.616909 3.004808 0.000000 6 N 6.182165 4.704820 5.771470 3.121701 1.348271 7 N 7.489395 4.542700 5.744256 4.795791 2.185598 8 N 2.551627 5.223423 7.404599 2.810608 4.514159 9 N 9.329669 12.577335 13.255334 9.032111 10.426920 10 C 7.350305 5.172872 5.813031 4.229630 2.074951 11 C 6.307688 3.321066 5.597274 4.117219 1.344296 12 C 3.965883 2.911058 5.887553 2.415683 1.440250 13 C 3.993462 2.859449 4.867016 1.402722 2.492966 14 C 2.842878 3.063803 5.790717 2.436164 3.824310 15 C 3.753657 3.991400 5.469757 2.901693 5.033059 16 C 1.733004 4.199996 7.108104 2.962739 4.296272 17 C 1.712975 6.230201 9.481903 5.006205 5.942470 18 C 2.538971 6.267992 8.774580 4.116122 5.455309 19 C 8.173561 11.465539 12.345017 8.002619 9.420369 20 C 3.976235 7.543401 9.508931 4.793169 6.229230 21 C 4.690850 8.614036 10.868166 6.119366 7.228546 22 C 6.061818 9.833713 11.685765 6.999576 8.167459 23 C 6.750438 10.111298 11.288073 6.793363 8.237061 24 C 6.282530 9.221222 9.986529 5.628520 7.375703 25 C 4.970177 7.911038 9.025902 4.496423 6.326345 26 C 5.198982 2.365698 3.614112 2.345787 2.878107 27 C 6.351674 3.615334 2.342722 2.633979 3.659861 28 C 7.500256 4.068765 1.341734 4.015355 4.606991 29 C 7.731227 3.612043 2.345440 4.924647 4.942598 30 C 6.820070 2.344410 3.600930 4.776706 4.389509 31 C 5.518333 1.357313 4.053500 3.666055 3.355969 32 H 8.263946 6.222661 6.220152 4.910164 3.112923 33 H 6.232728 2.673548 5.807785 4.648905 2.126930 34 H 4.167104 4.757819 5.715342 0.970761 3.413002 35 H 2.839178 2.352895 6.087050 3.347109 4.019958 36 H 2.445146 7.119554 10.555268 6.063925 6.844183 37 H 4.413463 8.615028 11.380589 6.625244 7.451199 38 H 6.757561 10.685126 12.732617 8.021511 9.012823 39 H 7.105237 9.670355 9.842966 5.803553 7.712256 40 H 4.909907 7.309841 8.015185 3.633606 5.815884 41 H 6.505843 4.498556 2.585435 2.239571 3.915248 42 H 8.755124 4.498988 2.583734 5.963711 5.902522 43 H 7.251855 2.556108 4.497887 5.740971 5.045325 44 H 3.700264 2.319600 6.396023 3.345315 2.052661 45 H 3.617087 3.891644 6.706847 2.577473 2.053654 46 H 4.227960 4.804095 5.416700 2.555038 5.203606 47 H 3.541468 4.577849 6.407300 3.897238 5.934150 48 H 4.646994 3.727065 4.682897 3.259813 5.183533 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827751 6.675338 0.000000 9 N 9.780716 11.995425 7.608464 0.000000 10 C 1.318584 1.356256 6.129816 10.830550 0.000000 11 C 2.202501 1.316399 5.756751 11.720880 2.080831 12 C 2.435731 3.585620 3.288193 9.919136 3.463119 13 C 3.210716 4.413603 2.959800 9.975272 4.228163 14 C 4.647826 5.820344 2.465274 10.012694 5.718013 15 C 5.699116 6.886755 3.135684 10.288757 6.730877 16 C 4.957215 6.459519 1.300712 8.866631 6.176404 17 C 6.431999 8.090135 2.300827 7.744172 7.689407 18 C 5.708356 7.603130 1.376160 6.844832 7.014886 19 C 8.852834 11.076925 6.466733 1.158931 9.957745 20 C 6.183377 8.269077 2.455417 5.378752 7.478785 21 C 7.159115 9.206799 3.726280 4.819548 8.411660 22 C 7.906240 10.033732 4.865294 3.500814 9.112321 23 C 7.796977 10.015860 5.071485 2.586649 8.973857 24 C 6.909210 9.160025 4.230314 3.503487 8.102853 25 C 6.047859 8.252644 2.851615 4.822716 7.313864 26 C 3.659989 4.168028 4.416990 11.331572 4.287117 27 C 4.040318 4.525602 5.179529 11.554463 4.492794 28 C 5.013235 4.953495 6.521649 12.881408 5.162873 29 C 5.607286 5.082416 7.185223 13.935874 5.627289 30 C 5.335882 4.756018 6.661271 13.759914 5.457746 31 C 4.413697 4.287562 5.338175 12.519238 4.809536 32 H 2.093536 2.144024 6.855695 10.843376 1.077154 33 H 3.225135 2.145373 6.092390 12.481110 3.138843 34 H 3.450920 5.364178 1.995169 8.158924 4.689760 35 H 5.073557 5.880967 3.315366 10.917506 6.018229 36 H 7.318031 8.950379 3.339809 7.701486 8.554877 37 H 7.529238 9.441344 4.069145 5.620879 8.761887 38 H 8.758781 10.837859 5.823079 3.479428 9.931228 39 H 7.113643 9.371506 4.865500 3.484929 8.240994 40 H 5.540633 7.723087 2.495549 5.635665 6.798961 41 H 3.976266 4.878679 4.934909 10.782844 4.541096 42 H 6.520359 5.769580 8.253939 14.945235 6.396430 43 H 6.091385 5.237898 7.413477 14.645922 6.122020 44 H 3.279007 3.905809 3.767028 10.645500 4.105402 45 H 2.599802 4.192898 2.687497 8.939199 3.800787 46 H 5.620785 7.057157 2.928871 9.535663 6.701918 47 H 6.657597 7.844542 3.443130 10.479405 7.722722 48 H 5.898786 6.796933 4.135831 11.232220 6.775254 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428788 1.547565 0.000000 14 C 4.697936 2.530123 1.561001 0.000000 15 C 5.861872 3.896584 2.549150 1.529011 0.000000 16 C 5.368316 2.891605 2.505338 1.499263 2.477733 17 C 7.059668 4.642855 4.775291 3.903996 4.685463 18 C 6.701334 4.261539 4.243362 3.657518 4.328806 19 C 10.728929 8.843252 8.894495 8.885688 9.193815 20 C 7.539310 5.241567 5.256562 4.914259 5.440723 21 C 8.503650 6.289278 6.503730 6.129135 6.732229 22 C 9.460527 7.365753 7.566245 7.320392 7.834988 23 C 9.560136 7.552816 7.595939 7.511338 7.870797 24 C 8.713950 6.707514 6.562438 6.562981 6.804716 25 C 7.670091 5.508601 5.308875 5.204923 5.503953 26 C 3.274638 2.526940 1.516902 2.515737 3.005705 27 C 3.986457 3.631131 2.524537 3.557025 3.573419 28 C 4.569954 4.767811 3.792909 4.697814 4.577775 29 C 4.598201 5.104469 4.333103 5.071075 5.083685 30 C 3.985966 4.385457 3.832046 4.404096 4.703223 31 C 3.274275 3.084530 2.547438 3.131009 3.707690 32 H 3.120380 4.448607 5.126774 6.639807 7.571100 33 H 1.077356 2.827095 3.681049 4.707069 5.884534 34 H 4.661542 2.620540 1.920114 2.501501 3.035416 35 H 4.647657 2.757700 2.158324 1.090038 2.155042 36 H 7.929096 5.585243 5.825842 4.937390 5.690492 37 H 8.659685 6.449533 6.798087 6.300357 7.019199 38 H 10.274814 8.229390 8.528050 8.252165 8.814291 39 H 9.032970 7.165463 6.900315 7.033039 7.137588 40 H 7.147156 5.020125 4.586352 4.572746 4.724648 41 H 4.480715 3.884817 2.719075 3.784435 3.663651 42 H 5.421541 6.151420 5.412401 6.114783 6.040621 43 H 4.453677 5.044306 4.676125 5.091555 5.453681 44 H 2.650848 1.086822 2.180831 2.667078 4.136700 45 H 3.278113 1.087565 2.157062 2.841166 4.206712 46 H 6.165354 4.168772 2.766970 2.156115 1.088133 47 H 6.755135 4.688680 3.499454 2.165372 1.088582 48 H 5.812258 4.236027 2.803394 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598858 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712340 3.018709 2.496326 3.709326 1.398252 22 C 5.963144 4.394678 3.763919 2.447066 2.416752 23 C 6.306029 5.195732 4.258192 1.427720 2.792106 24 C 5.521080 4.934836 3.752699 2.447982 2.416780 25 C 4.140597 3.757460 2.478331 3.711136 1.397661 26 C 3.835244 6.192429 5.727871 10.277340 6.743691 27 C 4.831657 7.194118 6.541551 10.561883 7.379023 28 C 6.074320 8.471416 7.885299 11.906749 8.755044 29 C 6.521303 8.908983 8.511969 12.922795 9.527380 30 C 5.825090 8.127489 7.909772 12.699373 9.051037 31 C 4.495735 6.774644 6.558647 11.440310 7.717158 32 H 7.043103 8.465547 7.693725 10.053631 7.990201 33 H 5.483051 7.204132 7.028723 11.452304 8.019225 34 H 2.498471 4.243914 3.233201 7.104555 3.827137 35 H 2.116812 4.256527 4.325154 9.776907 5.690488 36 H 3.480138 1.076062 2.205824 6.595802 2.931686 37 H 4.821053 2.724993 2.720557 4.572255 2.154460 38 H 6.850545 5.055447 4.635703 2.665087 3.396883 39 H 6.158811 5.871973 4.619209 2.667282 3.396724 40 H 3.755350 4.025099 2.674282 4.583377 2.142896 41 H 4.854459 7.114051 6.284537 9.832555 6.941003 42 H 7.578771 9.968745 9.584201 13.946311 10.596236 43 H 6.468240 8.672362 8.596874 13.568320 9.808868 44 H 3.049302 4.665514 4.602083 9.545761 5.747046 45 H 2.623384 3.921590 3.446827 7.860576 4.308918 46 H 2.745624 4.789282 4.147008 8.477307 5.020571 47 H 2.700049 4.528875 4.396536 9.376530 5.559711 48 H 3.427316 5.715026 5.377696 10.154643 6.478380 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398247 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781623 2.405035 1.382451 0.000000 26 C 8.012218 9.055112 9.015258 7.911935 6.700128 27 C 8.711444 9.628459 9.393112 8.173866 7.079418 28 C 10.088325 11.010371 10.757915 9.520378 8.445678 29 C 10.817781 11.836904 11.713369 10.535954 9.383811 30 C 10.270446 11.383251 11.420359 10.341273 9.107776 31 C 8.912969 10.044806 10.136556 9.106795 7.846078 32 H 8.879407 9.442994 9.190991 8.330307 7.694173 33 H 8.970010 10.022672 10.224487 9.403332 8.276811 34 H 5.160774 6.037944 5.861526 4.729812 3.552012 35 H 6.797328 8.060483 8.379220 7.515485 6.143615 36 H 2.914971 4.237326 5.264314 5.280527 4.285806 37 H 1.080935 2.127347 3.379670 3.861733 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861831 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384758 3.861354 3.385479 2.138125 1.079769 41 H 8.296506 9.101446 8.733047 7.457211 6.460428 42 H 11.892860 12.903447 12.754390 11.557519 10.424619 43 H 10.976495 12.139630 12.262280 11.233629 9.970224 44 H 6.692589 7.867226 8.214238 7.467534 6.220749 45 H 5.283458 6.336371 6.570563 5.817152 4.652424 46 H 6.374920 7.348639 7.216898 6.058180 4.837800 47 H 6.758734 7.900347 8.039889 7.068907 5.767866 48 H 7.786855 8.873860 8.856208 7.736228 6.466043 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398611 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385290 1.380148 32 H 5.176840 5.176454 5.772205 6.334872 6.329177 33 H 3.348109 4.237549 4.660492 4.382096 3.515043 34 H 3.182845 3.590534 4.972472 5.854372 5.615846 35 H 2.706000 3.936621 4.874313 4.943880 4.031681 36 H 7.235681 8.262813 9.533178 9.935408 9.105502 37 H 8.309268 9.146146 10.504793 11.118357 10.448055 38 H 10.029838 10.650201 12.032777 12.826685 12.324561 39 H 8.139274 8.219498 9.518545 10.628858 10.573952 40 H 5.883759 6.142724 7.490255 8.483687 8.304145 41 H 2.140755 1.078110 2.142418 3.396459 3.861471 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888947 4.185177 5.163149 5.223260 4.252036 45 H 3.444736 4.433505 5.670015 6.125372 5.452862 46 H 3.359483 3.616182 4.721977 5.487670 5.324552 47 H 3.997924 4.616555 5.528316 5.915557 5.449096 48 H 2.664474 3.042592 3.799992 4.217541 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774505 0.000000 33 H 2.902249 4.150439 0.000000 34 H 4.417799 5.331260 5.207685 0.000000 35 H 2.797025 7.017839 4.409611 3.507374 0.000000 36 H 7.756342 9.310360 8.046230 5.279241 5.197181 37 H 9.072906 9.301346 9.026223 5.700378 6.817868 38 H 10.971889 10.242593 10.818354 7.063427 8.931861 39 H 9.411315 8.363986 9.786742 4.994513 8.045860 40 H 7.099360 7.196552 7.761498 2.741889 5.591216 41 H 3.357700 5.078556 4.931305 3.150428 4.414837 42 H 3.376614 7.024932 5.155126 6.903203 5.941830 43 H 2.128704 7.013641 3.759023 6.533450 4.522017 44 H 2.962228 5.150014 2.559362 3.528056 2.456502 45 H 4.131971 4.665058 3.718573 2.379836 3.252115 46 H 4.351661 7.432427 6.365646 2.576294 3.053653 47 H 4.501212 8.585655 6.689828 3.866934 2.513065 48 H 3.200019 7.615991 5.753015 3.671879 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.279451 0.000000 38 H 4.693486 2.452772 0.000000 39 H 6.293877 4.941991 4.287730 0.000000 40 H 4.756038 4.283207 4.941576 2.469162 0.000000 41 H 8.187356 8.843116 10.147215 7.398533 5.472307 42 H 10.990466 12.196771 13.897899 11.612007 9.505176 43 H 9.597254 11.068656 13.046763 11.520490 9.212888 44 H 5.528276 6.684917 8.665993 8.017111 5.814857 45 H 4.821050 5.454574 7.177359 6.353584 4.313567 46 H 5.806207 6.818426 8.372656 6.278811 3.955170 47 H 5.431098 6.955475 8.830807 7.476344 5.102283 48 H 6.719059 8.079678 9.865106 7.988575 5.618544 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643398 6.232710 4.704615 0.000000 45 H 4.474887 7.182284 6.118870 1.768567 0.000000 46 H 3.380574 6.440114 6.187555 4.648967 4.321506 47 H 4.729870 6.819840 6.074914 4.773850 4.900839 48 H 3.322965 5.107478 4.707066 4.427742 4.771777 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392845 0.0703512 0.0656578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8247855084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7849584340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= 0.000006 -0.000021 0.000024 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2790 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2890 927. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000001162 -0.000000254 2 9 0.000001184 0.000001534 0.000000562 3 9 0.000000486 0.000000470 0.000000287 4 8 0.000000029 -0.000000148 0.000000039 5 7 0.000000945 -0.000000253 0.000000825 6 7 0.000001269 -0.000000947 0.000000615 7 7 0.000002182 -0.000000665 0.000000997 8 7 -0.000000563 0.000000035 -0.000000421 9 7 -0.000002384 -0.000003030 -0.000001043 10 6 0.000001666 -0.000000801 0.000001139 11 6 0.000001838 -0.000000110 0.000000986 12 6 0.000000864 0.000000208 0.000000401 13 6 0.000000222 0.000000566 0.000000211 14 6 0.000000084 0.000001006 -0.000000098 15 6 -0.000000616 0.000001155 -0.000000420 16 6 -0.000000526 0.000000795 -0.000000173 17 6 -0.000000609 0.000000590 -0.000000364 18 6 -0.000000828 -0.000000028 -0.000000406 19 6 -0.000001798 -0.000002788 -0.000000607 20 6 -0.000001128 -0.000000651 -0.000000563 21 6 -0.000001182 -0.000000882 -0.000000487 22 6 -0.000001692 -0.000001385 -0.000000646 23 6 -0.000001805 -0.000001866 -0.000000746 24 6 -0.000001699 -0.000001671 -0.000000998 25 6 -0.000001260 -0.000001165 -0.000000661 26 6 0.000000679 0.000000631 0.000000242 27 6 0.000000427 0.000000423 0.000000262 28 6 0.000000705 0.000000803 0.000000150 29 6 0.000001185 0.000001208 0.000000529 30 6 0.000001300 0.000001517 0.000000611 31 6 0.000001092 0.000001303 0.000000357 32 1 0.000001745 -0.000001592 0.000001086 33 1 0.000002043 0.000000529 0.000001022 34 1 -0.000000282 -0.000000302 -0.000000185 35 1 0.000000231 0.000001409 0.000000008 36 1 -0.000000727 0.000000506 -0.000000436 37 1 -0.000001009 -0.000000537 -0.000000492 38 1 -0.000001557 -0.000001664 -0.000000667 39 1 -0.000001773 -0.000002091 -0.000000794 40 1 -0.000001279 -0.000000951 -0.000000597 41 1 0.000000125 0.000000035 0.000000102 42 1 0.000001343 0.000001458 0.000000601 43 1 0.000001633 0.000001967 0.000000705 44 1 0.000001106 0.000000621 0.000000522 45 1 0.000000599 -0.000000154 0.000000286 46 1 -0.000000874 0.000000759 -0.000000545 47 1 -0.000000839 0.000001588 -0.000000594 48 1 -0.000000369 0.000001402 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003030 RMS 0.000001039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000066 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.91D-11 DEPred=-2.06D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.88825808D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33857 0.66143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 -0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 0.00000 0.00000 0.00000 0.00000 3.23705 R3 2.56495 0.00000 0.00000 -0.00000 0.00000 2.56495 R4 2.53551 -0.00000 -0.00000 0.00000 -0.00000 2.53551 R5 2.65076 0.00000 -0.00000 0.00000 0.00000 2.65076 R6 1.83447 -0.00000 0.00000 -0.00000 0.00000 1.83447 R7 2.54786 0.00000 0.00000 0.00000 0.00000 2.54786 R8 2.54035 0.00000 0.00000 -0.00000 0.00000 2.54035 R9 2.72168 -0.00000 -0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 -0.00000 0.00000 0.00000 2.49176 R11 2.56295 -0.00000 -0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 -0.00000 -0.00000 2.48763 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.60057 -0.00000 -0.00000 0.00000 -0.00000 2.60057 R15 2.19006 -0.00000 -0.00000 0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R18 2.92447 -0.00000 -0.00000 -0.00000 -0.00000 2.92447 R19 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R20 2.05520 -0.00000 0.00000 -0.00000 0.00000 2.05520 R21 2.94986 0.00000 0.00000 -0.00000 0.00000 2.94987 R22 2.86653 -0.00000 0.00000 -0.00000 0.00000 2.86653 R23 2.88941 0.00000 -0.00000 0.00000 -0.00000 2.88941 R24 2.83320 -0.00000 -0.00000 -0.00000 -0.00000 2.83320 R25 2.05987 0.00000 -0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 -0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 -0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58357 -0.00000 -0.00000 -0.00000 -0.00000 2.58357 R30 2.03346 0.00000 0.00000 0.00000 0.00000 2.03346 R31 2.77065 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.279041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900804 8.090835 6.694008 2 9 0 -1.723566 11.016853 3.033709 3 9 0 2.311077 9.211221 -0.086314 4 8 0 1.182467 8.320945 4.470128 5 7 0 1.081539 11.278817 4.989411 6 7 0 2.355163 11.067791 5.378236 7 7 0 2.183463 13.004700 4.225258 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564426 4.011035 12.041787 10 6 0 2.971855 12.129514 4.897505 11 6 0 1.001231 12.430685 4.301019 12 6 0 0.044784 10.309816 5.235368 13 6 0 0.064245 9.133170 4.230340 14 6 0 -1.252294 8.309447 4.388236 15 6 0 -1.246140 7.079334 3.480128 16 6 0 -1.420546 7.885672 5.816485 17 6 0 -2.169513 7.368995 8.064571 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813723 4.524083 11.323215 20 6 0 0.071478 6.388578 8.713489 21 6 0 -0.191073 6.311948 10.084731 22 6 0 0.701814 5.700178 10.942720 23 6 0 1.886971 5.155133 10.439307 24 6 0 2.162997 5.231914 9.071960 25 6 0 1.260684 5.843354 8.221581 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216689 9.193190 1.984999 28 6 0 1.305861 9.653685 0.684411 29 6 0 0.399077 10.549148 0.148836 30 6 0 -0.633363 11.001705 0.958261 31 6 0 -0.719153 10.539124 2.255745 32 1 0 4.028214 12.281035 5.043820 33 1 0 0.073644 12.798908 3.895199 34 1 0 1.028591 7.882513 5.322464 35 1 0 -2.084132 8.959729 4.117382 36 1 0 -2.727625 7.220849 8.972577 37 1 0 -1.093676 6.747415 10.489819 38 1 0 0.493876 5.647040 12.001424 39 1 0 3.079492 4.810999 8.684761 40 1 0 1.467170 5.898154 7.163157 41 1 0 1.944552 8.498196 2.371679 42 1 0 0.505967 10.884645 -0.871748 43 1 0 -1.366770 11.708208 0.598876 44 1 0 -0.910044 10.827567 5.197710 45 1 0 0.190144 9.913115 6.237514 46 1 0 -0.388028 6.452609 3.714420 47 1 0 -2.155320 6.497329 3.620379 48 1 0 -1.183271 7.378034 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831693 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655287 4.216188 4.777815 0.000000 5 N 5.378470 3.429579 5.616912 3.004804 0.000000 6 N 6.182129 4.704831 5.771491 3.121705 1.348271 7 N 7.489364 4.542709 5.744251 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329668 12.577353 13.255326 9.032114 10.426955 10 C 7.350270 5.172884 5.813047 4.229628 2.074951 11 C 6.307660 3.321071 5.597262 4.117209 1.344296 12 C 3.965854 2.911059 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230194 9.481899 5.006197 5.942446 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173560 11.465555 12.345009 8.002622 9.420401 20 C 3.976234 7.543408 9.508925 4.793167 6.229239 21 C 4.690851 8.614033 10.868150 6.119351 7.228528 22 C 6.061819 9.833715 11.685749 6.999564 8.167453 23 C 6.750438 10.111312 11.288065 6.793365 8.237087 24 C 6.282529 9.221245 9.986531 5.628536 7.375757 25 C 4.970175 7.911059 9.025906 4.496441 6.326395 26 C 5.198973 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731222 3.612043 2.345440 4.924647 4.942605 30 C 6.820062 2.344409 3.600930 4.776706 4.389517 31 C 5.518324 1.357313 4.053500 3.666055 3.355975 32 H 8.263909 6.222674 6.220177 4.910164 3.112923 33 H 6.232707 2.673546 5.807758 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087049 3.347109 4.019960 36 H 2.445147 7.119546 10.555264 6.063916 6.844154 37 H 4.413465 8.615013 11.380566 6.625218 7.451152 38 H 6.757562 10.685123 12.732596 8.021493 9.012801 39 H 7.105235 9.670387 9.842976 5.803582 7.712334 40 H 4.909903 7.309871 8.015199 3.633646 5.815962 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755120 4.498988 2.583733 5.963711 5.902529 43 H 7.251847 2.556108 4.497887 5.740971 5.045333 44 H 3.700235 2.319600 6.396022 3.345315 2.052662 45 H 3.617050 3.891644 6.706848 2.577472 2.053653 46 H 4.227975 4.804097 5.416704 2.555039 5.203606 47 H 3.541497 4.577848 6.407299 3.897239 5.934151 48 H 4.647011 3.727068 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675348 0.000000 9 N 9.780749 11.995466 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830587 0.000000 11 C 2.202501 1.316399 5.756762 11.720920 2.080831 12 C 2.435732 3.585620 3.288207 9.919166 3.463119 13 C 3.210721 4.413599 2.959804 9.975282 4.228165 14 C 4.647829 5.820343 2.465272 10.012691 5.718015 15 C 5.699121 6.886753 3.135670 10.288732 6.730880 16 C 4.957209 6.459515 1.300712 8.866631 6.176399 17 C 6.431966 8.090112 2.300827 7.744172 7.689377 18 C 5.708345 7.603127 1.376160 6.844832 7.014877 19 C 8.852862 11.076962 6.466732 1.158931 9.957777 20 C 6.183378 8.269086 2.455417 5.378752 7.478787 21 C 7.159082 9.206779 3.726278 4.819548 8.411628 22 C 7.906220 10.033724 4.865292 3.500814 9.112303 23 C 7.796998 10.015889 5.071485 2.586649 8.973881 24 C 6.909268 9.160084 4.230314 3.503487 8.102913 25 C 6.047912 8.252697 2.851616 4.822716 7.313918 26 C 3.660003 4.168026 4.416992 11.331578 4.287127 27 C 4.040336 4.525597 5.179528 11.554462 4.492805 28 C 5.013255 4.953492 6.521648 12.881406 5.162890 29 C 5.607307 5.082419 7.185223 13.935877 5.627309 30 C 5.335901 4.756024 6.661273 13.759922 5.457765 31 C 4.413712 4.287567 5.338179 12.519249 4.809550 32 H 2.093536 2.144024 6.855701 10.843411 1.077154 33 H 3.225135 2.145373 6.092403 12.481153 3.138843 34 H 3.450928 5.364177 1.995169 8.158928 4.689763 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317991 8.950350 3.339809 7.701484 8.554839 37 H 7.529172 9.441292 4.069141 5.620880 8.761821 38 H 8.758742 10.837833 5.823076 3.479428 9.931188 39 H 7.113734 9.371594 4.865502 3.484928 8.241089 40 H 5.540724 7.723168 2.495552 5.635666 6.799051 41 H 3.976280 4.878669 4.934907 10.782838 4.541103 42 H 6.520381 5.769584 8.253938 14.945236 6.396451 43 H 6.091403 5.237909 7.413479 14.645934 6.122040 44 H 3.279005 3.905811 3.767044 10.645534 4.105402 45 H 2.599797 4.192899 2.687512 8.939234 3.800785 46 H 5.620790 7.057154 2.928852 9.535629 6.701921 47 H 6.657601 7.844540 3.443115 10.479373 7.722725 48 H 5.898794 6.796931 4.135819 11.232193 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891603 2.505337 1.499263 2.477733 17 C 7.059650 4.642837 4.775283 3.903996 4.685471 18 C 6.701335 4.261539 4.243361 3.657516 4.328800 19 C 10.728966 8.843280 8.894503 8.885685 9.193791 20 C 7.539323 5.241578 5.256564 4.914257 5.440710 21 C 8.503638 6.289268 6.503720 6.129131 6.732223 22 C 9.460527 7.365753 7.566239 7.320388 7.834977 23 C 9.560167 7.552840 7.595946 7.511335 7.870775 24 C 8.714005 6.707559 6.562457 6.562979 6.804686 25 C 7.670141 5.508645 5.308895 5.204922 5.503925 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986446 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577776 29 C 4.598195 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832046 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929074 5.585222 5.825832 4.937391 5.690502 37 H 8.659645 6.449500 6.798065 6.300351 7.019201 38 H 10.274799 8.229379 8.528038 8.252160 8.814283 39 H 9.033049 7.165525 6.900344 7.033039 7.137551 40 H 7.147230 5.020191 4.586387 4.572746 4.724610 41 H 4.480700 3.884817 2.719075 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453682 44 H 2.650852 1.086822 2.180831 2.667079 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709326 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541548 10.561882 7.379020 28 C 6.074319 8.471411 7.885296 11.906747 8.755040 29 C 6.521302 8.908979 8.511967 12.922797 9.527379 30 C 5.825089 8.127484 7.909772 12.699380 9.051039 31 C 4.495734 6.774638 6.558647 11.440320 7.717161 32 H 7.043097 8.465513 7.693712 10.053661 7.990199 33 H 5.483050 7.204123 7.028729 11.452344 8.019243 34 H 2.498468 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256528 4.325156 9.776909 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635703 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667281 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114046 6.284532 9.832549 6.940997 42 H 7.578770 9.968741 9.584199 13.946311 10.596234 43 H 6.468239 8.672357 8.596874 13.568331 9.808871 44 H 3.049302 4.665499 4.602088 9.545793 5.747061 45 H 2.623378 3.921564 3.446825 7.860609 4.308931 46 H 2.745622 4.789287 4.146998 8.477274 5.020551 47 H 2.700051 4.528891 4.396532 9.376501 5.559697 48 H 3.427316 5.715033 5.377690 10.154617 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055105 9.015262 7.911950 6.700143 27 C 8.711430 9.628447 9.393110 8.173875 7.079428 28 C 10.088312 11.010359 10.757912 9.520385 8.445686 29 C 10.817770 11.836895 11.713370 10.535964 9.383820 30 C 10.270438 11.383247 11.420365 10.341288 9.107789 31 C 8.912962 10.044803 10.136564 9.106813 7.846095 32 H 8.879367 9.442967 9.191012 8.330369 7.694227 33 H 8.970007 10.022680 10.224520 9.403385 8.276858 34 H 5.160760 6.037934 5.861528 4.729828 3.552030 35 H 6.797328 8.060484 8.379221 7.515487 6.143618 36 H 2.914976 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296490 9.101431 8.733041 7.457217 6.460435 42 H 11.892849 12.903438 12.754390 11.557528 10.424627 43 H 10.976489 12.139628 12.262288 11.233645 9.970239 44 H 6.692586 7.867233 8.214265 7.467579 6.220791 45 H 5.283446 6.336371 6.570592 5.817205 4.652476 46 H 6.374907 7.348621 7.216867 6.058140 4.837762 47 H 6.758734 7.900338 8.039863 7.068867 5.767827 48 H 7.786847 8.873847 8.856185 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176471 5.772229 6.334899 6.329201 33 H 3.348091 4.237526 4.660466 4.382073 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235674 8.262808 9.533173 9.935404 9.105496 37 H 8.309247 9.146124 10.504771 11.118337 10.448037 38 H 10.029826 10.650183 12.032760 12.826671 12.324551 39 H 8.139299 8.219516 9.518560 10.628876 10.573975 40 H 5.883787 6.142746 7.490273 8.483707 8.304169 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721981 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774523 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331264 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756335 9.310316 8.046218 5.279231 5.197182 37 H 9.072888 9.301270 9.026197 5.700354 6.817865 38 H 10.971881 10.242543 10.818350 7.063410 8.931861 39 H 9.411342 8.364088 9.786814 4.994541 8.045864 40 H 7.099387 7.196645 7.761564 2.741931 5.591219 41 H 3.357700 5.078568 4.931281 3.150425 4.414837 42 H 3.376614 7.024961 5.155103 6.903202 5.941829 43 H 2.128704 7.013665 3.759011 6.533450 4.522016 44 H 2.962228 5.150014 2.559367 3.528061 2.456504 45 H 4.131972 4.665055 3.718577 2.379844 3.252112 46 H 4.351663 7.432432 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866926 2.513065 48 H 3.200020 7.615999 5.753004 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843091 10.147193 7.398548 5.472328 42 H 10.990462 12.196751 13.897885 11.612023 9.505194 43 H 9.597249 11.068640 13.046756 11.520515 9.212911 44 H 5.528258 6.684893 8.665990 8.017170 5.814916 45 H 4.821020 5.454535 7.177346 6.353655 4.313643 46 H 5.806214 6.818422 8.372641 6.278763 3.955119 47 H 5.431117 6.955490 8.830806 7.476292 5.102228 48 H 6.719069 8.079678 9.865097 7.988538 5.618509 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187558 4.648968 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107478 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8246388607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.7848117848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-1170.chk" B after Tr= -0.000008 0.000014 -0.000015 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1369 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2214 206. Error on total polarization charges = 0.00601 SCF Done: E(RPW6B95D3) = -1797.54965570 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 0.000001155 -0.000000227 2 9 0.000001239 0.000001522 0.000000517 3 9 0.000000527 0.000000460 0.000000258 4 8 -0.000000038 -0.000000132 -0.000000008 5 7 0.000001289 -0.000000247 0.000000749 6 7 0.000001133 -0.000000900 0.000000672 7 7 0.000002125 -0.000000544 0.000001164 8 7 -0.000000538 0.000000113 -0.000000406 9 7 -0.000002364 -0.000003040 -0.000001009 10 6 0.000001644 -0.000001041 0.000000994 11 6 0.000001841 -0.000000038 0.000000987 12 6 0.000000886 0.000000222 0.000000410 13 6 0.000000300 0.000000376 0.000000130 14 6 -0.000000056 0.000001001 -0.000000105 15 6 -0.000000600 0.000001208 -0.000000408 16 6 -0.000000365 0.000000719 -0.000000217 17 6 -0.000000726 0.000000537 -0.000000388 18 6 -0.000000781 -0.000000014 -0.000000410 19 6 -0.000001939 -0.000002653 -0.000000755 20 6 -0.000001103 -0.000000684 -0.000000485 21 6 -0.000001231 -0.000000878 -0.000000553 22 6 -0.000001577 -0.000001478 -0.000000671 23 6 -0.000001745 -0.000001916 -0.000000777 24 6 -0.000001626 -0.000001712 -0.000000774 25 6 -0.000001321 -0.000001090 -0.000000661 26 6 0.000000653 0.000000700 0.000000253 27 6 0.000000448 0.000000438 0.000000212 28 6 0.000000762 0.000000688 0.000000313 29 6 0.000001130 0.000001279 0.000000486 30 6 0.000001283 0.000001557 0.000000575 31 6 0.000001010 0.000001293 0.000000464 32 1 0.000001727 -0.000001582 0.000001071 33 1 0.000001983 0.000000518 0.000001023 34 1 -0.000000288 -0.000000286 -0.000000130 35 1 0.000000263 0.000001419 0.000000006 36 1 -0.000000729 0.000000529 -0.000000443 37 1 -0.000001006 -0.000000582 -0.000000499 38 1 -0.000001579 -0.000001677 -0.000000665 39 1 -0.000001798 -0.000002044 -0.000000797 40 1 -0.000001266 -0.000000925 -0.000000605 41 1 0.000000109 0.000000028 0.000000060 42 1 0.000001341 0.000001471 0.000000568 43 1 0.000001653 0.000001961 0.000000706 44 1 0.000001027 0.000000639 0.000000510 45 1 0.000000595 -0.000000138 0.000000346 46 1 -0.000000862 0.000000747 -0.000000535 47 1 -0.000000834 0.000001592 -0.000000599 48 1 -0.000000392 0.000001426 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000018 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -5.41D-11 DEPred=-4.28D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00204 0.00275 0.00352 0.00691 Eigenvalues --- 0.00879 0.01152 0.01397 0.01700 0.01744 Eigenvalues --- 0.01830 0.01871 0.01958 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02242 Eigenvalues --- 0.02248 0.02256 0.02270 0.02282 0.02295 Eigenvalues --- 0.02312 0.02318 0.02332 0.02338 0.02446 Eigenvalues --- 0.02515 0.02620 0.02785 0.03752 0.04630 Eigenvalues --- 0.04845 0.05004 0.05374 0.05510 0.05586 Eigenvalues --- 0.05705 0.06018 0.06444 0.06754 0.07107 Eigenvalues --- 0.07705 0.08292 0.08315 0.09563 0.12796 Eigenvalues --- 0.14781 0.15623 0.15892 0.15925 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16030 0.16143 0.16216 0.16965 0.17276 Eigenvalues --- 0.19097 0.19604 0.21170 0.22047 0.22314 Eigenvalues --- 0.22875 0.23041 0.23159 0.23941 0.24355 Eigenvalues --- 0.24520 0.24669 0.24935 0.25009 0.25049 Eigenvalues --- 0.25702 0.25794 0.25959 0.26531 0.28104 Eigenvalues --- 0.29650 0.29907 0.30685 0.31231 0.32207 Eigenvalues --- 0.33677 0.34499 0.34769 0.34995 0.35046 Eigenvalues --- 0.35148 0.35190 0.35440 0.35868 0.35953 Eigenvalues --- 0.35994 0.36031 0.36036 0.36070 0.36199 Eigenvalues --- 0.36503 0.36526 0.36666 0.37222 0.38551 Eigenvalues --- 0.39249 0.40813 0.41954 0.42789 0.42985 Eigenvalues --- 0.43584 0.44322 0.46152 0.46430 0.47269 Eigenvalues --- 0.47399 0.47617 0.47998 0.48280 0.48405 Eigenvalues --- 0.48887 0.50153 0.51148 0.52164 0.52940 Eigenvalues --- 0.53202 0.53674 0.55109 0.56314 0.61229 Eigenvalues --- 0.64479 0.69103 1.29492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.36131224D-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= 1.67554878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27490 -0.00000 0.00000 -0.00000 -0.00000 3.27490 R2 3.23705 -0.00000 0.00000 -0.00000 -0.00000 3.23705 R3 2.56495 -0.00000 0.00000 -0.00000 -0.00000 2.56495 R4 2.53551 -0.00000 0.00000 -0.00000 -0.00000 2.53551 R5 2.65076 0.00000 0.00000 0.00000 0.00000 2.65076 R6 1.83447 0.00000 0.00000 -0.00000 -0.00000 1.83447 R7 2.54786 -0.00000 0.00000 -0.00000 -0.00000 2.54786 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 2.72168 -0.00000 0.00000 -0.00000 -0.00000 2.72168 R10 2.49176 0.00000 0.00000 -0.00000 -0.00000 2.49176 R11 2.56295 -0.00000 0.00000 -0.00000 -0.00000 2.56295 R12 2.48763 0.00000 0.00000 0.00000 0.00000 2.48763 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R15 2.19006 -0.00000 0.00000 -0.00000 -0.00000 2.19006 R16 2.03553 0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R18 2.92447 0.00000 0.00000 0.00000 0.00000 2.92447 R19 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.94987 -0.00000 0.00000 -0.00000 -0.00000 2.94986 R22 2.86653 0.00000 0.00000 0.00000 0.00000 2.86653 R23 2.88941 -0.00000 0.00000 0.00000 0.00000 2.88941 R24 2.83320 -0.00000 0.00000 0.00000 0.00000 2.83320 R25 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R26 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 R27 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58357 0.00000 0.00000 0.00000 0.00000 2.58357 R30 2.03346 -0.00000 0.00000 -0.00000 -0.00000 2.03346 R31 2.77065 0.00000 0.00000 0.00000 0.00000 2.77065 R32 2.69800 0.00000 0.00000 0.00000 0.00000 2.69800 R33 2.64231 0.00000 0.00000 0.00000 0.00000 2.64231 R34 2.64120 0.00000 0.00000 0.00000 0.00000 2.64120 R35 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R36 2.04267 -0.00000 0.00000 -0.00000 -0.00000 2.04267 R37 2.64230 0.00000 0.00000 0.00000 0.00000 2.64231 R38 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R39 2.64002 0.00000 0.00000 0.00000 0.00000 2.64003 R40 2.61245 0.00000 0.00000 0.00000 0.00000 2.61245 R41 2.04148 0.00000 0.00000 0.00000 0.00000 2.04148 R42 2.04047 0.00000 0.00000 -0.00000 -0.00000 2.04047 R43 2.62838 -0.00000 0.00000 -0.00000 -0.00000 2.62838 R44 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R45 2.61270 0.00000 0.00000 -0.00000 -0.00000 2.61270 R46 2.03733 -0.00000 0.00000 -0.00000 -0.00000 2.03733 R47 2.61230 0.00000 0.00000 0.00000 0.00000 2.61230 R48 2.62251 0.00000 0.00000 0.00000 0.00000 2.62251 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R51 2.04072 -0.00000 0.00000 -0.00000 -0.00000 2.04072 A1 1.56140 0.00000 0.00000 0.00000 0.00000 1.56140 A2 1.86006 -0.00000 0.00000 -0.00000 -0.00000 1.86006 A3 1.91582 -0.00000 0.00000 0.00000 0.00000 1.91582 A4 2.12402 -0.00000 0.00000 -0.00000 -0.00000 2.12402 A5 2.24074 0.00000 0.00000 0.00000 0.00000 2.24074 A6 1.78302 0.00000 0.00000 -0.00000 -0.00000 1.78302 A7 1.78457 -0.00000 0.00000 -0.00000 -0.00000 1.78457 A8 1.95906 -0.00000 0.00000 0.00000 0.00000 1.95907 A9 2.01355 0.00000 0.00000 0.00000 0.00000 2.01355 A10 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A11 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A12 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A13 2.13790 0.00000 0.00000 0.00000 0.00000 2.13790 A14 2.21745 -0.00000 0.00000 0.00000 0.00000 2.21745 A15 1.97315 -0.00000 0.00000 -0.00000 -0.00000 1.97315 A16 1.88177 0.00000 0.00000 -0.00000 -0.00000 1.88177 A17 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A18 1.92917 -0.00000 0.00000 -0.00000 -0.00000 1.92917 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A21 1.91693 -0.00000 0.00000 0.00000 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0.00000 -1.84656 D66 1.28737 0.00000 0.00000 0.00000 0.00000 1.28737 D67 0.24528 0.00000 0.00000 0.00000 0.00000 0.24529 D68 -2.90397 0.00000 0.00000 0.00000 0.00000 -2.90396 D69 -0.01015 -0.00000 0.00000 -0.00000 -0.00000 -0.01015 D70 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D71 3.10880 -0.00000 0.00000 0.00000 0.00000 3.10880 D72 -0.02235 -0.00000 0.00000 0.00000 0.00000 -0.02235 D73 2.91608 0.00000 0.00000 0.00001 0.00001 2.91609 D74 -0.22538 0.00000 0.00000 0.00001 0.00001 -0.22537 D75 -0.23647 0.00000 0.00000 0.00001 0.00001 -0.23647 D76 2.90524 0.00000 0.00000 0.00001 0.00001 2.90525 D77 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D78 -0.02485 0.00000 0.00000 0.00000 0.00000 -0.02485 D79 -0.00807 -0.00000 0.00000 0.00000 0.00000 -0.00807 D80 3.11662 -0.00000 0.00000 0.00000 0.00000 3.11662 D81 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D82 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D83 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D84 3.13941 0.00000 0.00000 -0.00000 -0.00000 3.13941 D85 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11947 0.00000 0.00000 -0.00000 -0.00000 -3.11947 D88 0.01369 0.00000 0.00000 -0.00000 -0.00000 0.01368 D89 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D92 -3.13285 0.00000 0.00000 -0.00000 -0.00000 -3.13285 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D95 -0.00333 -0.00000 0.00000 0.00000 0.00000 -0.00333 D96 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D97 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D98 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D99 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D100 0.00538 -0.00000 0.00000 0.00000 0.00000 0.00538 D101 3.13392 -0.00000 0.00000 0.00000 0.00000 3.13392 D102 -0.01349 -0.00000 0.00000 0.00000 0.00000 -0.01349 D103 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D104 3.13257 -0.00000 0.00000 -0.00000 -0.00000 3.13257 D105 0.03043 -0.00000 0.00000 -0.00000 -0.00000 0.03043 D106 -3.13424 -0.00000 0.00000 -0.00000 -0.00000 -3.13424 D107 -3.11572 -0.00000 0.00000 -0.00000 -0.00000 -3.11572 D108 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D109 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D110 -0.00073 0.00000 0.00000 -0.00000 -0.00000 -0.00073 D111 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D112 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D113 -3.13829 -0.00000 0.00000 0.00000 0.00000 -3.13829 D114 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D115 0.00517 -0.00000 0.00000 0.00000 0.00000 0.00517 D116 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D117 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D118 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D119 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D120 -0.00301 -0.00000 0.00000 -0.00000 -0.00000 -0.00301 D121 3.12036 0.00000 0.00000 0.00000 0.00000 3.12036 D122 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D123 -0.01710 0.00000 0.00000 0.00000 0.00000 -0.01710 D124 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.820289D-13 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.733 -DE/DX = 0.0 ! ! R2 R(1,17) 1.713 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3573 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3417 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4027 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9708 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3483 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3443 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4402 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3186 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3563 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3007 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3762 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1589 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0772 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0774 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5476 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0868 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0876 -DE/DX = 0.0 ! ! R21 R(13,14) 1.561 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.529 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4993 -DE/DX = 0.0 ! ! R25 R(14,35) 1.09 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0881 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0886 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3672 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4662 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4277 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3983 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3977 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0809 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3982 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0802 -DE/DX = 0.0 ! ! R39 R(23,24) 1.397 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3825 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0798 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3909 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3897 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3826 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3824 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3878 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3801 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0799 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4616 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5734 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7686 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6976 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.3848 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1593 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2482 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2462 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3681 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.4938 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1363 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4538 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.4924 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0506 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.0533 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.8175 -DE/DX = 0.0 ! ! A17 A(5,12,45) 107.8521 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5334 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6268 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8518 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8318 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4564 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8577 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9606 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.0908 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.6333 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1656 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8868 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6788 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.8061 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5994 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6444 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.7956 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5026 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.46 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8425 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6133 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5794 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7493 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.0089 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2405 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5342 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7798 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6735 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0056 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4756 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5162 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2475 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8358 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9168 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.803 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1478 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0423 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7987 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4087 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7909 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9726 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1315 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8957 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8281 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.802 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3697 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7562 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.203 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0394 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.4389 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3693 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1912 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7296 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7016 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.568 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6097 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8493 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5409 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2472 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1722 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5795 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0299 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6342 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3355 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.896 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.831 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2603 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9199 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0788 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0018 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5972 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3266 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4945 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.8318 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.3788 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.5714 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3647 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2788 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.483 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.8685 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0473 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.5672 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -79.0023 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 158.5057 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 41.1133 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 96.0904 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.4015 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.7939 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1433 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3872 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1326 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6545 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3618 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7124 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3252 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.9232 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5913 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9614 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.5706 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.315 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.4318 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -168.4652 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -47.3508 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.5324 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.101 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.0135 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.1034 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -55.5934 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 66.1724 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -175.6559 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.3253 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.5596 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.6121 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.9028 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.3315 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.1598 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.3327 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.9366 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.1221 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -56.1472 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.3917 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.339 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.2529 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.323 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5061 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.5598 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.5102 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.6812 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1699 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.76 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4109 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.6266 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.8122 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.8001 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.7611 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.0539 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3849 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5817 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.983 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.1209 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2803 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 167.0797 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.913 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -13.5485 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 166.4587 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5448 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.4238 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4624 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.569 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7178 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1322 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2893 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8749 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3095 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8261 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.7325 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7841 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8846 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0206 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.365 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.499 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9452 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0872 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.191 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.951 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0334 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5487 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8906 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3085 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5605 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.7729 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1837 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4828 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.7434 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5784 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.5176 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1605 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9351 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0419 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.4013 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7056 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8109 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.1893 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2962 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9178 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.3145 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4432 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9304 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1727 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.7835 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0921 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9799 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.6712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900804 8.090835 6.694008 2 9 0 -1.723566 11.016853 3.033709 3 9 0 2.311077 9.211221 -0.086314 4 8 0 1.182467 8.320945 4.470128 5 7 0 1.081539 11.278817 4.989411 6 7 0 2.355163 11.067791 5.378236 7 7 0 2.183463 13.004700 4.225258 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564426 4.011035 12.041787 10 6 0 2.971855 12.129514 4.897505 11 6 0 1.001231 12.430685 4.301019 12 6 0 0.044784 10.309816 5.235368 13 6 0 0.064245 9.133170 4.230340 14 6 0 -1.252294 8.309447 4.388236 15 6 0 -1.246140 7.079334 3.480128 16 6 0 -1.420546 7.885672 5.816485 17 6 0 -2.169513 7.368995 8.064571 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813723 4.524083 11.323215 20 6 0 0.071478 6.388578 8.713489 21 6 0 -0.191073 6.311948 10.084731 22 6 0 0.701814 5.700178 10.942720 23 6 0 1.886971 5.155133 10.439307 24 6 0 2.162997 5.231914 9.071960 25 6 0 1.260684 5.843354 8.221581 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216689 9.193190 1.984999 28 6 0 1.305861 9.653685 0.684411 29 6 0 0.399077 10.549148 0.148836 30 6 0 -0.633363 11.001705 0.958261 31 6 0 -0.719153 10.539124 2.255745 32 1 0 4.028214 12.281035 5.043820 33 1 0 0.073644 12.798908 3.895199 34 1 0 1.028591 7.882513 5.322464 35 1 0 -2.084132 8.959729 4.117382 36 1 0 -2.727625 7.220849 8.972577 37 1 0 -1.093676 6.747415 10.489819 38 1 0 0.493876 5.647040 12.001424 39 1 0 3.079492 4.810999 8.684761 40 1 0 1.467170 5.898154 7.163157 41 1 0 1.944552 8.498196 2.371679 42 1 0 0.505967 10.884645 -0.871748 43 1 0 -1.366770 11.708208 0.598876 44 1 0 -0.910044 10.827567 5.197710 45 1 0 0.190144 9.913115 6.237514 46 1 0 -0.388028 6.452609 3.714420 47 1 0 -2.155320 6.497329 3.620379 48 1 0 -1.183271 7.378034 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831693 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655287 4.216188 4.777815 0.000000 5 N 5.378470 3.429579 5.616912 3.004804 0.000000 6 N 6.182129 4.704831 5.771491 3.121705 1.348271 7 N 7.489364 4.542709 5.744251 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329668 12.577353 13.255326 9.032114 10.426955 10 C 7.350270 5.172884 5.813047 4.229628 2.074951 11 C 6.307660 3.321071 5.597262 4.117209 1.344296 12 C 3.965854 2.911059 5.887554 2.415683 1.440250 13 C 3.993450 2.859450 4.867016 1.402722 2.492966 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296268 17 C 1.712975 6.230194 9.481899 5.006197 5.942446 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173560 11.465555 12.345009 8.002622 9.420401 20 C 3.976234 7.543408 9.508925 4.793167 6.229239 21 C 4.690851 8.614033 10.868150 6.119351 7.228528 22 C 6.061819 9.833715 11.685749 6.999564 8.167453 23 C 6.750438 10.111312 11.288065 6.793365 8.237087 24 C 6.282529 9.221245 9.986531 5.628536 7.375757 25 C 4.970175 7.911059 9.025906 4.496441 6.326395 26 C 5.198973 2.365698 3.614112 2.345787 2.878110 27 C 6.351670 3.615334 2.342722 2.633979 3.659864 28 C 7.500253 4.068766 1.341734 4.015355 4.606995 29 C 7.731222 3.612043 2.345440 4.924647 4.942605 30 C 6.820062 2.344409 3.600930 4.776706 4.389517 31 C 5.518324 1.357313 4.053500 3.666055 3.355975 32 H 8.263909 6.222674 6.220177 4.910164 3.112923 33 H 6.232707 2.673546 5.807758 4.648891 2.126930 34 H 4.167095 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087049 3.347109 4.019960 36 H 2.445147 7.119546 10.555264 6.063916 6.844154 37 H 4.413465 8.615013 11.380566 6.625218 7.451152 38 H 6.757562 10.685123 12.732596 8.021493 9.012801 39 H 7.105235 9.670387 9.842976 5.803582 7.712334 40 H 4.909903 7.309871 8.015199 3.633646 5.815962 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755120 4.498988 2.583733 5.963711 5.902529 43 H 7.251847 2.556108 4.497887 5.740971 5.045333 44 H 3.700235 2.319600 6.396022 3.345315 2.052662 45 H 3.617050 3.891644 6.706848 2.577472 2.053653 46 H 4.227975 4.804097 5.416704 2.555039 5.203606 47 H 3.541497 4.577848 6.407299 3.897239 5.934151 48 H 4.647011 3.727068 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675348 0.000000 9 N 9.780749 11.995466 7.608463 0.000000 10 C 1.318584 1.356256 6.129823 10.830587 0.000000 11 C 2.202501 1.316399 5.756762 11.720920 2.080831 12 C 2.435732 3.585620 3.288207 9.919166 3.463119 13 C 3.210721 4.413599 2.959804 9.975282 4.228165 14 C 4.647829 5.820343 2.465272 10.012691 5.718015 15 C 5.699121 6.886753 3.135670 10.288732 6.730880 16 C 4.957209 6.459515 1.300712 8.866631 6.176399 17 C 6.431966 8.090112 2.300827 7.744172 7.689377 18 C 5.708345 7.603127 1.376160 6.844832 7.014877 19 C 8.852862 11.076962 6.466732 1.158931 9.957777 20 C 6.183378 8.269086 2.455417 5.378752 7.478787 21 C 7.159082 9.206779 3.726278 4.819548 8.411628 22 C 7.906220 10.033724 4.865292 3.500814 9.112303 23 C 7.796998 10.015889 5.071485 2.586649 8.973881 24 C 6.909268 9.160084 4.230314 3.503487 8.102913 25 C 6.047912 8.252697 2.851616 4.822716 7.313918 26 C 3.660003 4.168026 4.416992 11.331578 4.287127 27 C 4.040336 4.525597 5.179528 11.554462 4.492805 28 C 5.013255 4.953492 6.521648 12.881406 5.162890 29 C 5.607307 5.082419 7.185223 13.935877 5.627309 30 C 5.335901 4.756024 6.661273 13.759922 5.457765 31 C 4.413712 4.287567 5.338179 12.519249 4.809550 32 H 2.093536 2.144024 6.855701 10.843411 1.077154 33 H 3.225135 2.145373 6.092403 12.481153 3.138843 34 H 3.450928 5.364177 1.995169 8.158928 4.689763 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317991 8.950350 3.339809 7.701484 8.554839 37 H 7.529172 9.441292 4.069141 5.620880 8.761821 38 H 8.758742 10.837833 5.823076 3.479428 9.931188 39 H 7.113734 9.371594 4.865502 3.484928 8.241089 40 H 5.540724 7.723168 2.495552 5.635666 6.799051 41 H 3.976280 4.878669 4.934907 10.782838 4.541103 42 H 6.520381 5.769584 8.253938 14.945236 6.396451 43 H 6.091403 5.237909 7.413479 14.645934 6.122040 44 H 3.279005 3.905811 3.767044 10.645534 4.105402 45 H 2.599797 4.192899 2.687512 8.939234 3.800785 46 H 5.620790 7.057154 2.928852 9.535629 6.701921 47 H 6.657601 7.844540 3.443115 10.479373 7.722725 48 H 5.898794 6.796931 4.135819 11.232193 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547565 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549150 1.529011 0.000000 16 C 5.368313 2.891603 2.505337 1.499263 2.477733 17 C 7.059650 4.642837 4.775283 3.903996 4.685471 18 C 6.701335 4.261539 4.243361 3.657516 4.328800 19 C 10.728966 8.843280 8.894503 8.885685 9.193791 20 C 7.539323 5.241578 5.256564 4.914257 5.440710 21 C 8.503638 6.289268 6.503720 6.129131 6.732223 22 C 9.460527 7.365753 7.566239 7.320388 7.834977 23 C 9.560167 7.552840 7.595946 7.511335 7.870775 24 C 8.714005 6.707559 6.562457 6.562979 6.804686 25 C 7.670141 5.508645 5.308895 5.204922 5.503925 26 C 3.274630 2.526941 1.516902 2.515737 3.005705 27 C 3.986446 3.631132 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577776 29 C 4.598195 5.104470 4.333103 5.071075 5.083686 30 C 3.985964 4.385458 3.832046 4.404096 4.703223 31 C 3.274274 3.084532 2.547438 3.131008 3.707691 32 H 3.120380 4.448607 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035407 35 H 4.647658 2.757701 2.158324 1.090038 2.155043 36 H 7.929074 5.585222 5.825832 4.937391 5.690502 37 H 8.659645 6.449500 6.798065 6.300351 7.019201 38 H 10.274799 8.229379 8.528038 8.252160 8.814283 39 H 9.033049 7.165525 6.900344 7.033039 7.137551 40 H 7.147230 5.020191 4.586387 4.572746 4.724610 41 H 4.480700 3.884817 2.719075 3.784435 3.663651 42 H 5.421535 6.151422 5.412401 6.114782 6.040621 43 H 4.453679 5.044308 4.676125 5.091555 5.453682 44 H 2.650852 1.086822 2.180831 2.667079 4.136702 45 H 3.278115 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766971 2.156115 1.088133 47 H 6.755132 4.688679 3.499454 2.165371 1.088582 48 H 5.812253 4.236027 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367169 0.000000 19 C 7.717084 6.598857 5.685905 0.000000 20 C 3.586092 2.530682 1.466167 4.219825 0.000000 21 C 4.712338 3.018711 2.496326 3.709326 1.398252 22 C 5.963143 4.394679 3.763919 2.447067 2.416752 23 C 6.306029 5.195731 4.258192 1.427720 2.792106 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397661 26 C 3.835243 6.192423 5.727869 10.277346 6.743691 27 C 4.831656 7.194113 6.541548 10.561882 7.379020 28 C 6.074319 8.471411 7.885296 11.906747 8.755040 29 C 6.521302 8.908979 8.511967 12.922797 9.527379 30 C 5.825089 8.127484 7.909772 12.699380 9.051039 31 C 4.495734 6.774638 6.558647 11.440320 7.717161 32 H 7.043097 8.465513 7.693712 10.053661 7.990199 33 H 5.483050 7.204123 7.028729 11.452344 8.019243 34 H 2.498468 4.243905 3.233196 7.104559 3.827135 35 H 2.116813 4.256528 4.325156 9.776909 5.690489 36 H 3.480138 1.076062 2.205823 6.595800 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850543 5.055450 4.635703 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667281 3.396724 40 H 3.755351 4.025095 2.674281 4.583378 2.142896 41 H 4.854458 7.114046 6.284532 9.832549 6.940997 42 H 7.578770 9.968741 9.584199 13.946311 10.596234 43 H 6.468239 8.672357 8.596874 13.568331 9.808871 44 H 3.049302 4.665499 4.602088 9.545793 5.747061 45 H 2.623378 3.921564 3.446825 7.860609 4.308931 46 H 2.745622 4.789287 4.146998 8.477274 5.020551 47 H 2.700051 4.528891 4.396532 9.376501 5.559697 48 H 3.427316 5.715033 5.377690 10.154617 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404624 1.398248 0.000000 24 C 2.780975 2.419518 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012208 9.055105 9.015262 7.911950 6.700143 27 C 8.711430 9.628447 9.393110 8.173875 7.079428 28 C 10.088312 11.010359 10.757912 9.520385 8.445686 29 C 10.817770 11.836895 11.713370 10.535964 9.383820 30 C 10.270438 11.383247 11.420365 10.341288 9.107789 31 C 8.912962 10.044803 10.136564 9.106813 7.846095 32 H 8.879367 9.442967 9.191012 8.330369 7.694227 33 H 8.970007 10.022680 10.224520 9.403385 8.276858 34 H 5.160760 6.037934 5.861528 4.729828 3.552030 35 H 6.797328 8.060484 8.379221 7.515487 6.143618 36 H 2.914976 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379671 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080304 2.142044 40 H 3.384759 3.861354 3.385480 2.138125 1.079769 41 H 8.296490 9.101431 8.733041 7.457217 6.460435 42 H 11.892849 12.903438 12.754390 11.557528 10.424627 43 H 10.976489 12.139628 12.262288 11.233645 9.970239 44 H 6.692586 7.867233 8.214265 7.467579 6.220791 45 H 5.283446 6.336371 6.570592 5.817205 4.652476 46 H 6.374907 7.348621 7.216867 6.058140 4.837762 47 H 6.758734 7.900338 8.039863 7.068867 5.767827 48 H 7.786847 8.873847 8.856185 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390877 0.000000 28 C 2.398612 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783454 2.377549 1.387771 0.000000 31 C 1.389700 2.373253 2.711784 2.385290 1.380148 32 H 5.176853 5.176471 5.772229 6.334899 6.329201 33 H 3.348091 4.237526 4.660466 4.382073 3.515025 34 H 3.182844 3.590533 4.972471 5.854371 5.615845 35 H 2.706000 3.936621 4.874312 4.943879 4.031680 36 H 7.235674 8.262808 9.533173 9.935404 9.105496 37 H 8.309247 9.146124 10.504771 11.118337 10.448037 38 H 10.029826 10.650183 12.032760 12.826671 12.324551 39 H 8.139299 8.219516 9.518560 10.628876 10.573975 40 H 5.883787 6.142746 7.490273 8.483707 8.304169 41 H 2.140755 1.078110 2.142419 3.396459 3.861471 42 H 3.895576 3.395166 2.139327 1.079618 2.158868 43 H 3.400128 3.862760 3.372141 2.159669 1.079902 44 H 2.888946 4.185176 5.163148 5.223260 4.252035 45 H 3.444736 4.433506 5.670017 6.125373 5.452863 46 H 3.359486 3.616185 4.721981 5.487673 5.324554 47 H 3.997924 4.616555 5.528315 5.915556 5.449095 48 H 2.664474 3.042591 3.799991 4.217541 3.951582 31 32 33 34 35 31 C 0.000000 32 H 5.774523 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417799 5.331264 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756335 9.310316 8.046218 5.279231 5.197182 37 H 9.072888 9.301270 9.026197 5.700354 6.817865 38 H 10.971881 10.242543 10.818350 7.063410 8.931861 39 H 9.411342 8.364088 9.786814 4.994541 8.045864 40 H 7.099387 7.196645 7.761564 2.741931 5.591219 41 H 3.357700 5.078568 4.931281 3.150425 4.414837 42 H 3.376614 7.024961 5.155103 6.903202 5.941829 43 H 2.128704 7.013665 3.759011 6.533450 4.522016 44 H 2.962228 5.150014 2.559367 3.528061 2.456504 45 H 4.131972 4.665055 3.718577 2.379844 3.252112 46 H 4.351663 7.432432 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689822 3.866926 2.513065 48 H 3.200020 7.615999 5.753004 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283207 4.941577 2.469163 0.000000 41 H 8.187350 8.843091 10.147193 7.398548 5.472328 42 H 10.990462 12.196751 13.897885 11.612023 9.505194 43 H 9.597249 11.068640 13.046756 11.520515 9.212911 44 H 5.528258 6.684893 8.665990 8.017170 5.814916 45 H 4.821020 5.454535 7.177346 6.353655 4.313643 46 H 5.806214 6.818422 8.372641 6.278763 3.955119 47 H 5.431117 6.955490 8.830806 7.476292 5.102228 48 H 6.719069 8.079678 9.865097 7.988538 5.618509 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519550 0.000000 44 H 4.643397 6.232709 4.704614 0.000000 45 H 4.474888 7.182286 6.118871 1.768568 0.000000 46 H 3.380578 6.440117 6.187558 4.648968 4.321503 47 H 4.729870 6.819839 6.074912 4.773851 4.900836 48 H 3.322963 5.107478 4.707068 4.427744 4.771775 46 47 48 46 H 0.000000 47 H 1.770358 0.000000 48 H 1.767768 1.767757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392848 0.0703510 0.0656579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31655 -24.91846 -24.90032 -19.32125 -14.56846 Alpha occ. eigenvalues -- -14.50868 -14.49984 -14.48477 -14.46761 -10.40629 Alpha occ. eigenvalues -- -10.40099 -10.40086 -10.39849 -10.37226 -10.37116 Alpha occ. eigenvalues -- -10.36245 -10.36203 -10.36140 -10.35383 -10.35048 Alpha occ. eigenvalues -- -10.34861 -10.34744 -10.34194 -10.34160 -10.34035 Alpha occ. eigenvalues -- -10.33611 -10.33363 -10.33215 -10.33048 -10.32573 Alpha occ. eigenvalues -- -10.30946 -8.10422 -6.04093 -6.03746 -6.03486 Alpha occ. eigenvalues -- -1.27527 -1.26214 -1.11187 -1.07474 -1.02287 Alpha occ. eigenvalues -- -0.94073 -0.93360 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F -0.303508 4 O -0.573668 5 N -0.298484 6 N -0.275201 7 N -0.495678 8 N -0.514906 9 N -0.491583 10 C 0.208265 11 C 0.285572 12 C -0.049686 13 C 0.220762 14 C -0.143825 15 C -0.317715 16 C 0.062644 17 C -0.363729 18 C 0.263437 19 C 0.251821 20 C 0.069273 21 C -0.127856 22 C -0.089239 23 C 0.052384 24 C -0.083865 25 C -0.118439 26 C -0.013726 27 C -0.149127 28 C 0.349755 29 C -0.150922 30 C -0.147868 31 C 0.310671 32 H 0.134067 33 H 0.150301 34 H 0.340326 35 H 0.139710 36 H 0.173573 37 H 0.123989 38 H 0.142899 39 H 0.144496 40 H 0.140261 41 H 0.157826 42 H 0.140378 43 H 0.141037 44 H 0.147432 45 H 0.156984 46 H 0.137199 47 H 0.127066 48 H 0.133786 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.314928 2 F -0.311814 3 F -0.303508 4 O -0.233342 5 N -0.298484 6 N -0.275201 7 N -0.495678 8 N -0.514906 9 N -0.491583 10 C 0.342331 11 C 0.435873 12 C 0.254731 13 C 0.220762 14 C -0.004115 15 C 0.080336 16 C 0.062644 17 C -0.190156 18 C 0.263437 19 C 0.251821 20 C 0.069273 21 C -0.003867 22 C 0.053660 23 C 0.052384 24 C 0.060631 25 C 0.021822 26 C -0.013726 27 C 0.008698 28 C 0.349755 29 C -0.010545 30 C -0.006832 31 C 0.310671 Electronic spatial extent (au): = 100069.9701 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3113 Y= 0.2772 Z= -1.9027 Tot= 9.5078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.7772 YY= -202.7391 ZZ= -216.3894 XY= -75.4338 XZ= -71.8202 YZ= 3.4654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1914 YY= 1.2295 ZZ= -12.4208 XY= -75.4338 XZ= -71.8202 YZ= 3.4654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -248.9647 YYY= -5217.9077 ZZZ= -3697.3136 XYY= -795.7955 XXY= -1597.6807 XXZ= -1153.1815 XZZ= -824.7022 YZZ= -1430.3303 YYZ= -1100.6019 XYZ= -439.4977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3553.1135 YYYY= -96151.6559 ZZZZ= -56262.5815 XXXY= -1739.4366 XXXZ= -2261.8912 YYYX= -9517.3705 YYYZ= -25948.6244 ZZZX= -10342.4328 ZZZY= -22312.6947 XXYY= -15226.2966 XXZZ= -10196.4684 YYZZ= -20569.6228 XXYZ= -7999.1992 YYXZ= -3931.6700 ZZXY= -4373.1998 N-N= 3.133784811785D+03 E-N=-1.047112693329D+04 KE= 1.783970232768D+03 THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Feb 18 09:32:20 2024. Job cpu time: 2 days 7 hours 29 minutes 43.0 seconds. Elapsed time: 0 days 13 hours 53 minutes 51.8 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1